NMPC 099-1-methyldodecylamine (123297)
 OpenBabel06192408123D

 43 42  0  0  1  0  0  0  0  0999 V2000
    6.1113   -1.3509    0.4015 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8135   -0.3309   -0.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4708    0.4363    0.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0539    0.5273    0.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7119   -0.4104   -0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3353   -0.2319   -0.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9955    0.3704    0.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6136    0.5837    0.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2719   -0.4230   -0.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9249   -0.1130   -0.3555 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5891    0.3358    0.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8236   -0.4867   -0.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1167    0.8157   -0.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1064    0.2776    0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8599   -1.2409    0.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8001   -0.6464   -1.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4686    0.7358    1.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5059    1.3556   -0.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9991    1.4457   -0.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0817    0.8271    1.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7044   -0.7250   -1.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6910   -1.3208    0.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3681   -1.1508    0.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2985   -0.5367   -1.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0018    1.2877   -0.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0063    0.6824    1.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5317    1.5231   -0.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6579    0.8656    1.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2251   -0.7815   -1.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2853   -1.3178    0.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8849   -0.3611   -1.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5678    1.2481   -0.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6630    0.6565    1.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7885   -0.7509   -1.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8288   -1.4241    0.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2103    1.0884    0.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0533    0.3395   -0.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0076    1.7396   -0.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3892   -2.0237    0.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9986   -1.7807    0.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1853    0.5237    1.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1453    1.2098   -0.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9771   -0.3263   -0.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 13  1  0  0  0  0
 10 31  1  6  0  0  0
 11 12  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
123297

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
226
132
248
40
137
194
315
232
9
205
114
229
86
103
12
19
52
301
204
24
216
30
163
211
209
107
243
217
8
215
28
267
299
35
2
179
134
13
123
230
106
131
98
53
286
329
85
10
322
151
101
282
249
319
135
257
29
169
133
275
136
46
16
193
234
126
141
23
184
174
56
59
145
177
228
173
14
104
207
119
54
65
6
94
219
182
57
117
220
317
291
208
162
50
186
99
45
42
142
66
31
150
7
310
175
153
256
61
33
84
270
233
80
34
166
312
81
201
3
239
68
276
161
330
25
190
22
155
129
328
305
154
72
308
26
74
251
32
297
4
241
212
237
269
11
277
130
47
244
235
287
168
138
122
73
324
185
108
21
242
158
5
109
164
62
63
198
304
316
38
253
195
95
18
55
274
51
37
44
156
314
295
302
41
288
83
111
112
273
271
263
92
262
214
309
100
165
260
43
159
36
70
218
178
210
139
203
213
327
306
60
91
78
323
278
76
82
246
97
128
15
285
200
236
258
188
170
303
240
69
171
225
221
283
187
115
318
189
120
71
259
67
331
113
268
160
202
143
149
90
58
75
261
64
124
332
79
96
222
197
311
127
180
87
88
183
238
121
290
254
293
298
181
146
292
140
48
247
118
245
231
296
77
39
125
20
110
27
307
284
49
224
89
265
250
176
196
17
326
264
280
148
167
325
321
266
300
320
206
294
93
252
147
157
227
223
102
313
279
255
105
192
116
272
191
172
199
281
144
289
152

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.99
10 0.27
39 0.36
40 0.36

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 cation
1 1 donor
1 14 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0001E1A100000001

>  <PUBCHEM_MMFF94_ENERGY>
-6.1679

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10968037 39 18343020000232849959
11315181 36 18060705013871170659
12091667 2 18409449194453875345
13533116 47 18187075118945537930
14123256 10 18260547827202601617
14251764 18 18273216387282417977
14251764 46 18410575093253013513
17834076 25 18410293613997166317
18006028 8 17418374697027016913
20281389 69 18335419062574141157
20621476 8 17240761761834327975
21130983 4 9007055777127032735
22224240 67 14996283642938095553
23035841 295 18201999932783181191
23402539 116 17989201560191684789
23521765 1 18341895198940894701
28498 318 18410292480131276519
33684 2 18410855460128161794
42788 4 18341895194830660665
57583515 80 18407761443862600795
59755656 520 18259979401572774415
8209 1 18343584049096655228

>  <PUBCHEM_SHAPE_MULTIPOLES>
283.13
24.24
0.9
0.65
10.57
0.09
0
-0.36
-0.93
-0.78
0.04
-0.07
0.01
-0.32

>  <PUBCHEM_SHAPE_SELFOVERLAP>
502.925

>  <PUBCHEM_SHAPE_VOLUME>
184

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 098-1-Methylcycloheptanol (77376)
 OpenBabel06192408123D

 25 25  0  0  0  0  0  0  0  0999 V2000
   -2.0044    0.5208    1.0668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1761    0.0067    0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3510   -1.1478    0.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3631    1.1750   -0.5738 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8863   -1.5488   -0.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9104    1.5364    0.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1226   -0.7414    0.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1200    0.7152   -0.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1447   -0.5161   -1.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0032   -2.0267    0.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0630   -0.9147    1.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0045    2.0669   -0.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1013    0.9708   -1.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7069   -1.4910   -1.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1017   -2.6018    0.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7649    1.4646    1.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1383    2.5889   -0.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0049   -1.2281   -0.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2591   -0.7829    1.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0251    1.1919    0.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2110    0.7565   -1.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8209   -1.2713   -0.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7841    0.2924   -1.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6145   -0.9575   -1.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4243    0.9049    1.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 25  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
77376

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
5
8
7
2
6
1
4
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
2 0.28
25 0.4

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
7 2 3 4 5 6 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00012E4000000005

>  <PUBCHEM_MMFF94_ENERGY>
19.8006

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
15310529 11 16153431670605973452
16945 1 18333168366877800142
18185500 45 18342171120583017894
21040471 1 18192432085371469476
21922407 69 17418375834818491858
23235685 24 18335143149690601732
23552423 10 18261673645394432358
241688 4 18338789022847608080
2748010 2 17903922497748756492
29004967 10 18114191816991051864
5084963 1 18340755005551780498
66348 1 18265615579273938078

>  <PUBCHEM_SHAPE_MULTIPOLES>
179.35
2.87
1.64
0.92
0.04
0.01
0.02
0.06
-0.22
-0.5
0
0.45
0
-0.15

>  <PUBCHEM_SHAPE_SELFOVERLAP>
343.405

>  <PUBCHEM_SHAPE_VOLUME>
109.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 097-1-Methyl-6-methylenebicycloheptane (564534)
 OpenBabel06192408123D

 23 24  0  0  1  0  0  0  0  0999 V2000
   -0.5724    0.7298   -0.0178 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2532   -0.2407    0.8587 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6299    1.0216   -0.9477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7251   -0.1017   -0.5864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4075   -1.6113    0.7175 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4093    0.0823   -0.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2042   -1.5326   -0.5792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0654    1.9723    0.6976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6820   -0.3196   -0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3944    0.0571    1.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9772    2.0607   -0.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4973    0.7015   -1.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0184    0.2236   -1.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6097   -0.0404    0.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0916   -1.7783    1.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3177   -2.4309    0.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5452   -1.7004   -1.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0089   -2.2720   -0.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7783    1.7189    1.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2425    2.5242    1.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5668    2.6518   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0482   -1.0131    0.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3592    0.0441   -0.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  1  0  0  0
  3  6  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  9  2  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
564534

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
1
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
2 0.14
22 0.15
23 0.15
3 0.14
6 -0.31
9 -0.27

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
4 1 2 3 6 rings
7 1 2 3 4 5 6 7 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00089D3600000002

>  <PUBCHEM_MMFF94_ENERGY>
17.0997

>  <PUBCHEM_FEATURE_SELFOVERLAP>
14.521

>  <PUBCHEM_SHAPE_FINGERPRINT>
10702982 57 18054226518617558549
12423570 1 15798781136796843829
13024252 1 13479137895308183806
137420 1 11984217073936462201
16945 1 18271801294073549822
18185500 45 18260535732305748678
21040471 1 18124318207466524976
23552423 10 18042403698091928774
29004967 10 17984139545874843706
369184 2 16917064430536655566
5084963 1 18041000596389520716

>  <PUBCHEM_SHAPE_MULTIPOLES>
185.22
2.36
1.79
0.99
1.56
0.14
0.01
-0.23
-0.3
-0.82
0.25
-0.11
0.04
-0.31

>  <PUBCHEM_SHAPE_SELFOVERLAP>
385.835

>  <PUBCHEM_SHAPE_VOLUME>
105.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 096-1-Methyl-4-(6-methylhept-5-en-2-yl) cyclohex-2-enol (11557520)
 OpenBabel06192408123D

 41 41  0  0  1  0  0  0  0  0999 V2000
    1.1583   -0.7121    0.0108 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2359   -1.8339    0.4827 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2186    0.4236    1.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5706   -1.2494   -0.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1988   -1.3389    0.7540 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1003    1.5735    0.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2042   -2.9488   -0.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3858    1.1178   -0.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5912   -0.1641   -0.4520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9387   -0.7667   -0.4634 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4214    2.1783   -0.3352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3512   -0.3613   -0.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8909    0.8722   -0.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3435    1.0695    0.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1632    2.1402   -0.5076 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7795   -0.2952   -0.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6195   -2.2588    1.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6131    0.0453    1.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2312    0.8462    1.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5635   -1.8472   -1.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9093   -1.9034    0.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2119   -0.6141    1.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7788   -2.1922    1.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3219    2.2309    1.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5405    2.1702   -0.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0402   -2.5641   -1.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1412   -3.5156   -0.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5903   -3.6706   -0.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5390   -0.4588   -0.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9973   -1.5229   -1.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3775    0.0683   -0.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7260    2.6260    0.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0181    2.9674   -0.9779 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3195    1.7804   -0.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9985   -1.1957    0.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4399    1.7269    1.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8746    1.5264   -0.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8486    0.1275    0.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0916    2.0029   -0.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5809    2.5769   -1.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2740    2.8685    0.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 16  1  6  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2 17  1  1  0  0  0
  3  6  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  9  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5 10  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  2  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
11557520

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
63
115
134
42
121
109
75
124
84
25
136
40
125
96
135
128
81
131
80
8
139
85
108
77
67
113
54
137
132
51
91
100
119
65
110
130
71
138
41
97
10
27
99
118
23
70
62
126
122
102
38
123
73
98
15
95
61
120
9
78
86
49
47
105
29
55
21
26
13
48
92
46
103
57
117
3
1
32
76
50
89
7
68
82
111
16
6
4
24
127
56
34
2
18
22
31
93
66
39
88
33
133
14
20
106
87
64
107
36
30
28
129
83
79
114
94
60
11
112
59
53
19
101
37
45
74
44
43
116
90
5
104
52
35
72
58
69
17
12

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
10 0.14
11 0.14
12 -0.29
13 -0.28
14 0.14
15 0.14
29 0.15
35 0.15
4 0.14
6 0.14
8 -0.28
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 7 hydrophobe
3 13 14 15 hydrophobe
4 2 5 10 12 hydrophobe
6 1 3 4 6 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00B05A900000003F

>  <PUBCHEM_MMFF94_ENERGY>
16.4149

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.305

>  <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 17968657116401316809
10498660 4 18334286561824726381
10608611 8 18339079414266102442
10681291 71 18410300224295018593
11046707 91 10231769889153317408
11715629 250 18335414622068093533
122479 349 18261113027529189914
12363563 72 9799414459575833429
12500047 106 18198060477078309870
12730499 353 18410865334938892867
13081056 2 18336267855912904389
13464514 151 18266466403468276074
14123255 52 18409727357161585263
14252887 29 12396297024172582402
14415576 193 18410856521138214271
15196674 1 18410292523376263917
15279308 100 18269837674076306074
15422964 175 8141819290914875650
15775835 57 18413107260311079791
1741750 31 18337669827527295234
17834072 32 18337112387895933036
1798214 55 18408882940784769901
18186145 218 18201731651518839938
20621476 66 18263647424076631676
20645477 56 18197783412790347954
21250096 35 8934998170504682021
21524375 3 18408879637939231499
21652331 79 18335420145496659085
221357 26 18272369716179673485
231179 274 18187642466607482677
23402655 69 18130790074567617292
23559900 14 18202285806276011790
25 1 18411981342897664603
3060560 45 18129940074786201599
4028521 119 18335976502659320469
474 4 18409449172282830113
568465 68 12973873836544207916
633830 44 18411979144001055519
6430166 295 18408879651003007282
6442390 28 18261401065559184243
76465 3 10735613366320814468
7808743 9 18263362667143364156

>  <PUBCHEM_SHAPE_MULTIPOLES>
308.69
9.15
2.74
0.85
5.91
0.64
0.08
-7.18
-1.07
-0.71
-0.34
-0.08
0.04
0.22

>  <PUBCHEM_SHAPE_SELFOVERLAP>
598.181

>  <PUBCHEM_SHAPE_VOLUME>
187.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 095-1-Methyl-4-(1-methylpropyl)benzene (519195)
 OpenBabel06192408123D

 27 27  0  0  1  0  0  0  0  0999 V2000
   -1.9063    0.3886    0.4236 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7355   -0.4806   -0.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4075    0.2233    0.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3044    1.8634    0.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1583    0.5478   -0.9778 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3486   -0.2471    1.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5200   -1.9752   -0.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3179   -0.0776   -0.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5346    0.3957   -1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249   -0.3991    1.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7894   -0.2391   -0.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1726    0.0853    1.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5200   -0.2275   -1.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8008   -0.2682   -0.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1482    2.2424   -0.7275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3643    1.9981    0.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7242    2.4917    0.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4345    0.9184   -1.8081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1015   -0.5007    2.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1898   -2.5432   -0.9927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4940   -2.2710   -0.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7323   -2.2643    0.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9852    0.6515   -2.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3250   -0.7671    1.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1756   -1.0571    0.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0364   -0.4792   -1.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3056    0.6848    0.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 12  1  1  0  0  0
  2  7  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  9  1  0  0  0  0
  5 18  1  0  0  0  0
  6 10  2  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
519195

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
8
2
7
6
3
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 0.14
10 -0.15
11 0.14
18 0.15
19 0.15
23 0.15
24 0.15
3 -0.14
5 -0.15
6 -0.15
8 -0.14
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 4 hydrophobe
1 7 hydrophobe
6 3 5 6 8 9 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0007EC1B00000001

>  <PUBCHEM_MMFF94_ENERGY>
23.5711

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17418370328702099275
11471102 22 15482398641515714942
11543360 7 18270133408597550084
11769659 78 18342172246223522406
12138202 97 17845366661697546021
124424 183 17059489621874504324
12500047 106 18200026227221310805
12716758 59 18130229233632938513
12932764 1 18335137566196193912
14128692 85 18115864268829742375
14993402 34 17894345596704578142
15775835 57 18041282054281613061
16945 1 18410288099275008641
17844478 74 16773801419405903073
18534176 82 17917992733222186153
19026448 4 18060700572563821256
19026448 5 18410858742121472924
20201158 50 16630529513962467287
20715346 28 16988547018431587432
21061003 4 16128665179426910459
23402539 116 18129935685930914133
23402655 69 16371266875989400727
2748010 2 14763189416007527208
29004967 10 15769782350795761234
5084963 1 15286221599392080537
528886 8 16805322184380872889
63268167 104 17095518487359828424

>  <PUBCHEM_SHAPE_MULTIPOLES>
226.37
4.99
1.39
1.16
1.81
0.1
-0.1
0.81
0.61
-1.63
0.05
0.33
0
-0.49

>  <PUBCHEM_SHAPE_SELFOVERLAP>
455.916

>  <PUBCHEM_SHAPE_VOLUME>
129.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 094-1-Methyl-3-propylbenzene (14092)
 OpenBabel06192408123D

 24 24  0  0  0  0  0  0  0  0999 V2000
    1.8097   -0.0291    0.6791 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3744    0.2060    0.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6637   -0.2619   -0.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5090   -0.8705    0.2716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8515   -0.6502   -0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0846    1.5030    0.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1311   -0.4667   -0.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3105    0.6469   -0.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4271    1.7234   -0.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7963   -1.8008   -0.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2038    0.8268    1.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8996   -0.8903    1.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2958   -1.1396   -1.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5721    0.5938   -1.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1517   -1.8820    0.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5940    2.3501    0.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5405    0.4103    0.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2640   -1.3373    0.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7134   -0.6312   -1.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3544    0.8320   -0.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7844    2.7333   -0.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2898   -2.7006   -0.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2196   -2.0120    0.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6165   -1.5909   -0.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  2  0  0  0  0
  4 15  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  2  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
14092

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
4
5
7
3
6
8
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 0.14
10 0.14
15 0.15
16 0.15
2 -0.14
20 0.15
21 0.15
4 -0.15
5 -0.14
6 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 7 hydrophobe
6 2 4 5 6 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0000370C00000002

>  <PUBCHEM_MMFF94_ENERGY>
17.7657

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18260816116650754479
12032990 46 18337955717862423779
12138202 97 18265607693692864607
12716758 59 18339920398885134874
12897270 3 18410291398105258494
12932764 1 17967809414748858408
13024252 1 17022912228672396281
14128692 85 18335705004379850957
14911166 2 18337660950172759981
15219456 202 18059846312016403928
161256 15 18195240250790414921
16945 1 18337659824590673769
20201158 50 18060138696114983798
20281407 28 18273218607801758282
20645477 70 17616800472711608631
20871998 184 18273497879222817615
20871998 22 18123187063615643107
20871999 31 18334289881654740951
21040471 1 18121485861387302817
21061003 4 16988846081499841698
22213442 358 18341331205621793308
23402539 116 18334569144981873750
23552423 10 18187925131142558216
23559900 14 18270675347924484290
2748010 2 18193257801587733277
29004967 10 16917066655139713528
528716 315 18335147487797312558
6333449 129 18341611482033570500

>  <PUBCHEM_SHAPE_MULTIPOLES>
205.8
5.26
1.66
0.73
5.18
0.19
0.01
-1.95
-0.86
-1.45
-0.07
0.17
-0.01
0.12

>  <PUBCHEM_SHAPE_SELFOVERLAP>
412.851

>  <PUBCHEM_SHAPE_VOLUME>
118.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 093-1-Methyl-3-phenylindole (610176)
 OpenBabel06192408123D

 29 31  0  0  0  0  0  0  0  0999 V2000
    1.6836   -1.6710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9359    0.4310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1753   -0.4579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0899   -0.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3165   -1.7429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5819   -0.1741   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0712    1.8335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3776    0.1925    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5607   -2.8219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3529    2.3958   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4869    1.5861    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2665   -0.0360    1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2664   -0.0360   -1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6338    0.2395    1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6338    0.2396   -1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3174    0.3773    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1912   -2.6992   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1973    2.4788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2645   -0.4322    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1801   -2.7833   -0.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9650   -3.7383   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1800   -2.7834    0.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4633    3.4770   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4728    2.0440    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7487   -0.1397    2.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7487   -0.1396   -2.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1663    0.3470    2.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1664    0.3472   -2.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3820    0.5921    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  2  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5 17  1  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 10  1  0  0  0  0
  7 18  1  0  0  0  0
  8 11  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  2  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 14  1  0  0  0  0
 12 25  1  0  0  0  0
 13 15  2  0  0  0  0
 13 26  1  0  0  0  0
 14 16  2  0  0  0  0
 14 27  1  0  0  0  0
 15 16  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
610176

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 0.05
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.15
18 0.15
19 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.05
4 -0.15
5 -0.3
6 0.05
7 -0.15
8 -0.15
9 0.26

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 cation
5 1 2 3 4 5 rings
6 2 4 7 8 10 11 rings
6 6 12 13 14 15 16 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00094F8000000001

>  <PUBCHEM_MMFF94_ENERGY>
40.2768

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.389

>  <PUBCHEM_SHAPE_FINGERPRINT>
10465860 228 18341622490008500033
10608611 8 18187641384513373965
10967382 1 18410855464787249380
10980938 120 18410853269890058660
11031198 65 18335143110956580228
11471102 20 18410292514712515356
11543360 7 15553888926445916304
11640471 11 17703242757899043441
12236239 1 17703790310526388481
12553582 1 18051697637838007374
12654215 9 18334007281481182884
13009979 54 17559680537967047507
13134695 92 18336821970970885470
13140716 1 18266174118649381168
13581323 91 14851599994776909609
13583140 156 16516786229964725896
15219456 202 18113337501035950219
15309172 13 18336829800474719721
15342168 16 18263654020676744141
15442244 35 18125444103015194409
15653759 3 17095240345457321353
15775835 57 18201721794706071685
16752209 62 16415468364517578471
16945 1 18410856560019617190
1813 80 17770795511143706446
18186145 218 18342182210352262476
18219364 16 18263650721751243329
19049666 15 17678168305012043165
19784866 34 18270679908446848048
200 152 18272365425849891839
20279233 1 17748545935630075427
204376 136 18265052620831120744
20510252 161 17549823734209312394
20645476 183 17846210094764429175
20645477 70 18337381643959575791
20715346 28 17822015306808651887
21041028 32 18196378009086053208
21499 59 18340204218845612212
21524375 3 18197214956578096174
21639500 275 18339632421322825709
22096605 113 18337944684064702821
2255824 54 18342177726406736774
22854114 111 18411139155671737633
231179 274 18114456833800920108
23175994 123 18119252753028878455
2334 1 17906171007712516372
23557571 272 17385728019555577789
23559900 14 16733263439407981506
23598291 2 17988638545771757591
25 1 18409448124189542532
2748010 2 18121789593142705252
3060560 45 18342457041257231238
350125 39 17832995218675421784
474 4 18341331209669139680
6049 1 17822579300444264789
633830 44 18129678507093631988
7364860 26 18412826859118663934
7615 1 17846212211998552945
77492 1 17703789202345730823
81228 2 17258209666973895266
81539 233 18259987102158251726
8272917 22 18342182116137132679
84936 182 17987793141436439296
9981440 41 16407853378580170056

>  <PUBCHEM_SHAPE_MULTIPOLES>
324.29
7.09
2.23
0.98
4.44
0.65
0
-1.59
0
-3.19
0
1.09
-0.05
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
723.131

>  <PUBCHEM_SHAPE_VOLUME>
175.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 092-1-Methyl cyclopropane methanol (137701)
 OpenBabel06192408123D

 16 16  0  0  0  0  0  0  0  0999 V2000
   -2.0123   -0.3174   -0.3464 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2642    0.2014    0.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8941   -0.8191   -0.7997 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4502   -0.5872    0.5747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0642   -0.1171    0.6931 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4681    1.6395   -0.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4818   -0.4782   -1.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3759   -1.7542   -0.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3057   -1.3679    1.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4105   -0.0904    0.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4242    0.6810    1.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0377   -1.0372    1.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2777    1.9852   -0.9472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3795    2.2560    0.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4568    1.8310   -0.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1248    0.5293   -0.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
137701

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.68
10 0.1
16 0.4
2 -0.19
3 -0.2
4 -0.2
5 0.38
6 0.09
7 0.1
8 0.1
9 0.1

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 1 donor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
6

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
000219E500000001

>  <PUBCHEM_MMFF94_ENERGY>
12.3647

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9294992553551185579
20096714 4 17977953706241800360
21040471 1 17763183943956962224
24536 1 18200607980831749955
29004967 10 18409170991150533163
5943 1 16118597948136810234

>  <PUBCHEM_SHAPE_MULTIPOLES>
117.61
1.86
1.27
0.88
0.75
0.68
0
-0.54
0
-0.27
0.15
-0.08
-0.13
-0.02

>  <PUBCHEM_SHAPE_SELFOVERLAP>
222.492

>  <PUBCHEM_SHAPE_VOLUME>
75.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 091-1-Iodo-2-methylnonane (537317)
 OpenBabel06192408123D

 32 31  0  0  1  0  0  0  0  0999 V2000
   -3.6557    2.6295    0.1134 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4653   -1.2977    0.7217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8366   -1.4967    0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5734   -0.6555   -0.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5767   -0.2177   -0.3926 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9149   -0.4794    0.5153 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0009    0.1385   -0.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7483    0.7866    0.7622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9375   -0.6324   -0.9753 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3339    0.3386    0.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3969    0.8860   -0.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0954   -2.2839    1.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5659   -0.7149    1.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7118   -2.1626   -0.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4721   -2.0385    0.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2231    0.3258   -0.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7089   -1.2785   -1.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9985    0.2491   -1.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2630   -1.4545    0.8779 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7712    0.1543    1.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6482    1.1054   -0.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1549   -0.5071   -1.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3521    0.3485    1.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7772    1.0512    1.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6091   -1.0020   -0.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8118   -1.4341   -1.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4357    0.1894   -1.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6782   -0.6158    0.7664 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2003    1.0290    1.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0950    1.8542   -1.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3413    1.0244   -0.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5763    0.1984   -1.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 18  1  6  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 10  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
537317

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
171
20
362
310
266
33
395
390
342
19
53
68
194
61
422
428
13
377
407
117
268
245
51
236
313
90
199
8
427
83
297
88
22
381
6
421
192
165
404
74
151
48
331
125
354
298
99
243
26
82
353
332
5
212
376
121
181
246
232
55
142
21
263
43
170
393
174
3
301
91
224
221
80
347
127
172
18
222
14
424
28
112
262
78
183
9
374
169
226
159
50
389
355
2
71
189
299
405
77
288
281
336
116
220
201
137
24
387
54
418
86
409
60
155
148
388
210
412
108
85
42
206
234
113
110
129
158
274
218
213
402
30
140
76
11
23
109
67
208
378
135
179
31
303
316
233
166
141
10
372
363
252
92
358
16
373
114
167
204
34
413
270
191
59
320
35
126
70
380
150
335
398
267
319
197
97
394
161
25
359
326
87
106
278
27
425
308
240
214
52
269
370
258
391
280
255
139
4
327
130
307
205
318
251
29
32
176
305
321
343
17
157
96
420
344
143
379
340
168
196
122
403
15
138
63
56
386
216
144
160
72
7
302
330
314
254
128
152
334
408
257
423
184
107
38
360
46
333
185
241
153
396
175
147
100
279
227
366
351
120
306
397
256
64
89
115
346
223
39
164
419
337
312
338
84
215
131
145
118
410
292
315
180
119
329
304
173
65
417
40
399
235
276
392
79
111
134
47
349
133
219
12
406
198
323
348
62
273
187
132
44
371
365
57
41
352
154
322
289
225
98
341
237
385
384
149
293
239
202
339
383
275
45
49
411
296
283
368
345
209
94
146
195
311
102
416
244
242
95
203
247
328
401
81
317
260
69
400
73
291
93
182
350
104
178
58
295
357
37
249
163
294
190
286
361
124
375
259
36
264
277
265
414
193
284
253
211
248
356
177
105
123
325
66
285
309
231
75
369
271
103
207
136
186
261
101
382
364
290
230
162
156
426
228
229
238
188
217
367
287
272
324
200
282
300
415
250

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
2
1 -0.19
8 0.19

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 hydrophobe
1 11 hydrophobe
1 9 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
000832E500000001

>  <PUBCHEM_MMFF94_ENERGY>
5.4895

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11046707 91 9367339332237900777
14123255 352 18336265647888679860
14123255 52 18265334997830169425
14123260 362 18335146392327580748
14251710 61 9510876181593058809
14251764 75 17838343982300745841
15501527 16 18411986840577252872
15775835 57 18337672993155569169
17834072 32 18338519625367088505
18186145 218 16702294663540287970
18915474 69 11023815185229511888
200 152 14117804613370285066
20112054 13 17968384442055285969
20300324 65 18201435904502649415
20621476 91 9582946888529885652
20645477 56 18202008732801925219
20645477 70 16845025524270821942
20711983 171 18341609265872520405
20767249 213 17240758519044524319
20828058 44 11097851895823198368
20871999 31 17774994679452020861
22485316 2 9727639392887079190
22926399 65 18342176635431997384
23402539 116 18341887541536868031
23402655 69 18130507431386292848
23557571 272 17846785113259518517
23590187 32 18339644413014389137
23590187 49 18339081480456991345
3268164 11 18131622396612283837
4028521 119 18201719505388380193
57483677 103 18335704910070048421
59345605 10 9079107839758753940
59345606 38 18264768766727631109
8199 26 18266460910511189641

>  <PUBCHEM_SHAPE_MULTIPOLES>
238.31
10.6
2.12
0.92
12.04
1.18
-0.02
6.19
-1.85
-2.88
0.08
-0.28
-0.03
-0.77

>  <PUBCHEM_SHAPE_SELFOVERLAP>
403.596

>  <PUBCHEM_SHAPE_VOLUME>
163.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 090-1-Hydroxyl-1,7-dimethyl-4-isopropyl-2,7-cyclodecadiene (5367550)
 OpenBabel06192408123D

 42 42  0  0  1  0  0  0  0  0999 V2000
   -0.9317    0.9906   -1.3726 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4141    0.0941    0.2928 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7897    0.7471    0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5776   -1.3353    0.8516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5759    1.4744   -0.1986 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2678   -2.1205    1.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5685    0.9533    1.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8282    0.6089    0.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6404    1.5030    0.9939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5695   -0.8245    0.5912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5861   -2.2487   -0.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6804   -0.1178   -0.7664 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6427    2.1484   -0.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7997   -1.6859   -0.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0116    2.9139   -0.5151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0022   -3.1010   -1.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9671    0.0049   -0.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2870    0.8451    1.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0997   -1.2992    1.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2054   -1.9403    0.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2873   -1.6787    1.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5202   -3.1321    1.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0035    1.1287    2.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4372    0.5441   -0.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4500    1.1107    0.8439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0425    2.0536    1.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5434   -1.3060    0.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1095   -0.7852    1.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1674   -0.4254   -1.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    0.4348   -1.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0371   -1.0109   -0.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0925    2.1316   -1.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6270    2.5876   -0.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1287    2.8316    0.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3164   -1.8628   -1.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5322    3.3812    0.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1464    3.5365   -0.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6794    2.9381   -1.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2549   -4.0941   -0.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9101   -2.6401   -1.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6912   -3.2415   -2.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5782    0.9896   -2.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 42  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2 17  1  6  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  1  1  6  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  6 11  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  2  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 14  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 14  2  0  0  0  0
 11 16  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5367550

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
5
9
11
1
12
7
3
8
4
10
6
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
10 0.14
11 -0.28
14 -0.29
16 0.14
2 0.14
23 0.15
26 0.15
35 0.15
42 0.4
5 0.42
6 0.14
7 -0.29
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
3 3 12 13 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0051E6FE00000005

>  <PUBCHEM_MMFF94_ENERGY>
33.0222

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18270398433348363448
12173636 292 18411698777073549285
14251711 518 18264756826138124258
14251745 187 17476918429660148200
14817 1 9149497341064973494
15490181 7 18337940260127211736
15775835 57 18188216407450851228
16945 1 18261387853790830187
17990270 104 17834670496613129715
19868273 325 17905885130035813074
20511035 2 17978761576821438019
21041028 32 17182793597388998643
21160774 45 18338509845857690295
21501502 16 18120083988594115593
22802520 49 18051703431848350082
22889148 1 18125693876790697614
2334 1 17617372230945647400
23419403 2 17041829231496714483
23559900 14 18202845457852643224
238 59 17830419853432554533
241688 4 16108105020862922483
2748010 2 18268143150237138234
2897 32 18408316692116896426
3060560 45 18263921034387676052
353137 74 18189329250646597104
44154327 71 18408042914190968045
559249 180 18335423410257340486
81228 2 18050844721603595858
8272917 22 17764872390591895473
90525 40 18337389340155653165

>  <PUBCHEM_SHAPE_MULTIPOLES>
323.4
4.36
3.45
1.18
2.38
0.79
0.01
-1.64
0.67
-1.07
0.85
0.08
0.21
-0.02

>  <PUBCHEM_SHAPE_SELFOVERLAP>
632.909

>  <PUBCHEM_SHAPE_VOLUME>
194.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 089-1H-Indene-1-methanol, alpha.-methyl-, acetate (539704)
 OpenBabel06192408123D

 29 30  0  0  1  0  0  0  0  0999 V2000
   -1.5762    0.2581    0.3199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6184    0.9491   -0.5092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0021   -1.2283   -0.7206 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3611   -0.5513   -0.8316 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1330   -0.2538   -0.5640 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1355   -2.0269    0.5609 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8018   -0.5036    0.6437 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1575   -1.6124    1.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4897   -1.5636   -0.9491 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5486    0.7550   -1.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8949    0.2537    1.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6509    1.5245   -1.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3179    1.2764    0.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7531    0.9616    0.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8395    1.7615    1.6198 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1916   -1.8800   -1.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3614    0.0946   -1.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5083   -2.8557    0.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4666   -2.0194    2.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7909   -1.9595    0.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3836   -1.1417   -1.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1963   -2.4041   -1.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0387    0.9471   -2.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4146    0.0660    1.9609 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9987    2.3239   -1.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1737    1.8873    0.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0097    2.4711    1.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8215    1.0914    2.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7788    2.3216    1.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 16  1  6  0  0  0
  4  9  1  0  0  0  0
  4 17  1  6  0  0  0
  5  7  1  0  0  0  0
  5 10  2  0  0  0  0
  6  8  2  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  1  0  0  0  0
 10 23  1  0  0  0  0
 11 13  1  0  0  0  0
 11 24  1  0  0  0  0
 12 13  2  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 15  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
539704

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
11
28
21
27
1
25
14
17
30
12
29
6
16
3
15
5
24
13
10
7
23
18
20
19
9
26
22
4
8

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.43
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.66
15 0.06
18 0.15
19 0.15
2 -0.57
23 0.15
24 0.15
25 0.15
26 0.15
3 0.28
4 0.28
5 -0.14
6 -0.29
7 0.03
8 -0.18

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
5 3 5 6 7 8 rings
6 5 7 10 11 12 13 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00083C3800000002

>  <PUBCHEM_MMFF94_ENERGY>
38.2417

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.309

>  <PUBCHEM_SHAPE_FINGERPRINT>
10465860 228 18335984155752692210
10498660 4 17417250918992566641
11221954 11 17628347483258912840
11471102 22 16950270806866009644
11640471 11 18410851049407953273
12491281 212 18341899631732207648
12633257 1 15719112448436430133
13538477 17 18343007892203311735
13693222 7 18341333310081954217
13764800 53 18131080341827621323
13839132 238 17989490718643263844
15309172 13 17458337593778531390
15490181 8 18188494687035690846
15775835 57 18410571794723723272
16945 1 17385713695407330382
17357990 137 18128543652142586209
17834072 14 13552040017693160347
19837323 101 18200605824547359078
20361792 2 10519989244429425705
20510252 161 17612035180277746330
20671657 1 18199193884044985415
21524375 3 18411140250893523590
21713013 43 13614229400214290973
21731516 1 7997675490030838937
22802520 49 16629980857533560860
230 275 18337679611246413545
23402539 116 17915727880918356398
23557571 272 17273972626346685535
276578 36 18335713714721109872
305870 269 18335137579249920130
430814 3 18408889537706674582
568465 68 15719382945713687048
7364860 26 18199186183274281214
77492 1 18336534006087684814

>  <PUBCHEM_SHAPE_MULTIPOLES>
296.95
5.41
2.03
1.44
1.61
0.25
0.14
-3.23
0.36
0.55
0.37
-0.03
-0.14
-1.33

>  <PUBCHEM_SHAPE_SELFOVERLAP>
635.687

>  <PUBCHEM_SHAPE_VOLUME>
165.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 088-1H-indene, 2,3-dihydro-1,1-dimethyl (593867)
 OpenBabel06192408123D

 29 30  0  0  1  0  0  0  0  0999 V2000
   -0.1277    1.6572   -0.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3244    1.0991   -0.8368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3745   -0.4318   -0.6213 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7740    0.4464    0.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0711   -0.7187   -0.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5020    2.8570   -0.7314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5479    2.0597    1.4042 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1209    0.3858    0.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2959   -0.8449    0.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7038   -1.9540   -0.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7628   -0.8542    0.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0594   -2.0160   -0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3235   -1.6857    0.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1499    1.2809   -1.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2707    1.5965   -0.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6582   -0.9103   -1.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3606    3.2519   -0.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8596    2.5869   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2243    3.6699   -0.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3336    2.8229    1.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9129    1.2196    1.9993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    2.4801    1.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6726    1.2778    0.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1240   -0.4628    1.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1612   -2.8558   -0.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8169   -0.9207    0.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5743   -2.9728   -0.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9507   -1.9538    1.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5572   -2.1194   -0.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 16  1  6  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  5 10  2  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 11  1  0  0  0  0
  8 23  1  0  0  0  0
  9 13  2  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  2  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
593867

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 0.14
10 -0.15
11 -0.15
12 -0.15
13 -0.3
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 0.28
4 -0.14
5 -0.14
8 -0.15
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 13 hydrophobe
3 1 6 7 hydrophobe
5 1 2 3 4 5 rings
6 4 5 8 10 11 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00090FCB00000001

>  <PUBCHEM_MMFF94_ENERGY>
40.3396

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.377

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17831866020217826245
12138202 97 17680981903479949463
12423570 1 11031911949927513661
13024252 1 14709207608072181124
13380535 21 17838912434090461198
14817 1 16892227506204736705
15001771 113 18338243669285514545
15501101 241 18190744326659862575
16945 1 18191018108869883878
17990270 104 18334856173003190307
20588541 1 18195800769834369381
20645476 183 16821115307689226822
20645477 70 17973998742244161615
20871998 22 18412271618273128703
21061003 4 18342170098338512610
2334 1 18410851062182039998
23388829 49 18271242836793031159
23419403 2 18055318488546773545
23559900 14 17119730576210090094
241688 4 18264210210008275960
2748010 2 18339627980431980910
276578 36 17619363433951061041
5255222 1 17762611094204059621
528862 383 17974565002830735009
81228 2 18122911923625847843

>  <PUBCHEM_SHAPE_MULTIPOLES>
267.53
3.54
2.89
0.95
1.05
1.23
-0.13
-2.66
-0.58
-0.16
0.09
0.19
0.42
0.08

>  <PUBCHEM_SHAPE_SELFOVERLAP>
568.48

>  <PUBCHEM_SHAPE_VOLUME>
145.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 087-1H-Indene, 1,1-dimethyl- (29160)
 OpenBabel06192408123D

 23 24  0  0  0  0  0  0  0  0999 V2000
   -1.5296   -0.2968    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0195   -0.3649    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7343    1.2123   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5084    0.9359    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1251   -0.9273   -1.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1255   -0.9265    1.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5802    1.8971   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8148   -1.4716    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8751    1.1560    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1951   -1.2585   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7208    0.0442   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7102    1.6793   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9229   -2.0040   -1.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2124   -0.7914   -1.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7073   -0.4845   -2.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2128   -0.7909    1.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9232   -2.0031    1.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7081   -0.4831    2.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4601    2.9676   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4141   -2.4794   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2871    2.1597    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8714   -2.1092   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7982    0.1869   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  2  0  0  0  0
  3  7  2  0  0  0  0
  3 12  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  2  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  9 11  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  2  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
29160

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 0.28
10 -0.15
11 -0.15
12 0.15
19 0.15
2 -0.14
20 0.15
21 0.15
22 0.15
23 0.15
3 -0.29
4 0.03
7 -0.18
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
3 1 5 6 hydrophobe
5 1 2 3 4 7 rings
6 2 4 8 9 10 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
000071E800000001

>  <PUBCHEM_MMFF94_ENERGY>
33.6856

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.308

>  <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18409166597662772732
12423570 1 16739458384366300653
12524768 44 18052822442316335510
12897270 3 18411131454853242502
13024252 1 17968380035323693389
14128692 85 17629746031931366271
16945 1 18338799038864283972
18185500 45 18270955868384447991
21040471 1 17906170651051012644
23552423 10 18334296439985340588
241688 4 18126555954067973155
2748010 2 18410573972525226628
29004967 10 18335146435250704752
369184 2 18410854326267358224
5084963 1 17989200482033593394
528886 8 18410570690948471555
8030462 33 18335421248991634670

>  <PUBCHEM_SHAPE_MULTIPOLES>
226.37
3.47
1.8
0.91
0.89
0.38
0
-0.65
0
-0.02
0
-0.62
-0.27
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
491.969

>  <PUBCHEM_SHAPE_VOLUME>
120.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 086-1H-Imidazole-2,4(3H,5H)-dione, 5-phenyl-5-(2-pyridinyl)- (243331)
 OpenBabel06192408123D

 30 32  0  0  1  0  0  0  0  0999 V2000
   -0.1650   -1.0318   -2.3917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0425   -3.8022    1.2447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0076   -1.4754    1.0489 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0953   -2.7008   -0.7987 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1599    0.2062    1.0295 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0210   -0.4533    0.0018 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2789    0.3503    0.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0987   -1.3948   -1.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2768    0.4264    0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0471   -2.7820    0.5698 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5168    1.1503    1.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2251    0.2820   -0.9169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4573    1.3904   -0.9578 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7006    1.8820    1.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4089    1.0136   -0.8219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6069    2.1710   -0.9080 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6465    1.8137    0.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2655    0.9841    1.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5333    1.9702    0.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0198   -1.2571    2.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1378   -3.5023   -1.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7916    1.2141    2.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0965   -0.3314   -1.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7325    1.5509   -1.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8860    2.5045    2.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1474    0.9589   -1.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7800    2.9352   -1.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5686    2.3827    0.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9561    0.7880    1.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4361    2.5671    0.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 10  2  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 20  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 21  1  0  0  0  0
  5  9  1  0  0  0  0
  5 18  2  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  9 13  2  0  0  0  0
 11 14  1  0  0  0  0
 11 22  1  0  0  0  0
 12 15  2  0  0  0  0
 12 23  1  0  0  0  0
 13 16  1  0  0  0  0
 13 24  1  0  0  0  0
 14 17  2  0  0  0  0
 14 25  1  0  0  0  0
 15 17  1  0  0  0  0
 15 26  1  0  0  0  0
 16 19  2  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 19  1  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
243331

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
12
7
8
9
10
3
2
11
5
6

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.57
10 0.69
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.16
19 -0.15
2 -0.57
20 0.37
21 0.37
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.73
30 0.15
4 -0.49
5 -0.62
6 0.65
7 -0.14
8 0.57
9 0.17

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 donor
1 5 acceptor
5 3 4 6 8 10 rings
6 5 9 13 16 18 19 rings
6 7 11 12 14 15 17 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
19

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
5

>  <PUBCHEM_CONFORMER_ID>
0003B68300000001

>  <PUBCHEM_MMFF94_ENERGY>
53.524

>  <PUBCHEM_FEATURE_SELFOVERLAP>
40.671

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18265890263786041012
10165383 225 18265922218237812792
10922049 32 18341341036501227485
12326174 3 17983581801500835063
12532896 13 18340477958733909256
12730499 353 18267028267665669561
12788726 201 17979900928444187723
13132413 78 17184467616716470648
13134695 92 17402301808012673669
13294875 104 18128233624460857128
13464514 151 17908155277913123428
13681431 1 17621033157947441999
14178342 30 18044122145062395089
14817 1 12335312757524398502
14955137 171 17984695615449419162
15309172 13 18408885139771342553
15490181 7 18412255121350769295
15906896 17 18267019646885311782
16945 1 18191312790871055592
18186145 218 17989212529438399384
19765921 60 18272924999378984305
20600515 1 16964873648248726808
20645476 183 18334861653560957448
20711985 344 17979341277294824586
21524375 3 18342452629882569685
21731228 192 18409445894922310904
23227448 37 17974860763233403524
23419403 2 17195224417959463103
23557571 272 17617085245969423120
23559900 14 17679032495645610533
25 1 17988372481027097072
298252 57 17346597460904784116
31174 14 17978518538055561689
3729539 64 17977691735529499590
427121 178 18266764457429862073
458136 41 18264225620530502977
633830 44 18059864921777829457
6442390 28 18337966661491438995
68419 9 17626338507805012631
7364860 26 18049158865430482363
81228 2 17978782738035277043

>  <PUBCHEM_SHAPE_MULTIPOLES>
364.33
5.02
3.36
1.54
0.36
3.48
0.35
-5.6
-0.5
-0.37
-0.72
0.05
0.31
0.51

>  <PUBCHEM_SHAPE_SELFOVERLAP>
805.848

>  <PUBCHEM_SHAPE_VOLUME>
194.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 085-1-Hexyl -2 nitrocyclohexane (544017)
 OpenBabel06192408123D

 38 38  0  0  1  0  0  0  0  0999 V2000
   -2.3986    2.6229   -0.7546 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.4647    1.8734    1.3163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3790    1.7153    0.0896 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.9859   -0.3032    0.1647 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2659    0.3247   -0.4069 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9399   -1.8062   -0.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5316   -0.4066    0.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2800    0.3739   -0.3726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2053   -2.5314    0.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4576   -1.8926   -0.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5328   -0.2505    0.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7950    0.4078   -0.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0585   -0.2395    0.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3518    0.3672   -0.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6104   -0.2553    0.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9866   -0.2083    1.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2199    0.3654   -1.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1087   -2.3028    0.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8006   -1.9552   -1.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4124    0.0329   -0.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6945   -0.3093    1.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2709    1.4438   -0.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3128    0.2929   -1.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2672   -2.5143    1.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1535   -3.5841   -0.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4575   -2.0232   -1.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3486   -2.4028    0.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5154   -0.1533    1.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6046   -1.3152   -0.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7919    1.4783   -0.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8037    0.3193   -1.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0487   -1.3142    0.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0515   -0.1411    1.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3726    0.2524   -1.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3629    1.4442   -0.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5014    0.2155   -0.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6527   -1.3271    0.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6426   -0.1245    1.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  3  2  0  0  0  0
  3  5  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  6  0  0  0
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 10  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 11  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
M  CHG  2   1  -1   3   1
M  END
>  <PUBCHEM_COMPOUND_CID>
544017

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
141
140
147
90
24
144
17
130
53
70
126
32
39
110
121
129
60
73
102
26
47
100
142
105
23
65
86
18
9
131
59
46
12
120
93
6
133
109
85
38
94
52
11
54
82
45
136
51
145
99
25
98
21
50
20
71
138
40
128
77
143
44
75
101
28
62
132
111
80
57
127
56
15
125
114
115
117
10
104
16
113
5
34
31
43
68
122
30
137
8
67
19
58
135
29
96
42
7
49
3
79
37
74
124
87
48
4
22
118
95
112
139
41
36
107
108
33
89
97
2
78
76
123
116
63
146
69
119
84
83
27
14
91
92
13
66
106
35
103
64
61
88
55
134
81
72

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.52
2 -0.52
3 0.8
5 0.24

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 anion
1 15 hydrophobe
1 2 acceptor
5 8 11 12 13 14 hydrophobe
6 4 5 6 7 9 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_CONFORMER_ID>
00084D1100000001

>  <PUBCHEM_MMFF94_ENERGY>
13.0745

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.525

>  <PUBCHEM_SHAPE_FINGERPRINT>
10680689 15 18334863818324331224
10912923 1 18040433305168363320
11315181 36 18334857247309282808
12091667 2 16588021300080967892
12107183 9 17829599562313717434
13167823 11 18334009498138183154
13288520 33 18339360867916039983
13403585 85 18342731962498839896
14508225 48 18266726060596582221
15042514 8 18267306628116240527
17834072 33 18260831548969408820
17844677 252 18342182198211152536
19489759 90 18413385437006192626
1986462 14 18413109468045647764
20300324 65 18409449227948684282
20510252 161 18342459235869279763
20645477 56 18412266099197675944
20645477 70 16916513549979491574
21426921 1 18410009940150310933
2297311 6 18270691960129978542
2306618 200 18201446886691879755
23380061 127 18410572903157335278
23402539 116 18341607153081186895
23532345 12 18260832635474822036
23557571 272 18201445770227476052
23559900 14 18268137828973319928
4214541 1 18411136931453548348
5104073 3 18412260649828196360
559249 180 18335696093024559090
573450 72 18261663814678424762
6327066 14 17898280611419021645
77779 3 18410293623425851486

>  <PUBCHEM_SHAPE_MULTIPOLES>
291.97
11.03
2.26
0.78
23.54
0.35
0.09
-1.08
0.31
-3.72
0.04
-0.21
0.21
-0.27

>  <PUBCHEM_SHAPE_SELFOVERLAP>
560.584

>  <PUBCHEM_SHAPE_VOLUME>
177.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 084-1-Hexen-3-yne (139568)
 OpenBabel06192408123D

 14 13  0  0  0  0  0  0  0  0999 V2000
   -2.0643    0.4883    0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6608   -0.9087   -0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5971    0.4410    0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6033    0.4038   -0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0225    0.3647   -0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6965   -0.7891    0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4224    1.0491   -0.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4130    1.0201    0.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3427   -1.4873    0.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3521   -1.4582   -0.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7542   -0.8556   -0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5640    1.3045   -0.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7814   -0.7886    0.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1921   -1.7496    0.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  3  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
139568

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 0.2
12 0.15
13 0.15
14 0.15
3 -0.2
4 -0.06
5 -0.09
6 -0.3

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 hydrophobe
1 6 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
6

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0002213000000001

>  <PUBCHEM_MMFF94_ENERGY>
-0.9334

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

>  <PUBCHEM_SHAPE_FINGERPRINT>
14390081 3 8574710191403484223
20096714 4 9439108862929964784
23552423 10 18186804655805751682
29004967 10 17632579340146462040
5460574 1 9223232944470893568

>  <PUBCHEM_SHAPE_MULTIPOLES>
123.48
4.52
0.98
0.62
0.04
0.15
0
1.38
0
-0.13
0
0
0
-0.01

>  <PUBCHEM_SHAPE_SELFOVERLAP>
220.214

>  <PUBCHEM_SHAPE_VOLUME>
79.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 083-1-Hexanol (8103)
 OpenBabel06192408123D

 21 20  0  0  0  0  0  0  0  0999 V2000
    3.6923    0.3597    0.0018 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0287   -0.4733    0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2601    0.3536    0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2971    0.3784    0.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5294   -0.4992    0.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5505   -0.4855   -0.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7790    0.3663   -0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0323   -1.1130   -0.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0335   -1.1422    0.8724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2587    1.0084    0.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2700    1.0080   -0.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3159    1.0081    0.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2995    1.0698   -0.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5241   -1.1828   -0.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5558   -1.1144    0.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5996   -1.1703    0.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5875   -1.0748   -0.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6754   -0.2616   -0.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8285    1.0442    0.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7964    0.9673   -0.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6676    0.8564    0.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8103

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
23
22
28
7
31
14
29
15
30
3
17
8
10
13
21
12
20
27
2
24
25
19
26
9
16
18
5
4
11
6

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
21 0.4
6 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 7 hydrophobe
4 2 3 4 5 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00001FA700000001

>  <PUBCHEM_MMFF94_ENERGY>
-1.9507

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18410575088973896449
12932764 1 15574703742379272995
14325111 11 18410575084731819587
14390081 3 18412260627752102313
20719005 15 18409730664560761651
5460574 1 9079116656893887978

>  <PUBCHEM_SHAPE_MULTIPOLES>
138.19
6.57
0.78
0.6
0.05
0.03
0
-0.6
0.07
-0.04
0
-0.05
0.01
0.02

>  <PUBCHEM_SHAPE_SELFOVERLAP>
235.815

>  <PUBCHEM_SHAPE_VOLUME>
93.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 082-1-Hexadecyne (12396)
 OpenBabel06192408123D

 46 45  0  0  0  0  0  0  0  0999 V2000
    0.6318   -0.4761    0.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8826    0.4003    0.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6749    0.3129    0.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1573   -0.4390    0.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9256   -0.5660    0.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4092    0.4398    0.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2009    0.2800    0.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6813   -0.3976   -0.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4513   -0.5955    0.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9656    0.4360   -0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7577    0.2035    0.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2382   -0.4026   -0.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0044   -0.6631   -0.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4834    0.4699   -0.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2199    0.1633   -0.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2149    0.8343   -0.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6374   -1.0130   -0.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6636   -1.2370    0.8373 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8818    0.9395    1.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8614    1.1529   -0.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6752    0.8644    1.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7119    1.0617   -0.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1879   -1.1768    0.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1439   -0.9965   -0.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9189   -1.2821    0.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9100   -1.1475   -0.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4368    0.9833    1.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3704    1.1890   -0.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2298    0.8466    1.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1946    1.0094   -0.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6393   -0.9560   -1.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7200   -1.1408    0.7402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4596   -1.3224    0.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4052   -1.1720   -0.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9335    1.1687   -0.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0002    1.0073    0.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8262    0.7516    1.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7246    0.9629   -0.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2807   -1.1353    0.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2224   -0.9633   -1.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0751   -1.3867    0.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9234   -1.2374   -1.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5433    1.0199    0.8264 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4847    1.1943   -0.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3821   -0.1480   -0.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0974    1.4295   -0.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  2  4  1  0  0  0  0
  2 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3  5  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  6  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 12  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 13  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 14  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 15  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 16  3  0  0  0  0
 16 46  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
12396

>  <PUBCHEM_CONFORMER_RMSD>
1.2

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
71
59
15
5
91
23
119
2
44
31
43
55
4
32
19
24
33
93
21
48
17
46
45
16
105
60
11
38
22
121
54
85
92
100
49
65
110
37
41
72
103
13
8
27
62
109
3
18
101
113
40
61
35
83
7
50
47
25
56
97
30
89
108
96
20
99
9
86
29
74
36
67
26
52
114
63
57
68
14
76
78
90
87
112
98
42
6
81
28
12
70
111
115
102
120
79
104
77
88
106
73
64
94
118
95
69
34
39
75
117
84
66
116
58
80
107
53
51
82

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
13 0.2
15 -0.2
16 -0.18
46 0.18

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 14 hydrophobe
1 16 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0000306C00000001

>  <PUBCHEM_MMFF94_ENERGY>
-3.3932

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

>  <PUBCHEM_SHAPE_FINGERPRINT>
11315181 36 18059860580398719835
11638347 137 9007065664912121788
12091667 2 18334858325799787283
14123256 10 18410573985151451142
14251764 18 17561086890663786234
14251764 46 18410575088958065703
14428016 248 16805329885288909748
18006028 8 17203610388849380904
18335252 98 11169906178367592208
20621476 8 18408321086248163901
21095086 128 12103847851964726788
22224240 67 12463569577750110604
232437 2 18343864429125990663
23521765 1 18341895194661810146
23581129 1 18409449189051203591
246663 6 10519985971801457153
28498 318 18272933804183052414
33684 2 18410855460128168298
4325135 7 18343865515193255165
67123 10 18410856572524691470
8209 1 18412826889098798570

>  <PUBCHEM_SHAPE_MULTIPOLES>
329.27
34.42
0.84
0.63
3.54
0
0
-4.62
3.11
-0.31
0.01
-0.02
0
0.08

>  <PUBCHEM_SHAPE_SELFOVERLAP>
591.263

>  <PUBCHEM_SHAPE_VOLUME>
212

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 081-1-Hexadecen-3-ol, 3,5,11,15-tetramethyl- (551282)
 OpenBabel06192408123D

 61 60  0  0  1  0  0  0  0  0999 V2000
   -4.5587   -0.0717    1.6187 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8780   -2.3064    0.7312 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3116   -0.4013   -1.2791 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4269   -2.0211    1.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3474   -0.8397   -0.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5007   -1.6498    0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9079   -1.0617   -0.6383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0566   -1.4691    0.4815 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4862   -1.2194   -0.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7850   -0.4068   -0.7860 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5314    0.1880    0.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2207    0.4296    0.4498 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2123    1.2172   -0.4888 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9603   -3.6934    0.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0887   -1.1534   -2.5905 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3570    2.6354    0.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7254    0.1970    0.6879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8547    1.8916    0.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9719    3.2021    0.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0914    3.5859   -0.8495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6727    2.9472    0.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4855   -2.3489    1.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0655    0.6444   -1.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4297   -1.1983    1.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0259   -2.8922    1.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7107   -1.7709    0.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3249   -0.0785    0.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5244   -2.4293   -0.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8266   -0.7177   -0.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5411   -0.1439   -1.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8814   -1.8545   -1.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0301   -0.7048    1.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2968   -2.4032    0.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9570   -1.1897   -1.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5153   -1.5184   -0.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0450   -1.4582   -0.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4084   -0.0922   -1.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0658    0.1493    1.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5108    0.5154    0.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6592    1.2705   -1.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2145    0.8467   -0.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5494   -4.4626    0.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0037   -3.9570   -0.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4181   -3.7327   -0.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1152   -0.9237   -3.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8466   -0.8682   -3.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1617   -2.2356   -2.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9331    2.5733    1.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9379   -0.8719    0.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3343    0.5665   -0.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0620    0.6758    1.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7966    2.1095    0.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4895    2.6478    1.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0495    4.2433    0.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3137    3.1781   -0.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0918    3.2042   -1.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2060    4.5770   -0.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5489    3.7019   -1.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7575   -1.0207    1.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2701    3.9522    0.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7411    2.8524    0.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 59  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 14  1  0  0  0  0
  2 22  1  1  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 15  1  0  0  0  0
  3 23  1  6  0  0  0
  4  6  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  7  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  8  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 11  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 12  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 13  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12  1  1  1  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 16  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 48  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 18 21  2  0  0  0  0
 18 52  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 21 60  1  0  0  0  0
 21 61  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
551282

>  <PUBCHEM_CONFORMER_RMSD>
1.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
16
92
95
83
53
129
29
19
74
72
78
84
3
38
8
14
77
93
50
121
123
34
54
107
128
6
112
70
69
49
22
30
63
82
42
23
7
89
98
52
103
5
44
57
13
17
94
45
102
36
110
39
114
56
88
18
9
65
60
47
25
35
55
118
100
79
32
87
124
21
71
33
61
120
41
2
91
26
68
75
59
24
76
101
127
51
90
86
15
40
58
119
20
12
46
81
62
111
126
104
73
28
96
115
116
109
125
113
106
31
108
67
130
80
66
27
4
37
48
117
97
105
122
11
64
99
85
43

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.68
12 0.42
18 -0.29
21 -0.3
52 0.15
59 0.4
60 0.15
61 0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 14 hydrophobe
1 15 hydrophobe
1 21 hydrophobe
3 16 19 20 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0008697200000001

>  <PUBCHEM_MMFF94_ENERGY>
31.6581

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.448

>  <PUBCHEM_SHAPE_FINGERPRINT>
10638233 991 18412823581942364823
11101153 10 18411414025854150917
12596602 18 18334860472740331195
12616971 3 18340193103665929246
13955234 65 18041551443748400354
14251764 75 18264773345252348676
14429114 114 18412539946445045984
146900 427 18186517679097663794
14790565 3 18412263896148264043
15081414 286 18040713667389998268
15183329 4 16845584144127224464
15348495 7 18187088317153353923
16760501 71 18408044026287018769
1768 23 17631190614332915713
17844677 252 18338238133331503123
20281389 69 17774148003954095611
20621476 91 15864074312363568283
21033648 29 16950831545001217879
21315764 119 16702034067005875300
22122407 14 18338808797257133361
22849339 104 15625935504055988463
268830 7 18335408041677445351
2838139 119 18200026386905513332
393628 194 18048877700225408308
5312510 48 18411138078241705296
57091435 61 18338510962987303600
57724786 102 18410852131776843198
633830 44 18338508651641407135

>  <PUBCHEM_SHAPE_MULTIPOLES>
426.3
19.01
4.33
1.37
7.97
2.3
0.67
14.05
-1.42
-8.66
-0.24
1.55
-0.41
-2.63

>  <PUBCHEM_SHAPE_SELFOVERLAP>
787.742

>  <PUBCHEM_SHAPE_VOLUME>
270

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 080-1-Hexadecanol (2682)
 OpenBabel06192408123D

 51 50  0  0  0  0  0  0  0  0999 V2000
   10.0552   -0.4067   -0.1201 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0337   -0.3800    0.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2301    0.4825    0.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3286    0.4372    0.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5251   -0.3373    0.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5933   -0.4239    0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8256    0.4694    0.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8517    0.4435    0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1140   -0.3550   -0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1188   -0.4135    0.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4176    0.4492   -0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3759    0.4510   -0.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6724   -0.4264   -0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6443   -0.4067   -0.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9397    0.4235   -0.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9118    0.4353   -0.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1889   -0.4420   -0.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0279   -0.9852    1.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0178   -1.0812   -0.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2407    1.1557    1.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2022    1.1170   -0.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3666    1.1075    1.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3073    1.0757   -0.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5540   -0.9694    1.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4949   -1.0208   -0.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6312   -1.0498    1.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5554   -1.0992   -0.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8795    1.1202    0.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7808    1.1341   -0.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8189    1.0527   -0.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8776    1.1352    0.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0754   -0.9775   -0.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1364   -1.0471    0.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1604   -1.0053    0.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0849   -1.1215   -0.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4224    1.1009   -0.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4398    1.1061    0.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4026    1.1710    0.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3450    1.0283   -1.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7014   -1.0316    0.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6291   -1.1216   -0.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6709   -1.0105    0.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6341   -1.1240   -0.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0004    1.1041    0.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9030    1.0425   -1.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9295    1.0195   -1.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9724    1.1218    0.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1741   -1.1104   -1.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2733   -1.0531    0.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0828    0.1857   -0.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8359    0.1705   -0.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 51  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3  5  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  6  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 13  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 14  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 15  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 16  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 17  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
2682

>  <PUBCHEM_CONFORMER_RMSD>
1.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
42
48
30
20
17
19
14
6
40
49
13
41
37
28
23
32
31
45
10
33
8
7
50
5
38
12
35
47
15
11
3
22
36
34
18
43
2
52
46
29
24
21
25
51
39
26
44
9
16
27
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
16 0.28
51 0.4

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
1 17 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00000A7A00000001

>  <PUBCHEM_MMFF94_ENERGY>
-2.3052

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
14123256 10 18410855455843757021
14251764 46 18410573985151464135
14251920 1 18411138030326840179
15510794 2 18409735057848744443
232437 2 18343864424846737159
23521765 1 18341895190345685353
23581129 1 18409448089539575815
246663 6 16415481557844792833
33684 2 18410855460128161795
4325135 7 18410856559645084068
67123 10 18410573993741385733
8209 1 18410575088958052712

>  <PUBCHEM_SHAPE_MULTIPOLES>
343.98
38.44
0.79
0.62
1.31
0.01
0
-1.95
3.47
0.05
0
0.06
0
-0.04

>  <PUBCHEM_SHAPE_SELFOVERLAP>
612.481

>  <PUBCHEM_SHAPE_VOLUME>
223.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 078-1-Heptadec-1-ynyl-cyclohexanol (536341)
 OpenBabel06192408123D

 66 66  0  0  0  0  0  0  0  0999 V2000
   -7.0156   -0.7494   -2.1269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4225   -0.9806   -0.8481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2564   -1.9663   -1.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4958   -1.5586    0.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6906   -2.4655    0.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9244   -2.0589    1.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7828   -3.0477    1.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9367    0.3179   -0.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3589    0.6988    0.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7299    1.0624   -0.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2886    1.6959   -0.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8453    0.1025    0.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1132    1.3689    0.4567 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2464    0.4289   -0.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1763    2.3809    0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5900    2.0146    0.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3260   -0.5309    0.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6606    3.0116    0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7010   -0.1634   -0.3514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0541    2.6696    0.5603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5387    1.3752    0.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7760   -1.1417    0.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1549   -0.7566   -0.4101 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2311   -1.7076    0.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5967   -2.8307   -1.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4537   -1.5098   -1.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2790   -0.8138    0.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0053   -2.3922   -0.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284   -3.2296    0.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1873   -1.6439    0.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5671   -1.2110    2.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7194   -2.5397    1.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3547   -3.3344    2.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1770   -3.9633    0.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0810   -0.3113    0.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4099    0.6864    1.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9972    2.0786    0.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6730    1.0761   -1.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5693    2.7025    0.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2598    1.7233   -1.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8820    0.0783    1.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5777   -0.9121   -0.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0874    1.3247    1.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4007    0.3699    0.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5071    1.4525    0.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2257    0.4127   -1.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9124    3.3720    0.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1711    2.4580   -1.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3400   -1.6000   -2.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8295    1.0122    0.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5985    1.9544    1.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3566   -0.5067    1.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0686   -1.5555   -0.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6787    3.0446   -1.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3895    4.0163    0.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6639   -0.1662   -1.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9638    0.8545   -0.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7530    3.4581    0.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0397    2.6621    1.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5231   -2.1568   -0.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7991   -1.1545    1.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1446   -0.7656   -1.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4051    0.2635   -0.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0277   -2.7338   -0.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2086   -1.4146   -0.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2897   -1.6958    1.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 49  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4  6  1  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5  7  1  0  0  0  0
  5 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6  7  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 21  3  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 12  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 13  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 14  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 15  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 17  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 16  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 16 18  1  0  0  0  0
 16 50  1  0  0  0  0
 16 51  1  0  0  0  0
 17 19  1  0  0  0  0
 17 52  1  0  0  0  0
 17 53  1  0  0  0  0
 18 20  1  0  0  0  0
 18 54  1  0  0  0  0
 18 55  1  0  0  0  0
 19 22  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 20 21  1  0  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 22 23  1  0  0  0  0
 22 60  1  0  0  0  0
 22 61  1  0  0  0  0
 23 24  1  0  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 24 66  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
536341

>  <PUBCHEM_CONFORMER_RMSD>
1.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
16
70
14
5
2
80
4
30
65
95
56
77
31
79
54
32
44
71
19
99
91
67
15
3
10
27
100
63
68
20
87
21
85
18
60
75
25
51
49
83
38
46
26
17
66
55
69
53
12
74
9
41
7
28
42
29
13
93
88
89
73
86
39
72
82
62
58
8
84
48
50
45
94
52
40
37
92
57
97
61
64
24
98
34
96
6
81
36
22
43
90
23
11
47
76
59
35
78
33

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.68
2 0.48
20 0.2
21 -0.2
49 0.4
8 -0.2

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 24 hydrophobe
6 2 3 4 5 6 7 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
24

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00082F1500000001

>  <PUBCHEM_MMFF94_ENERGY>
3.9622

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
11135609 99 18412826919353863900
11756154 67 18408041818473927388
14178184 131 18059571438088306223
14202775 3 18201160937610207438
14279260 333 18334857212412169595
14671636 106 18411418419521110064
15183329 4 17894624872694749011
15461852 350 18408327670902910324
15510794 2 18060140900398583894
20721686 56 18342742906223723015
21026386 114 17749387015356607202
21133665 82 18340765950188923157
21360442 43 18259705601717777163
21362267 20 18412261706433576170
21362267 313 9151178633281014580
232437 2 18412263897245483900
23378982 89 15650120151319732181
395649 100 18259988180152988250
437795 150 17677060143347059939
437795 160 18410847768949810040
44802255 64 12829493653566857753
57676310 167 18340494349774991105
57676310 184 16955366146362778667
57676310 188 18187645748332457762
57828716 57 17315372568782822955
57828716 94 16082473476168165762
59521270 166 18262515885205063261
67123 10 18341331112124562360
999808 66 18273496784312196597

>  <PUBCHEM_SHAPE_MULTIPOLES>
488.04
41.05
3.43
1.04
131.12
0.21
-0.21
-31.44
-3.11
-8.31
0.79
-2.28
-0.5
0.25

>  <PUBCHEM_SHAPE_SELFOVERLAP>
921.329

>  <PUBCHEM_SHAPE_VOLUME>
298.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 077-(Z, Z)-Farnesylacetone (1711945)
 OpenBabel06192408123D

 49 48  0  0  0  0  0  0  0  0999 V2000
    4.8251    0.3711    0.4728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8061   -3.1956    0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1714   -2.5013   -0.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7874    1.0061   -1.8236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9124   -0.1933   -0.9100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3100   -2.3134    0.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1404   -1.2957   -0.9772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3958    2.2799   -1.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3887   -2.0612   -0.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6230   -1.2745    0.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9602   -0.0712    0.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1220   -1.8314    1.9777 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8931   -0.1474   -0.8463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1227    2.0744   -0.2905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9245    2.1842    1.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1262    0.6614   -0.4977 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4439    1.9514    1.6219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9773    2.5269    2.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4662    1.8297   -1.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9068   -4.0655    0.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5389   -3.6053   -0.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8855   -3.2223   -0.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5248   -2.2393    0.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7393    1.1677   -2.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0424    0.8073   -2.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4150   -1.3389   -1.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2254    2.6080   -0.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2318    3.0862   -1.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4120   -2.4938   -1.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5699   -0.8551    1.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4745   -1.9668    0.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3852   -1.0410    0.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5490    0.3942    1.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8027    0.5359   -0.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1300   -2.6738    2.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0107   -1.3622    2.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6938   -1.1039    2.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0386    0.5349   -0.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0452   -0.5629   -1.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2631    1.8244   -0.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7913    2.8553    2.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4151    1.1358    2.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1889    1.7003    0.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0972    1.7014    2.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9574    2.7349    1.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6790    3.4190    2.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6446    2.5499   -1.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3732    2.3194   -1.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6400    1.4758   -2.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3  7  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6  9  2  0  0  0  0
  6 12  1  0  0  0  0
  7 26  1  0  0  0  0
  8 14  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 29  1  0  0  0  0
 10 13  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 16  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 15  2  0  0  0  0
 14 40  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
1711945

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
21
9
42
302
333
213
131
460
81
431
64
355
178
33
203
394
48
232
277
202
263
261
292
285
260
63
382
144
435
418
454
159
80
455
35
201
365
138
451
395
256
147
224
357
30
348
91
373
458
17
237
188
380
227
50
265
319
211
51
250
422
47
450
300
174
461
318
37
410
12
210
44
419
92
150
169
335
340
268
358
262
329
286
239
61
378
272
214
107
27
298
259
220
459
114
408
118
401
77
332
24
325
372
88
119
396
85
347
370
387
440
99
161
2
399
46
177
276
251
73
234
127
79
328
52
322
426
253
157
76
388
427
168
240
226
449
369
389
386
59
403
134
20
313
363
221
423
23
443
65
305
34
29
186
136
374
98
317
364
78
62
346
294
209
411
255
158
116
248
175
391
96
197
170
342
397
283
269
433
109
398
132
229
412
315
366
444
368
90
163
143
238
284
362
41
230
400
252
94
196
439
303
190
405
181
402
8
456
28
351
225
60
273
36
320
417
441
271
173
215
113
381
129
137
184
26
75
22
176
192
167
149
415
345
95
457
241
448
406
344
54
438
336
103
135
343
16
242
430
334
233
442
97
327
104
445
290
304
359
453
306
212
339
5
337
133
106
409
246
275
222
198
413
280
223
117
288
420
392
189
218
297
446
416
112
70
187
43
191
194
123
208
375
349
180
384
437
326
249
56
40
152
110
39
356
432
141
145
274
165
330
296
205
385
102
164
84
1
299
83
293
207
206
155
38
244
11
367
231
71
258
82
407
219
182
434
185
199
321
108
193
72
311
148
452
128
10
154
338
162
257
295
436
13
331
235
6
228
18
55
200
421
424
245
323
289
379
291
86
361
120
171
428
57
404
236
324
243
287
68
89
111
352
58
267
130
309
101
216
160
301
270
153
121
146
393
142
281
383
25
414
4
105
15
49
390
266
316
264
371
312
354
217
14
353
447
53
204
282
31
100
140
195
125
151
307
139
19
429
308
172
360
124
278
126
3
32
66
74
183
279
376
156
314
254
67
122
87
341
425
7
247
377
93
45
179
310
115
69
350
166

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.57
10 0.14
11 0.14
12 0.14
13 0.06
14 -0.29
15 -0.28
16 0.45
17 0.14
18 0.14
19 0.06
2 0.14
26 0.15
29 0.15
3 0.14
4 0.14
40 0.15
5 -0.28
6 -0.28
7 -0.29
8 0.14
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 11 hydrophobe
1 12 hydrophobe
3 15 17 18 hydrophobe
4 2 3 6 7 hydrophobe
4 4 5 8 14 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
19

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
3

>  <PUBCHEM_CONFORMER_ID>
001A1F4900000015

>  <PUBCHEM_MMFF94_ENERGY>
16.2005

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.491

>  <PUBCHEM_SHAPE_FINGERPRINT>
11370993 70 18188195503676386116
12054548 360 18196930200188680374
121448 382 18335697239427061720
12788726 201 17559956511523370249
13583140 156 17167869621544185544
13899415 154 18202558467968969877
14123250 116 18200604579117587192
14251740 79 18410299107861705246
14251745 187 18051964007292665184
14251757 17 18198892798648495744
14468879 13 17387694890833243349
14787075 74 18335982060283905863
15848702 105 18334287656629917002
17357779 13 17631179756845351856
17492 54 18335692892883384367
19765921 60 18041270011098512787
20510252 161 18335986457818915350
20765182 40 18341882044447889744
21141583 151 18272088301231862334
22749437 52 18336540517616671878
23352939 185 18055360390437987571
23419403 2 17200788088814578794
23557571 272 18197515101989302158
3524813 1 18264762345207867031
353137 74 18337950091201889467
394222 165 17751063735373956827
44154327 71 17193756321413782801
469060 322 17678201453416724779
526903 126 18410009901332049044

>  <PUBCHEM_SHAPE_MULTIPOLES>
385.14
7.27
3.93
1.77
8.44
0.93
-0.53
-2.96
2.87
-1.41
-0.96
-0.61
-0.98
-0.84

>  <PUBCHEM_SHAPE_SELFOVERLAP>
728.299

>  <PUBCHEM_SHAPE_VOLUME>
238.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 076-(Z, Z)-farnesol (1549107)
 OpenBabel06192408123D

 42 41  0  0  0  0  0  0  0  0999 V2000
   -2.1846    3.0560   -1.4405 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069   -1.5570    0.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3379   -1.4089    0.6708 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8095   -2.6076   -0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3350   -0.8493   -0.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1922   -0.5546   -0.7363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5258   -2.5295    0.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2220    0.2195    0.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4126   -3.8434   -0.7017 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2876    0.3829   -0.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1716    1.5904    0.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4797   -0.2865    0.9071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9623    1.5403    0.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7602    2.2059   -0.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3150    2.4782    0.6748 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8120    2.1635    0.5754 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4232   -1.0147    1.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7095   -2.0646    0.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8732   -1.8028    1.5434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7000   -0.5982    1.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7968   -0.4620   -1.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9666   -1.6569   -0.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5455   -1.0954   -1.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3075   -0.0016   -1.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1265   -3.3751   -0.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6551   -4.5753   -1.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0850   -4.3350    0.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9855   -3.5776   -1.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2949    0.0112   -0.4945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0867    0.5238    1.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2343   -0.9704    1.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0986   -0.8221    0.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6797    2.2223    0.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0129    1.5132   -0.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2772    2.8272    0.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3054    2.6514    1.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2805    2.0312    0.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2457    3.4438    0.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5711    2.9581   -0.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8009    2.5947    1.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0102    1.4231    0.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5606    2.4918   -2.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 42  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  7  2  0  0  0  0
  4  9  1  0  0  0  0
  5  8  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 10  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  2  0  0  0  0
 10 29  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
1549107

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
71
50
47
18
502
106
154
144
490
101
481
461
201
301
298
114
497
322
429
403
66
45
91
249
14
350
118
240
472
89
516
141
21
77
198
92
416
358
20
61
427
54
176
491
286
67
414
517
269
5
345
174
390
58
111
137
120
93
149
19
519
503
143
13
449
510
119
151
236
30
159
173
384
275
359
274
17
244
80
509
250
32
177
304
96
86
206
208
38
31
43
44
63
68
392
65
352
12
355
263
420
88
272
69
306
117
215
4
22
248
162
361
188
109
227
543
402
28
464
62
342
291
40
2
179
37
126
266
112
265
51
34
524
129
289
76
419
55
226
320
82
136
378
261
528
42
56
3
53
511
406
515
207
35
7
39
523
27
165
33
94
222
158
191
90
317
8
196
377
140
425
130
79
245
435
318
237
9
242
323

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.68
10 -0.29
11 -0.28
12 0.14
13 -0.29
14 0.42
15 0.14
16 0.14
2 0.14
25 0.15
29 0.15
3 0.14
33 0.15
4 -0.28
42 0.4
5 0.14
6 0.14
7 -0.29
8 -0.28
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 12 hydrophobe
1 9 hydrophobe
3 11 15 16 hydrophobe
4 2 4 6 10 hydrophobe
4 3 5 7 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0017A33300000001

>  <PUBCHEM_MMFF94_ENERGY>
13.3271

>  <PUBCHEM_FEATURE_SELFOVERLAP>
35.529

>  <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18337104665755218351
11715629 250 18411136909509310975
138480 1 17980201885609038754
14026960 21 18409173199149053019
14250199 8 18196647394114947487
14251745 187 18198898300258956688
14466204 15 18337666392176126194
17041 50 17690848860835966047
20621476 13 18121485861176598628
20671657 1 18341057302419802582
20681677 76 18119810214594064967
21524375 3 18410015446367501842
22182937 141 18126858319734301146
23590187 86 18340769342173876096
238 59 18122033465390836653
3524813 1 18412267250354471328
44154327 71 18189628304776945749
5939293 188 17834106451253189186
7364860 26 18268716017328483894
8050 44 18336825286690880045

>  <PUBCHEM_SHAPE_MULTIPOLES>
323.4
7.41
4.48
0.94
0.4
1.87
-0.11
-5.37
1.47
-1.76
-0.9
0.23
-0.29
1.37

>  <PUBCHEM_SHAPE_SELFOVERLAP>
604.802

>  <PUBCHEM_SHAPE_VOLUME>
203

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 075-(Z)-β-Ocimene (5320250)
 OpenBabel06192408123D

 26 25  0  0  0  0  0  0  0  0999 V2000
   -0.3865   -0.9827   -1.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4128    0.0933    0.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5233   -0.9041   -0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9128   -1.2959   -0.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8814   -0.4411    0.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5305    0.1076    1.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3416    1.3272   -0.7199 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1563   -0.8679    0.7541 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6985    0.9875   -0.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5456    1.9760    0.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2956   -0.1195   -1.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5991   -1.8173   -1.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6394   -1.7805    0.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -2.3547   -0.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4998    0.1624    0.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4325    0.9697    1.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5264   -0.7960    1.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3532    1.6778   -0.9561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8530    1.1763   -1.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8259    2.1302   -0.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1898   -1.9545    0.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2420   -0.4141    1.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0308   -0.5899    0.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7799    1.3151   -0.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2899    3.0045   -0.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4978    1.8040    0.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  2  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  2  0  0  0  0
  4 14  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  2  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5320250

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
26
10
23
15
5
24
18
13
8
16
22
12
17
20
6
11
4
25
19
7
14
9
2
21
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 0.28
10 -0.3
13 0.15
14 0.15
2 -0.28
24 0.15
25 0.15
26 0.15
3 -0.29
4 -0.29
5 -0.14
6 0.14
7 0.14
8 0.14
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 10 hydrophobe
1 8 hydrophobe
3 2 6 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00512E3A00000001

>  <PUBCHEM_MMFF94_ENERGY>
14.9823

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.224

>  <PUBCHEM_SHAPE_FINGERPRINT>
10149128 111 17775297053317509961
10857977 72 17458638821515460719
12162725 195 18342736312751934851
12251169 10 18408321081542025778
124424 183 17896868868431596198
12696612 119 18334298686005518124
12932764 1 18260551125484485383
15775835 57 18270969066792776072
19973954 147 18338801104748971133
21028194 46 18202279208288282351
22169311 14 17749390321736566873
230 275 17988363680533255246
23557571 272 14045730560822474163
3248919 1 17775283867704796015
449060 23 13262680266663405866

>  <PUBCHEM_SHAPE_MULTIPOLES>
205.8
5.61
1.72
0.98
1.42
0.64
-0.05
1.13
-1.88
-1.01
0.18
0.43
-0.07
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
382.49

>  <PUBCHEM_SHAPE_VOLUME>
129

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 074-(Z)-rose oxide (27866)
 OpenBabel06192408123D

 29 29  0  0  1  0  0  0  0  0999 V2000
   -0.5425    1.5969   -0.1741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0999   -0.7952    0.2288 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6785   -0.8228   -0.3483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7400    0.5729   -0.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1285    0.3770    0.1545 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8247    1.6940    0.4451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9521   -1.9198   -0.3527 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4828    0.4091   -0.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6259   -0.1400   -0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9601   -0.0675   -0.7074 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6403   -0.9048    1.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0345   -0.9464    1.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7412   -0.7914   -1.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1835   -1.7636   -0.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7116    0.6445    0.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9148    0.6905   -1.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2161    0.3462    1.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2530    2.6638    0.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7078    1.6795    1.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5030   -2.8958   -0.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9564   -1.9103    0.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0540   -1.8232   -1.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5355    0.9284   -1.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9036    0.5106   -1.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6981    0.4141   -0.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3161   -1.0714   -0.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1486   -1.8656    1.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1890   -0.3394    2.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6520   -1.1400    1.6778 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2 12  1  1  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  8  1  0  0  0  0
  5 17  1  1  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  2  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
27866

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
9
13
16
5
17
10
4
8
6
15
11
3
1
7
12
14

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.56
10 0.14
11 0.14
23 0.15
5 0.42
6 0.28
8 -0.29
9 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
3 9 10 11 hydrophobe
6 1 2 3 4 5 6 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00006CDA00000002

>  <PUBCHEM_MMFF94_ENERGY>
15.2439

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18131626807179556745
12932764 1 18113337479519208116
13024252 1 15936416624036258469
14128692 85 18336550533137677037
14144814 61 18335420136589791128
14325111 11 18411140199654609324
15669948 3 18410571768980085406
15775835 57 18188215299286147784
16945 1 18341329990040605441
18186145 218 12829478212916009486
18342897 69 18411133649608079795
19422 9 18334017168633093614
20281407 28 18272653467214516954
20715346 28 17417804050375779560
20871998 184 18131354124222622823
21061003 4 16774082898730367715
23402539 116 18201994401076385309
23552423 10 18116153448830173469
23559900 14 18272650100656235780
23598294 1 18411419492550661139
2748010 2 18197485428054602013
3248919 1 18270955748389049300
3312278 4 18260832626151846083
369184 2 17749108855112576185
57096353 35 18114470058253047358
6333449 129 18272934890783384965
75552 356 18412829079336992733
77492 1 18040156193240069840
8030462 33 18113337522437011714

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
5.87
1.65
0.88
3.48
0.05
0.16
-1.49
-0.42
-1.62
0.05
0.54
-0.14
-0.55

>  <PUBCHEM_SHAPE_SELFOVERLAP>
425.887

>  <PUBCHEM_SHAPE_VOLUME>
134.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 073-(Z)-Methyl isoeugenol (1549045)
 OpenBabel06192408123D

 27 27  0  0  0  0  0  0  0  0999 V2000
   -1.4698    1.7114    0.5792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7577   -0.4697   -0.5651 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2963   -0.6634    0.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7816    0.5694    0.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4281   -0.5254   -0.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5808    0.5004    0.5920 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6496   -1.7581   -0.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7126   -1.6891   -0.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7164   -0.7361    0.6152 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6779    0.0700    0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5256    2.7014   -0.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4168    1.1788   -0.8568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6625   -0.8895    0.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0696    1.3583    1.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1938   -2.6719   -0.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2097   -2.5453   -1.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0123   -1.5342    1.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7070   -0.0886    0.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0164    2.3034   -1.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5191    3.0528   -0.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1096    3.5475   -0.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4872    2.1448   -0.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1813    1.1565   -1.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4499    1.1137   -1.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5535   -0.2659    1.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4941   -1.9411    0.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6818   -0.7801    0.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 11  1  0  0  0  0
  2  5  1  0  0  0  0
  2 13  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  2  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  2  0  0  0  0
  9 17  1  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
1549045

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.36
10 -0.29
11 0.28
12 0.14
13 0.28
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
2 -0.36
3 0.03
4 0.08
5 0.08
6 -0.15
7 -0.15
8 -0.15
9 -0.18

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 12 hydrophobe
1 2 acceptor
6 3 4 5 6 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0017A2F500000001

>  <PUBCHEM_MMFF94_ENERGY>
55.3046

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.301

>  <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18059568126541530106
11206711 2 18272076184855008773
12186901 62 18270973349223011844
12932764 1 17560505249260709834
13380535 21 18056769719251351505
13380535 76 17980748347261898069
14614273 12 18339358539927480653
14993402 34 18271803592218916815
15490181 8 17408803216178357121
15775835 57 18336836307814708628
16945 1 18271512174050011386
17844478 74 18411421704569640043
193761 8 17981324486944198115
20510252 161 18201718436046810920
20511035 2 17624392208888659814
21501502 16 18196367018359636203
22959321 54 18261114136063385932
2334 1 17765701812715472170
23402539 116 18342728654756876046
23419403 2 15174116094093886258
23552423 10 18195245516489073378
25610 137 18334017232582583145
2748010 2 17984700017532116398
353137 74 18408880754609265536
537710 114 18336833107568012685
53812653 8 18411420617900605534
57177213 63 18408888399746257822

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
5.49
2.17
0.84
1.78
1.23
-0.02
0.13
-0.08
-1
-0.35
0.12
0.04
-0.32

>  <PUBCHEM_SHAPE_SELFOVERLAP>
521.534

>  <PUBCHEM_SHAPE_VOLUME>
149.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 072-9-octadecanoicacid (965)
 OpenBabel06192408123D

 54 53  0  0  0  0  0  0  0  0999 V2000
   -6.3094   -0.9359   -1.3357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1506    0.3643    0.5250 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5736   -2.0952   -0.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8753   -1.2849   -1.6976 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1443   -2.6456   -0.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3128    2.1103    0.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1370    1.9513    0.5234 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3285   -0.8007   -1.7726 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1232    2.9473    1.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9408    1.0884   -0.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8080   -3.5378    0.8057 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7867    0.0956   -0.6158 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5761    3.1547    0.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3828    0.9035    0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8975   -2.8676    2.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0163    1.3813   -0.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3472    1.8695    0.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2205    0.0679   -0.9368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0014   -1.6499    2.3222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6470   -0.1167   -0.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7280   -1.4666    0.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2809   -2.9303   -0.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6740   -1.9056   -2.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1918   -0.4298   -1.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4332   -1.8130   -0.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9781   -3.2385   -1.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7621    1.1169   -0.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3343    2.5887   -0.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1557    1.4923    1.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6053    2.9389    0.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4669   -0.2663   -2.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9900   -1.6752   -1.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1008    2.4681    2.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6507    3.9306    1.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4635    0.1067   -0.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9419    1.5573   -1.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2089   -3.9271    0.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4750   -4.4087    0.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8424    0.3483   -0.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -0.4501    0.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0751    3.8038    1.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5977    3.6823   -0.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8534    1.8860    0.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3807    0.4242    1.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6162   -3.6036    2.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9335   -2.5812    2.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0176    1.9806   -1.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3597    1.2772    1.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2420    0.5542   -1.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7669   -0.9241   -1.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0386   -1.8926    2.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0214   -1.2857    3.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3297   -0.8311    1.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2374   -1.0852   -1.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 54  1  0  0  0  0
  2 20  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  8  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5 11  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 10  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 12  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 13  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 14  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 15  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 16  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 17  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 18  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 19  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 17  2  3  0  0  0
 16 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 20  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
965

>  <PUBCHEM_CONFORMER_RMSD>
1.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
24
29
35
8
87
69
18
52
97
81
22
46
19
80
41
49
38
17
2
51
57
75
93
66
48
90
7
4
89
25
67
6
32
54
61
14
96
79
39
65
44
50
95
64
55
11
30
16
36
63
91
42
45
77
26
28
21
5
53
62
34
3
60
27
86
13
56
78
92
88
98
20
73
58
59
43
84
82
47
15
33
40
72
68
74
76
23
70
83
85
9
31
71
37
94
12
10

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.65
12 0.14
13 0.14
16 -0.29
17 -0.29
18 0.06
2 -0.57
20 0.66
47 0.15
48 0.15
54 0.5

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 19 hydrophobe
1 2 acceptor
3 1 2 20 anion

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
000003C500000001

>  <PUBCHEM_MMFF94_ENERGY>
-0.0629

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.354

>  <PUBCHEM_SHAPE_FINGERPRINT>
10316853 100 18263650713446249031
11186622 123 18267020553371610313
114674 6 18412823607791679592
13402501 40 18337960090196886932
13533116 47 17846500382782532673
13617811 41 17458343053394206461
14931854 50 18338528439066469118
15110567 62 18411702071307436861
15324115 91 17385721348849076627
19026451 147 18266452118665779002
20567600 347 18114177519213767746
20645477 70 18341045306713431236
21197605 99 17984418813127919710
238 59 18337116683221392778
437795 51 18262533554330519803
444735 86 18338784655414565893
57359948 33 16227425432413496039
59755656 215 18333724711667918789

>  <PUBCHEM_SHAPE_MULTIPOLES>
399.85
11.71
4.32
1.77
20.9
0.99
0.54
-0.81
-6.25
-3.83
2.22
-0.71
1.34
0.49

>  <PUBCHEM_SHAPE_SELFOVERLAP>
734.299

>  <PUBCHEM_SHAPE_VOLUME>
252.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 071-(Z)-7-hexadecenoic acid (5318393)
 OpenBabel06192408123D

 48 47  0  0  0  0  0  0  0  0999 V2000
    6.5291   -3.1886   -0.3342 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4289   -1.6227    1.3136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1523    0.3819   -0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8710    0.7485    0.7376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8197   -0.8955    0.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1593    1.9838    0.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0592   -1.2994   -0.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8796    2.3391    0.9421 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4869    1.5641   -0.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7132   -2.5907    0.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0917    0.2623   -0.8110 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3314    2.1516   -1.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646   -0.2616    0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1688    3.5307    0.3696 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8173    3.4491   -0.5360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9791   -2.9047   -0.5987 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8526   -1.5532   -0.5460 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9998   -2.0947    0.2716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8628    1.2149    0.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9128    0.2552   -1.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1152    0.9207    1.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1808   -0.1038    0.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0936   -1.7174    0.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0998   -0.7571    1.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8478    2.8381    0.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9201    1.8057   -0.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7806   -1.4179   -1.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7904   -0.4825   -0.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1346    2.5676    1.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2237    1.4635    0.9919 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1513    1.3879    0.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2863    2.3143   -0.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0082   -3.4242    0.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9625   -2.4970    1.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4295    0.4288   -1.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3071   -0.5030   -0.8543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6753    2.3364   -2.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5304    1.4100   -1.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9290   -0.4351    1.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0482    0.5045    0.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4873    4.5124    0.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2840    4.3646   -0.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0749   -2.3242   -0.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181   -1.3662   -1.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7165   -2.1028   -0.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4303   -3.8322   -0.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7601   -3.0305   -1.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2874   -3.5545    0.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 48  1  0  0  0  0
  2 18  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 10  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 14  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 16  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 15  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 17  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 15  2  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 18  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5318393

>  <PUBCHEM_CONFORMER_RMSD>
1.2

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
112
105
33
25
96
47
28
98
16
107
53
30
31
6
60
115
73
67
90
104
23
50
71
20
88
77
75
17
29
57
11
72
10
35
97
61
54
66
76
7
70
101
38
113
12
3
49
9
109
46
110
8
5
92
84
36
106
116
13
48
42
44
95
32
111
91
103
86
59
74
64
69
22
15
87
14
2
65
62
89
85
63
80
102
94
21
55
26
43
51
83
56
4
58
79
27
40
93
100
45
34
18
78
39
68
19
41
52
117
81
24
82
118
119
37
114
108
99

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.65
12 0.14
14 -0.29
15 -0.29
17 0.06
18 0.66
2 -0.57
41 0.15
42 0.15
48 0.5
8 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 16 hydrophobe
1 2 acceptor
3 1 2 18 anion
3 11 13 17 hydrophobe
3 9 12 15 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
005126F900000001

>  <PUBCHEM_MMFF94_ENERGY>
2.6578

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.503

>  <PUBCHEM_SHAPE_FINGERPRINT>
10066227 49 18195525016978697103
10693767 8 18267579303421847211
10753850 27 18260551095440975864
11088757 655 18409440376390274848
11761917 116 18267595624461674734
12166972 35 18040721376318113823
13533116 47 18196657513453626521
13828863 39 9367348115841692953
13885169 86 10231459839880902154
13955234 65 17768251567997692009
13968360 50 17974295618736648268
14251740 57 18412539942191627416
14344974 204 18196091037322389398
14429380 30 18408891719597741634
14671636 106 18339927022775069606
15019793 15 17763185044102560591
15342168 16 8430050724293784449
20028762 73 18412546483680565534
20621476 91 18337101260474069216
20843269 155 18263360300916895850
21344244 78 15338570448335528961
21360442 33 18194680591594286655
21585482 111 10447387405506935187
21585483 132 18268412711635037791
22864921 10 10879450403751534258
270888 7 9079115548855648637
2748736 6 9295004613898714323
3014063 24 18411699889443211247
406291 66 18410292506012532067
5104073 3 17846509162080749857
5718773 13 18410572890230469143
6712543 237 16128658514117904199
7808743 9 9511165327307572172
7970288 3 18410575071810358211

>  <PUBCHEM_SHAPE_MULTIPOLES>
358.69
20.98
4.9
0.96
14.01
1.06
-0.04
-34.74
0.17
-1.7
0.14
-0.43
0.11
-1.66

>  <PUBCHEM_SHAPE_SELFOVERLAP>
657.17

>  <PUBCHEM_SHAPE_VOLUME>
226.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
nmpc 068-(Z)-3-octen-1-ol (5364519)
 OpenBabel06192408123D

 25 24  0  0  0  0  0  0  0  0999 V2000
    3.0780   -0.7170    1.0517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8586    0.3523   -0.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6537    0.6231    0.7567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9132   -0.5425    0.5062 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3897    1.4819    0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0845   -0.7966   -0.4303 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6362   -0.4695   -0.8654 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4098    0.9958   -0.6200 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9962   -0.9274   -0.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3197    1.3065   -0.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5179   -0.1220   -1.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9995    1.1528    1.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2341   -0.3148    1.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4624   -1.5009    0.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2794   -0.0711    1.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2904    2.5587    0.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8267   -1.4369    0.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5752    0.1416   -0.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7535   -1.2965   -1.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8604   -1.1037   -0.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5956   -0.6401   -1.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1097    1.6940   -1.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8091   -0.3692   -0.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1506   -1.9918   -0.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3601   -1.2253    1.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 25  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  8  2  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5364519

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
7
133
58
121
140
44
132
90
122
13
78
125
66
107
135
15
68
114
75
124
16
144
70
74
112
138
85
35
87
92
101
93
119
34
38
106
130
5
62
127
88
84
113
29
19
10
67
102
129
51
25
136
139
14
73
126
137
21
95
2
143
31
104
56
100
115
108
145
33
131
82
22
123
94
42
120
53
91
111
23
134
110
146
142
65
116
11
32
141
39
117
20
69
76
4
79
60
103
71
1
50
86
128
77
9
30
99
41
37
118
36
64
52
3
97
89
27
18
57
109
28
8
55
61
43
81
45
49
105
46
72
80
48
40
17
83
26
96
59
98
47
6
12
54
24
63

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
16 0.15
22 0.15
25 0.4
3 0.14
5 -0.29
7 0.14
8 -0.29
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 6 hydrophobe
4 2 3 4 5 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0051DB2700000007

>  <PUBCHEM_MMFF94_ENERGY>
1.0611

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10149128 111 9367347041720157735
10857977 72 17917990534156550696
13549 16 14634864206790772642
14390081 3 10665230384194344367
177051 138 18130792243489276102
17834072 14 18271793606272208373
20201158 50 18408891732593504175
20211469 16 18339930303248693350
20645477 70 18409450327724264255
20653085 51 11603121460387179444
20711978 1 18410577305435847901
20711985 327 17846502538565510289
20742870 56 18113332012020279703
21293036 1 13912331195817077447
21501925 9 18201997746259640721
23552333 60 18130238158427585368
81539 233 17972037204551474876
9882013 296 13038898954574825431

>  <PUBCHEM_SHAPE_MULTIPOLES>
179.35
6.29
1.3
0.96
3.63
0.26
-0.08
-3.33
-0.03
-0.37
0.05
-0.33
-0.07
-0.25

>  <PUBCHEM_SHAPE_SELFOVERLAP>
319.015

>  <PUBCHEM_SHAPE_VOLUME>
116.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
nmpc 067-(Z)-2-decylpent-2-endioic acid (5365909)
 OpenBabel06192408123D

 18 17  0  0  0  0  0  0  0  0999 V2000
    1.6856   -1.5399    0.0649 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5579    0.5471    0.2273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2564   -0.2355   -0.5561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8113   -0.5681   -0.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2009    0.3028   -0.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0295   -0.1139    0.7472 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0568    1.7980   -0.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5960   -0.1905    0.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6975   -1.0281   -1.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3554    0.6869   -1.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6197   -1.6388   -0.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9806   -1.0432    1.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6367    0.6960    1.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0833    0.1001    0.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9829    2.1307   -0.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4726    2.2050    0.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5925    2.2443   -0.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6068   -1.8472    0.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 18  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  2  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5365909

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
6
2
4
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.65
11 0.15
18 0.5
2 -0.57
3 0.14
4 -0.29
5 -0.12
7 0.14
8 0.71

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 6 hydrophobe
1 7 hydrophobe
3 1 2 8 anion

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0051E09500000001

>  <PUBCHEM_MMFF94_ENERGY>
8.6544

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.431

>  <PUBCHEM_SHAPE_FINGERPRINT>
21040471 1 17689713481962259012
23552333 60 18342175531714891314
23552423 10 18115871793543892702
29004967 10 18260829310479064145
5460574 1 9439410137584603767

>  <PUBCHEM_SHAPE_MULTIPOLES>
152.9
3.83
1.35
0.73
1.37
0.34
-0.01
-0.54
-0.71
-0.53
0.03
0.34
-0.01
-0.03

>  <PUBCHEM_SHAPE_SELFOVERLAP>
284.741

>  <PUBCHEM_SHAPE_VOLUME>
96.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 063-(Z)-11-Hexadecenal (5364495)
 OpenBabel06192408123D

 47 46  0  0  0  0  0  0  0  0999 V2000
    8.2641   -0.1677    1.2280 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8133    0.2004   -0.6584 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6163    0.8752    0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1110    0.2834    0.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6881    0.8877   -0.7816 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2838   -0.3345   -0.6150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8640    1.5156   -0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6189   -0.2486    0.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1843    1.4601   -0.8035 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7990   -0.9240   -0.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3172    2.1063   -0.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0197   -0.0235    1.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8942   -0.8349    0.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1364    1.4450    0.7714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8098   -2.3314    0.3971 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1121   -0.7748    0.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7049   -3.1344   -0.5335 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5695   -0.8518   -0.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9692    0.6711   -1.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8857    1.9118    0.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4361    0.3737    0.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9805   -0.2327    1.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3359    1.3328    0.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9460   -0.1436   -1.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5278    1.4307   -1.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3914    0.1655   -1.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0607   -1.3880   -0.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9822    1.0032    0.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6206    2.5606    0.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4956   -0.6924    1.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8593    0.8091    0.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4160    0.4236   -1.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0654    1.9868   -1.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6044   -1.9963   -0.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9357   -0.5015   -1.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4650    3.1733   -0.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3425   -0.1962    2.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9817   -0.3694    1.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9378   -0.5054    0.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5893   -0.6542   -0.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9379    1.9897    1.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1076   -2.5224    1.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7745   -2.6748    0.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9723   -1.2640   -0.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7527   -2.8372   -0.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4142   -2.9898   -1.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6289   -4.2020   -0.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3  5  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  6  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 16  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 14  2  0  0  0  0
 11 36  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 15  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 17  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5364495

>  <PUBCHEM_CONFORMER_RMSD>
1.2

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
51
68
23
15
42
41
67
10
34
53
38
109
56
54
60
24
105
44
46
82
33
7
18
3
80
28
64
83
96
35
102
59
72
76
5
65
49
87
4
73
14
92
86
8
81
84
78
63
58
20
45
22
66
79
2
108
40
43
30
17
111
88
55
52
6
32
93
12
94
39
13
69
106
90
61
47
89
101
62
48
26
100
74
36
99
98
16
95
29
71
19
85
21
70
37
77
11
25
75
27
9
50
104
110
57
103
97
31
91
107

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
10 0.06
11 -0.29
12 0.14
14 -0.29
16 0.45
36 0.15
41 0.15
44 0.06
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 17 hydrophobe
4 12 13 14 15 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_CONFORMER_ID>
0051DB0F00000001

>  <PUBCHEM_MMFF94_ENERGY>
1.518

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11315181 36 18408888417306214465
12091667 2 16588312644091353653
12838863 1 18057880446110727607
13964095 4 8430312442056540108
14251732 16 18411983593734977156
14251752 14 8502371114263206188
14251764 18 17748832912982053780
14344974 204 18129946796663864583
14671636 106 18338800121433731366
14729087 3 10015577286182148574
15716309 27 18260835890511704677
17093844 174 18272650104740817249
17780758 139 17988648476348017057
195137 175 12463565197658850890
20621476 66 9799700302935327703
21054139 6 18040999535680532186
21095123 145 17917992815237722998
21623969 137 17560808705795652430
23389318 12 17822295734182621166
23402539 116 16660369151813694829
270888 7 9510924548048012615
397830 11 18201429333377163024
445580 167 17749398104607944732
445580 37 9295287257301630358
59682541 35 17989200465544645704
5969126 39 16515399651265146765
9953998 17 18131355198549879265

>  <PUBCHEM_SHAPE_MULTIPOLES>
343.98
25.83
2.42
0.95
37.91
1.49
-0.07
15.86
-4.85
-7.57
0.28
0.05
-0.03
-0.36

>  <PUBCHEM_SHAPE_SELFOVERLAP>
624.377

>  <PUBCHEM_SHAPE_VOLUME>
219

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 062-(Z)-11- hexadecenoic acid (5312414)
 OpenBabel06192408123D

 48 47  0  0  0  0  0  0  0  0999 V2000
    6.4998   -0.9994   -0.2622 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9358    0.6100    1.2440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4945    1.6543   -0.6083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4692    2.6882   -0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8630    1.6456    0.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7976    2.7534   -0.8010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9125    0.6955   -0.4850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6536    1.4825   -0.7520 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2690    0.7735    0.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1037    1.1076    0.6621 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2981   -0.1817   -0.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9288   -0.1466    0.6572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9397   -1.6540    0.9139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3816   -2.5204   -0.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4082   -1.3777    0.7697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8795   -2.7843   -0.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6422   -0.1106    0.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3642   -3.6357   -1.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9272    0.6510   -0.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3359    1.8585   -1.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0003    3.6789   -0.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6422    2.4938    1.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2711    2.6643    0.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7064    1.3904    1.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3854    3.5889   -0.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5939    2.9960   -1.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0492    0.9299   -1.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5351   -0.3322   -0.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5406    1.6449   -1.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1063    0.6523   -1.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6493    1.8014    0.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1378    0.5429    1.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7269    1.9163    1.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2632    1.0300    1.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9307   -1.2111   -0.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4439    0.0609   -1.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0040   -0.0394    0.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7942   -2.1818    1.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3328   -0.7489    0.9821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9172   -3.4781   -0.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5756   -2.0260   -1.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0796   -2.2322    0.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6743   -3.2942    0.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3361   -1.8339   -0.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8683   -4.6070   -1.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5275   -3.1369   -2.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7100   -3.8128   -1.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3794   -0.9849    0.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 48  1  0  0  0  0
  2 17  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 17  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 15  2  0  0  0  0
 12 37  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 16  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 18  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5312414

>  <PUBCHEM_CONFORMER_RMSD>
1.2

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
85
2
65
60
117
101
18
17
78
9
68
23
11
99
100
75
73
108
109
98
64
111
70
21
4
16
27
106
82
28
112
24
13
8
88
90
118
105
66
95
56
25
53
89
7
76
57
113
10
33
31
69
47
91
3
110
119
35
79
62
59
51
15
58
38
39
45
12
81
42
30
63
46
29
14
32
61
116
49
104
120
71
55
107
87
102
41
92
72
43
122
97
115
5
121
48
52
22
93
67
37
44
26
80
54
114
19
77
74
84
20
83
50
96
34
6
94
86
40
36
103

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.65
10 0.14
11 0.06
12 -0.29
13 0.14
15 -0.29
17 0.66
2 -0.57
37 0.15
42 0.15
48 0.5

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 18 hydrophobe
1 2 acceptor
3 1 2 17 anion
4 13 14 15 16 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00510F9E00000001

>  <PUBCHEM_MMFF94_ENERGY>
2.8289

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.429

>  <PUBCHEM_SHAPE_FINGERPRINT>
11014199 57 17762896971702259142
11524674 6 18130783430348117479
13402501 40 18413112736341849047
14251751 18 18408042931387129376
14251751 93 18259982656524228665
14251757 5 18193014800917446278
14647877 51 18053108311330180390
20621476 51 18055066820500743863
238918 7 18273221876098174702
338550 245 18260272923958734614
445580 160 18411987927857866262
57307002 103 18130787889627067840
57583515 115 18409730672976538543
6138700 20 18335138726802708299
6437827 68 18337390423115438586

>  <PUBCHEM_SHAPE_MULTIPOLES>
358.69
13.2
3.92
1.02
22.28
2.19
0.01
0.54
-3.71
-3.87
1.32
-0.21
0.2
1.04

>  <PUBCHEM_SHAPE_SELFOVERLAP>
658.441

>  <PUBCHEM_SHAPE_VOLUME>
226.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 061-(Z) Hexadecanamide (69421)
 OpenBabel06192408123D

 51 50  0  0  0  0  0  0  0  0999 V2000
   -8.4449    1.3961    0.0091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6085   -0.5880    0.0826 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7490    0.3979   -0.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5031   -0.4903   -0.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0610   -0.3933   -0.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8082    0.3018   -0.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3449    0.4415   -0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0929   -0.5319   -0.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6234   -0.3997   -0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3703    0.3110   -0.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8663    0.4853    0.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6114   -0.5784    0.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1784   -0.3047    0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9282    0.2052    0.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4573    0.5313    0.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1906   -0.6548    0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7310   -0.2978    0.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4595    0.1685    0.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7391    1.0371   -0.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7151    1.0662    0.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5329   -1.1559   -0.9746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5171   -1.1323    0.7859 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0915   -1.0516   -0.9475 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0531   -1.0514    0.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8203    0.9388   -1.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8179    0.9808    0.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3448    1.1270   -0.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3378    1.0645    0.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1109   -1.1858   -0.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0691   -1.1873    0.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6647   -0.9760   -1.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6079   -1.1198    0.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3369    0.9983    0.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4311    0.9230   -0.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8819    1.2007   -0.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8081    1.0748    0.9712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6281   -1.2782   -0.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5462   -1.1850    0.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1609   -1.0155    0.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2224   -0.9075   -0.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9284    0.8771    0.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9613    0.8532   -0.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4437    1.1068    1.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4748    1.2579   -0.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1986   -1.3337   -0.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2018   -1.2663    1.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7953   -0.8560   -0.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7647   -1.0132    0.9194 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6101    0.3502    0.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5233   -0.1498    0.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5881   -1.6020    0.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  2 18  1  0  0  0  0
  2 50  1  0  0  0  0
  2 51  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 14  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 15  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 16  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 17  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 18  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
69421

>  <PUBCHEM_CONFORMER_RMSD>
1.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
14
5
62
69
47
23
7
38
57
49
10
2
61
19
24
66
58
52
20
40
50
41
22
64
37
27
30
31
68
67
54
12
60
6
53
33
21
59
46
63
26
18
4
3
44
17
25
16
51
11
42
55
43
13
45
35
34
39
29
56
65
15
32
28
36
9
8
48

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.57
16 0.06
18 0.57
2 -0.8
50 0.37
51 0.37

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 17 hydrophobe
1 2 donor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_CONFORMER_ID>
00010F2D00000001

>  <PUBCHEM_MMFF94_ENERGY>
3.3934

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11315181 36 17632581565767865651
14123256 10 18410575084663078914
14251764 18 17385439908643450313
14251764 46 18409166615027134290
14251920 1 18410292510195956443
15510794 2 18411986858042218398
21362267 313 18264485092700700570
22224240 67 17385723612497327731
232437 2 18408603673289374107
23521765 1 18341895194640652647
23581129 1 18409448089539601798
246663 6 13406794419398662679
33684 2 18335420170923181610
67123 10 18410856568234998918
8209 1 18410856563934756870

>  <PUBCHEM_SHAPE_MULTIPOLES>
359.58
40.53
0.87
0.61
14.28
0.08
0
1.24
2.44
-0.66
0
0.09
0
0.07

>  <PUBCHEM_SHAPE_SELFOVERLAP>
650.467

>  <PUBCHEM_SHAPE_VOLUME>
230.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 060-(trans)-α-Ambrinol (91748735)
 OpenBabel06192408123D

 36 37  0  0  1  0  0  0  0  0999 V2000
   -2.4541   -0.1421   -1.4425 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4880    0.4871    0.4978 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9832    0.6229    0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4324    1.5580   -0.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0981   -0.9055    0.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4458    0.0216   -0.0213 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7521   -0.6623    0.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8915    1.4132    0.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5705   -1.0726    0.6065 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1392   -1.9190   -0.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6522   -1.9652   -0.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1154    0.8487   -1.5005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6543    1.8170    0.7338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8921   -0.1017    0.4651 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4746    0.6515    1.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4012    1.5037   -1.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0857    2.5600    0.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7523   -0.7683    1.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8055   -0.5926    0.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9678    1.6085    1.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4803    2.1829   -0.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9171   -2.0575    0.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6860   -1.0516    1.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5780   -2.7976    0.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3907   -1.9911   -1.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1862   -2.9388   -0.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5367    0.1203   -2.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1615    0.7685   -1.8185 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7739    1.8483   -1.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1784    2.7667    0.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6035    1.7097    1.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7127    1.8939    0.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5311    0.6436   -0.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9671    0.0322    1.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3086   -1.0824    0.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7982   -1.0297   -1.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 36  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 15  1  1  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  8  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  2  0  0  0  0
  6  1  1  6  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  7 10  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
91748735

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
3
4
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
10 0.14
11 -0.29
2 0.14
26 0.15
36 0.4
5 -0.28
6 0.28
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
3 3 12 13 hydrophobe
6 2 3 5 7 10 11 rings
6 2 4 5 6 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0577F97F00000001

>  <PUBCHEM_MMFF94_ENERGY>
31.3317

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.39

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18411417315139625558
10608611 8 18336542733693501177
10967382 1 18411419539673819392
11031198 65 18411146852437676959
11132069 177 18188771772708305867
11471102 20 18410290290109178123
12423570 1 17750227165817423156
12524768 44 18407758135883324931
12932764 1 17917711301147591249
13380535 220 17903084339038759380
13380535 76 18338510949901746826
13897977 150 18339357582033638185
14817 1 17473843087147512318
15219456 202 18334011679427239779
15775835 57 18130788992188281960
15852999 172 18043786849001184586
16945 1 18411695457126561122
17844478 74 17967823721469310281
17990270 104 18268148652190588018
18186145 218 18272655674796149473
19973954 147 18337394824870912867
20201158 50 18336546027664359419
20511035 2 18335423525530367514
20559304 39 18339927021803885090
20645476 183 17678189393227776070
20645477 70 18342450409959549351
21028194 46 18260828210941062553
21501502 16 18266748990873009137
21947302 44 18334018302066564514
22802520 49 18341065046192550538
22854114 111 18411983567743231233
230 275 18187362138408191058
2334 1 18193277613923911618
23402539 116 18129372855967454084
23419403 2 16536433227142287928
23463225 33 18334859393980554154
23552423 10 18261680246632507299
2748010 2 18194409007288916194
5084963 1 17822293461453752944
528886 8 18410855498819849491
53812653 166 18270682102948029808
7364860 26 18343585118780869306
7832392 63 17910113503848051625
8030462 33 18411989052326888309
81228 2 17402898220351983050

>  <PUBCHEM_SHAPE_MULTIPOLES>
282.24
4.98
2
1.01
2.67
0.25
-0.33
-0.35
0.13
-1.11
0.13
-0.13
-0.17
0.1

>  <PUBCHEM_SHAPE_SELFOVERLAP>
578.604

>  <PUBCHEM_SHAPE_VOLUME>
162.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 059-(trans)-Linalool oxide (pyranoid) (6428300)
 OpenBabel06192408123D

 30 30  0  0  1  0  0  0  0  0999 V2000
    0.4466    0.8050   -0.0249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9546   -0.5989    0.4593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9841    0.7482   -0.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5529   -0.4543    0.6585 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2247   -0.3781   -0.2369 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8419   -1.7549    0.3049 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6547   -1.5896    0.5191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4398    0.8004   -1.5887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4734    2.0502    0.5419 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4194   -0.6670   -1.7296 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5880   -0.0641    0.3263 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    1.1032    0.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3978   -0.2915    1.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0646   -2.0524   -0.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2246   -2.5693    0.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8189   -1.4622    1.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1762   -2.5114    0.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8511    1.5306   -2.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3298   -0.1620   -2.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4980    1.0731   -1.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0293    2.9247    0.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5619    2.1571    0.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1543    2.0964    1.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2317   -1.3831   -1.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5287   -1.1018   -2.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6466    0.2517   -2.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3497   -0.8392    0.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3943    0.1746    0.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9182    1.2478    1.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2303    1.9372    0.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  2  4  1  0  0  0  0
  2 28  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  1  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  1  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  2  0  0  0  0
 11 27  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6428300

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
5
3
1
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.56
11 -0.29
12 -0.3
2 -0.68
27 0.15
28 0.4
29 0.15
3 0.28
30 0.15
4 0.28
5 0.42

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 12 hydrophobe
1 2 acceptor
1 2 donor
3 3 8 9 hydrophobe
6 1 3 4 5 6 7 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0062168C00000002

>  <PUBCHEM_MMFF94_ENERGY>
38.7748

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

>  <PUBCHEM_SHAPE_FINGERPRINT>
10702982 57 12473638815396365422
12423570 1 11642005066291028164
13024252 1 11675418700889401870
13380536 237 17607222299865428155
13839132 238 18342184315007478788
14817 1 14824776244517913391
15310529 11 15913058585788037531
15557651 10 17561072657279239538
15775835 57 18041564624490542192
15852999 172 17606375706076941167
16945 1 18263381294331773667
20082192 1 17169284640852411820
20511035 2 17753897112356183843
20645464 45 18343022172911373250
21040471 1 18117853096169413806
23211744 41 18273492368932601410
23402539 116 18270947029383970319
23419403 2 17185839205958842399
2748010 2 18190463761815291983
369184 2 18409439302215868922
5084963 1 17749399096128184930

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
3.56
1.8
1.28
0.98
0.1
-0.68
0.74
0.72
-0.44
0.39
0.09
0.02
0.52

>  <PUBCHEM_SHAPE_SELFOVERLAP>
467.193

>  <PUBCHEM_SHAPE_VOLUME>
140.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 058-(trans)-Dehydrolinalool oxide (6432254)
 OpenBabel06192408123D

 30 30  0  0  1  0  0  0  0  0999 V2000
    0.4030    0.5605    0.2055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0214   -0.2729    1.3522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6435   -0.0117   -0.5964 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5338   -0.3367    0.2088 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3335   -1.4934   -0.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1767   -1.4818   -0.7414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9910    0.2830    0.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7268   -0.8206    1.6473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1320   -0.3442   -0.7749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2124    1.7916    0.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7440    0.4113   -0.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7493    1.7149   -0.5555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5736    0.4493   -1.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7765   -1.9636   -1.5790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6653   -2.0497    0.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6182   -2.4419   -0.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5007   -1.2636   -1.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5679   -1.5173    1.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9097    0.0232    2.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8273   -1.3216    2.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1016   -0.1015   -0.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1353    0.0114   -1.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0699   -1.4377   -0.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4561    2.2521    0.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1794    1.9984    0.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1910    2.2938   -0.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6735   -0.1451   -0.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2835    0.1125    1.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6692    2.1871   -0.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8716    2.3462   -0.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2 28  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  6  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  6  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  2  0  0  0  0
 11 27  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6432254

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
5
2
4
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.56
11 -0.29
12 -0.3
2 -0.68
27 0.15
28 0.4
29 0.15
3 0.28
30 0.15
4 0.42
7 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 12 hydrophobe
1 2 acceptor
1 2 donor
3 7 9 10 hydrophobe
5 1 3 4 5 6 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
006225FE00000001

>  <PUBCHEM_MMFF94_ENERGY>
30.7595

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.449

>  <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 15841562863566337683
12423570 1 10949287057273145174
12932764 1 17458629943496287127
14648413 74 18122920732355936549
15775835 57 17918278631967576473
15852999 172 16226037920851281627
16945 1 18337964479468749790
170605 34 18333733554540902748
17990270 104 18265897951751244030
19837323 101 18055642964941474654
19973954 147 18268996375629229533
20511035 2 17484511248802162207
20715346 28 15285642041021541737
21028194 46 18060696195538569990
21040471 1 18059846260160271990
21061003 4 16736046260883718738
21501502 16 18268991999205072573
21524375 3 18262518229591938172
23552423 10 18198906911726374863
2748010 2 18057042411019987527
3248919 1 18339634547468644287
369184 2 17386000646477620041
5084963 1 17846495907114789263
528886 8 18201158840578697094
81228 2 17341793879176465495

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
4.45
1.65
1.17
0.8
0.34
-0.44
1.43
0.27
-0.33
0.27
-0.16
-0.29
-0.51

>  <PUBCHEM_SHAPE_SELFOVERLAP>
469.121

>  <PUBCHEM_SHAPE_VOLUME>
142.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 057-(E,Z)-2,6-Nonadienal (643731)
 OpenBabel06192408123D

 24 23  0  0  0  0  0  0  0  0999 V2000
   -3.9583   -1.2470    0.2820 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1760    1.4997   -0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2886    1.8986   -0.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3447    0.4919    1.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3659   -1.2352   -0.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8751   -0.7266    0.8844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1554    0.7288   -0.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8350   -0.9026   -0.6470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2043    0.3279    0.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9901   -0.8355   -0.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7377    2.3983    0.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6047    1.1839   -0.9924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3440    2.6436   -1.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6688    2.3885    0.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0279    0.7824    2.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7645   -0.8754   -1.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2439   -2.3255   -0.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9774   -1.3851    1.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8947    0.2086   -1.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4538   -1.3159    0.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9998    0.1793   -0.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1861   -1.3268   -1.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005    0.8205    1.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6576   -1.3166   -1.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  2  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  2  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
643731

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
56
52
63
45
59
17
57
18
54
22
9
7
10
71
53
19
43
69
3
11
28
37
49
15
60
34
51
70
30
40
20
27
44
31
29
24
39
35
41
47
14
21
55
12
42
23
46
5
61
2
33
62
26
38
65
66
64
16
36
50
13
68
67
58
32
8
25
48
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.57
10 0.5
15 0.15
18 0.15
19 0.15
2 0.14
23 0.15
24 0.06
3 0.14
4 -0.29
5 0.14
6 -0.29
7 -0.29
9 -0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 8 hydrophobe
4 2 3 4 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0009D29300000001

>  <PUBCHEM_MMFF94_ENERGY>
2.8515

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12006461 19 18202284718752630183
13922767 16 9727091840191116436
14128692 85 18336271158611107108
14251710 61 18337677511529976595
14252887 29 18338234989425641553
14390081 3 9007061287923293485
15276787 5 15554449569811696695
15775835 57 8718827582871344427
177051 138 18201153356074485943
17834069 15 10807932631362271428
17834072 8 18334566924921475941
18511873 20 11023817350103947782
19766037 51 18260558839419776731
20281407 28 18341331085241233794
20645477 70 18191575561977576271
20711978 78 18198042858679811437
20711983 138 17630316433542055264
20711985 344 17896589592684220325
20724930 31 18341894095572344426
20767249 145 11455884746226369382
20871998 22 18411132541390479352
20871999 31 18114742638136197093
449060 23 18410575058914393659
58999712 33 9223226309263379758
94968 8 18261392290639993147

>  <PUBCHEM_SHAPE_MULTIPOLES>
199.93
6.1
1.78
0.93
1.7
0.5
-0.12
-4.19
0.66
0.14
0.15
-0.41
-0.03
0.39

>  <PUBCHEM_SHAPE_SELFOVERLAP>
367.811

>  <PUBCHEM_SHAPE_VOLUME>
125.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 056-(E,E,Z)-1,3,12 Nonadecatriene-5,14-diol (5364768)
 OpenBabel06192408123D

 55 54  0  0  1  0  0  0  0  0999 V2000
   -2.8877    2.7095   -1.6515 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2697   -0.6295    1.6362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5473   -3.8465    0.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4363   -3.0178   -0.4560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3715   -3.0823    1.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0515   -1.7896    0.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6002   -2.4072    0.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9178   -0.9875   -0.7535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6483    2.3271    0.3732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2527    2.6313   -0.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6457    1.7370   -0.6327 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7660    3.1564    0.8340 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7671   -1.6694    0.7979 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5386    0.1929   -0.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9718    1.4074   -0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1520    3.3994    0.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6546   -1.0354   -0.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1474    3.8315    1.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9681   -1.2912   -0.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8173   -0.6907   -1.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1267   -0.9454   -1.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1548   -4.7019   -0.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1629   -4.2609    1.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2410   -3.6640   -0.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8596   -2.7084   -1.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7608   -2.3364    1.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1976   -3.7929    1.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6521   -2.1111    1.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2593   -1.1391    0.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0342   -1.6849   -0.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9915   -3.1646   -0.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7328   -1.6239   -1.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3536   -0.7044   -1.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5402    1.6324    1.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0553    3.2619    0.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3437    3.3614   -0.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1471    1.7141   -0.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1628    0.8841   -1.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8483    2.4334    1.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3888    4.0889    1.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3247   -2.3695    1.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4963    0.0394    0.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4977    2.2040    0.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5159    2.4828   -0.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0909    4.1699   -0.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1863   -0.3322   -0.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2557    3.0618    2.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8264    4.7600    1.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1310    4.0036    0.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4483    2.2932   -2.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0317   -0.2038    2.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4318   -1.9894    0.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3634    0.0030   -2.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7188   -0.4653   -2.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6341   -1.6280   -0.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 50  1  0  0  0  0
  2 13  1  0  0  0  0
  2 51  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4  6  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  7  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  8  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 13  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 14  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 12  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 15  1  0  0  0  0
 11 38  1  6  0  0  0
 12 16  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 17  1  0  0  0  0
 13 41  1  1  0  0  0
 14 15  2  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 18  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 19  2  0  0  0  0
 17 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 20  1  0  0  0  0
 19 52  1  0  0  0  0
 20 21  2  0  0  0  0
 20 53  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5364768

>  <PUBCHEM_CONFORMER_RMSD>
1.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
146
97
104
132
49
79
118
85
134
113
43
122
151
116
54
127
62
45
101
35
6
117
8
25
138
156
102
123
33
1
158
126
69
115
36
15
128
114
23
41
111
112
68
125
48
57
154
82
124
73
136
131
90
40
108
105
103
119
140
100
130
148
66
71
92
16
58
63
83
67
141
26
129
38
29
74
70
93
61
46
81
34
28
24
53
157
133
150
155
4
59
147
31
110
99
39
5
95
149
139
17
96
77
152
84
88
47
37
11
153
107
19
13
18
144
42
20
27
55
10
120
44
14
21
65
32
22
9
51
80
87
78
52
159
121
7
98
94
72
86
56
142
60
135
145
12
143
109
106
91
3
89
76
64
75
30
50
137

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.68
11 0.42
13 0.42
14 -0.29
15 -0.29
17 -0.29
19 -0.15
2 -0.68
20 -0.15
21 -0.3
42 0.15
43 0.15
46 0.15
50 0.4
51 0.4
52 0.15
53 0.15
54 0.15
55 0.15
8 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 18 hydrophobe
1 2 acceptor
1 2 donor
1 21 hydrophobe
4 9 10 12 16 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0051DC2000000002

>  <PUBCHEM_MMFF94_ENERGY>
12.1076

>  <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

>  <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18193833739559207055
10670039 82 18335421240296893766
10759866 29 17970065539257455570
10864689 126 18195806267730417092
11513181 2 17913769693822672774
12038231 1 18265044907148640739
12553582 1 18195798579622893321
14114211 80 18055643819935430507
14251757 5 18408893931627348470
14647877 51 18269556207853209784
14765038 42 18127432075962582753
14931854 50 18336542707986930239
17492 54 18187921734445925791
17818456 19 18119516640821784034
21141583 151 18340489954493209966
238918 7 17694491951217940656
57527585 103 17027693115900064795

>  <PUBCHEM_SHAPE_MULTIPOLES>
420.43
9.84
5.96
1.28
7.68
2.3
-0.05
-1.52
-4.62
0.13
1.52
0.84
0.15
2.2

>  <PUBCHEM_SHAPE_SELFOVERLAP>
781.35

>  <PUBCHEM_SHAPE_VOLUME>
262.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 055-(E,E)-α-farnesene (α-farnesene) (farnesene) (5281516)
 OpenBabel06192408123D

 39 38  0  0  0  0  0  0  0  0999 V2000
    1.5567    1.9590   -0.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9514    1.5541   -0.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5375    0.8388   -0.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1804    0.4154    1.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6191    0.5468    0.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2369   -0.6541    1.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3118    0.2065   -1.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1366   -0.6514    0.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6212   -0.0712    0.9669 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7861   -1.5158    1.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1334   -1.2531   -1.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6151   -0.3903    0.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5053   -1.4419   -0.9620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8905    0.3177    0.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9832    0.1394   -0.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6384    2.3679    0.9866 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1839    2.7791   -0.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8950    1.2251   -1.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5815    2.4528   -0.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0014    0.9168    1.9539 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7004    0.8633    1.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0417   -1.4301    0.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1467   -1.1628    2.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6632   -0.2754   -1.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3502    0.9704   -2.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0858   -0.5381   -1.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8195    0.6926    1.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2665   -2.4768    1.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7691   -1.0535    2.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8329   -1.7049    0.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5699   -2.1922   -1.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6906   -0.6097   -2.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1592   -1.4694   -1.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2683   -2.2158   -0.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5433   -1.9571   -0.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6377   -0.9935   -1.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9570    1.0705    1.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8729    0.7317   -0.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0323   -0.5798   -1.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2  5  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  5  8  2  0  0  0  0
  5 21  1  0  0  0  0
  6  9  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 15  2  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5281516

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
112
40
77
253
134
260
46
67
285
33
298
68
266
179
234
59
90
83
42
64
229
294
102
173
136
284
290
213
62
87
39
24
224
69
254
116
188
141
138
89
17
228
117
258
212
81
190
203
220
48
21
197
158
127
251
28
252
131
223
79
282
30
128
14
50
88
106
177
242
80
236
180
71
287
35
38
207
167
199
151
25
246
86
82
189
58
195
3
63
168
43
95
109
268
244
219
237
170
240
169
221
146
5
200
161
205
191
55
156
239
45
181
184
209
270
155
32
269
247
26
194
165
121
31
278
111
230
23
186
145
150
261
153
75
120
192
15
152
132
84
273
185
118
147
34
100
255
129
76
8
66
263
233
259
108
119
267
18
105
53
10
49
72
143
103
166
9
98
249
215
164
225
218
126
183
222
250
142
292
97
56
175
243
60
122
133
139
78
160
37
61
227
51
149
283
210
235
16
216
202
154
241
204
187
272
22
73
54
257
182
125
137
171
12
276
162
6
144
74
41
148
211
52
85
277
248
198
114
293
65
19
113
157
281
4
174
232
2
93
217
104
11
99
101
36
96
288
135
178
280
70
286
245
29
91
196
130
163
176
123
57
271
256
110
265
44
262
27
47
107
214
94
201
172
206
297
296
140
124
274
20
193
231
264
208
92
159
289
291
238
13
115
275
279
226
295

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 0.14
10 0.14
11 0.14
12 -0.14
13 0.14
14 -0.15
15 -0.3
2 0.14
20 0.15
21 0.15
27 0.15
3 -0.28
37 0.15
38 0.15
39 0.15
4 -0.29
5 -0.29
6 0.28
7 0.14
8 -0.28
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 13 hydrophobe
1 15 hydrophobe
1 7 hydrophobe
3 8 10 11 hydrophobe
4 1 2 3 5 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
005096EC00000001

>  <PUBCHEM_MMFF94_ENERGY>
17.4843

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.395

>  <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 13901908929308239213
11796584 16 18343865532579339623
11858739 19 17989209213659784991
12670545 2 18334295349238182066
12916748 109 13118002197121386246
13167823 11 18341894147001247175
13533116 47 16271653286812448014
13544592 145 17458344147935444672
13897977 58 12107787406854506019
14251717 144 18412267233459516610
14251752 14 16298380228608799530
14366163 111 13912612671078663886
14573314 32 17821726117812280053
14787075 74 12175610785418270923
15183329 4 18410012096656540085
15239154 128 11530475649077120343
15531645 54 17967249776241446585
15880784 105 11599734977859633533
17349148 13 17346891047842217477
17834072 14 18202569487868900095
17834072 8 18040718060761512257
18186145 218 17095517448109728633
18222031 100 18272941488254026366
20369508 70 18259982678542468664
20621476 91 14763763335217849863
20645477 70 18336272327010763258
20832881 197 18186800249332940760
21354914 41 18040154024513798097
21354914 88 18343304747336362664
21652331 79 11674876714692841415
21728266 224 17203600519478777831
22079108 93 8934992659914123477
2215653 11 18113337500783028483
22854114 59 11167945753187505329
23402539 116 17989204824826135793
23557571 272 15553907519238061065
23559900 14 17988360481072868016
300161 21 18271242828261378744
32948 21 17313101930096850164
4072396 5 17060339604460701461
5207 123 18340211778309780718
522135 26 17821730546224177400
5374978 207 14549022065603400546
573450 72 17846502530249616163
59682541 35 11815598801311095007
59682541 52 18042107822390899599
6333272 397 13039187000814523752
633830 44 17604143839322534129
8988823 20 17632848742218257824
960060 61 18113627789443918630
9882013 296 12175626165548451851
9971528 1 18334572477581524816

>  <PUBCHEM_SHAPE_MULTIPOLES>
308.69
12.3
1.59
1.26
7.55
0.21
0.13
-3.55
0.86
-1.65
0.15
-0.39
-0.32
-0.44

>  <PUBCHEM_SHAPE_SELFOVERLAP>
581.361

>  <PUBCHEM_SHAPE_VOLUME>
193.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 054-(E,E)-Methyl-farnesoate 1 (5275508)
 OpenBabel06192408123D

 44 43  0  0  0  0  0  0  0  0999 V2000
    4.9503    1.2189   -0.4936 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8344   -0.8088    0.5992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569   -1.2771   -0.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6983   -1.5838   -0.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2063   -1.4366   -0.8775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6396    0.0359    0.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4041   -0.3256   -0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6758   -1.2060   -1.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8898   -0.5216    0.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4240   -2.3335    0.9755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8883    1.2332   -0.4527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0644    2.0521    0.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2570   -1.7749    0.9454 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8607    0.3214   -0.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3429    3.2359   -0.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7872    1.8092    1.6879 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3130    0.1351    0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3743    1.2260   -0.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3198   -1.2340   -1.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7797   -2.1070   -0.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0326   -2.4317   -0.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2831   -1.4530   -1.8603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6252   -0.0460    1.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6964    0.1739   -0.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2232    0.6463   -0.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0867   -0.2792    0.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9179   -0.6468   -1.9978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3674   -2.4285    1.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8402   -3.3443    0.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9049   -1.8247    1.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0492    1.4502   -1.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8922   -1.5568    1.8099 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7473   -2.4996    0.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3692   -2.2626    1.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5747    1.2249   -0.7419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6180    4.1495    0.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5906    3.3807   -1.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2594    3.0976   -0.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9748    0.7869    2.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7289    1.9980    1.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3821    2.4931    2.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6459    1.2228    0.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8121    0.3652   -0.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7585    2.1413   -0.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  2 17  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  8  2  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 11  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  2  0  0  0  0
 11 31  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 17  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5275508

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
106
92
11
146
27
105
189
8
72
185
40
15
158
14
143
166
23
62
25
108
119
174
54
87
91
204
183
88
181
178
152
78
159
171
137
139
192
179
118
123
1
31
84
144
218
170
98
35
3
18
180
173
101
81
4
217
145
73
19
69
136
150
163
121
111
154
24
151
113
200
116
56
74
82
7
122
147
215
83
220
102
112
177
214
99
107
13
86
55
222
203
195
52
50
156
184
58
65
32
85
29
140
21
68
66
93
120
77
34
191
207
133
216
135
148
96
223
175
212
129
100
51
28
141
94
198
160
157
39
10
153
210
48
208
138
126
43
67
117
76
187
59
110
125
6
60
75
209
142
104
206
90
103
199
37
80
20
196
42
176
221
197
16
61
89
182
131
109
202
97
188
49
224
219
12
63
41
17
194
193
47
155
149
127
162
79
46
114
33
5
124
213
71
205
172
36
64
134
168
45
201
165
161
95
128
190
70
169
38
53
186
2
44
115
130
164
132
30
211
57
167
26
22
9

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.43
10 0.14
11 -0.29
12 -0.28
13 0.14
14 -0.14
15 0.14
16 0.14
17 0.71
18 0.28
2 -0.57
27 0.15
3 0.14
31 0.15
35 0.15
4 -0.28
5 0.14
6 0.14
7 0.14
8 -0.29
9 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 10 hydrophobe
1 13 hydrophobe
1 2 acceptor
3 12 15 16 hydrophobe
4 3 4 6 11 hydrophobe
4 5 7 8 9 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00507F740000006A

>  <PUBCHEM_MMFF94_ENERGY>
28.0156

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.462

>  <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18341885342281549227
10615611 76 17896625962330399756
10730089 173 18342459257528959796
10759866 29 18339640031999755570
11595378 159 18115005460175800176
12107183 9 17759231904240780242
12596602 18 17603583036741991587
13897977 58 18411699898323004021
14251752 14 18201723942964926534
14251764 75 17909838630711692873
14573314 32 17917720080355962054
17834072 32 18194965128371333685
17844677 252 18339368560581937534
20603629 256 16588850270896148634
23402539 116 18342449370857278967
23557571 272 17988646332943182047
441001 317 18412545431265144304
445580 37 18337965579655975012
5104073 3 18261103081023022194

>  <PUBCHEM_SHAPE_MULTIPOLES>
358.69
12.23
2.86
1.07
17.78
1.38
0.25
4.26
-0.58
-2.95
0.24
-0.54
-0.05
-0.95

>  <PUBCHEM_SHAPE_SELFOVERLAP>
684.307

>  <PUBCHEM_SHAPE_VOLUME>
220.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 053-(E,E)-2,4-Heptadienal (5283321)
 OpenBabel06192408123D

 18 17  0  0  0  0  0  0  0  0999 V2000
   -4.0931   -0.3325   -0.1342 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1805    0.3583   -0.3246 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8107    0.5748    0.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8214   -0.9040    0.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6891    0.0887   -0.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6269    0.3075    0.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7396   -0.1826   -0.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0423    0.0898    0.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1294    0.2890   -1.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8058    1.2287   -0.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7583    1.1503    1.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2350   -1.7935   -0.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9127   -0.8549    1.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8254   -1.0321   -0.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7543   -0.4943   -1.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6849    0.8970    1.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7330   -0.7754   -1.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0185    0.6950    1.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  2  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  2  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5283321

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
5
4
6

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.57
11 0.15
15 0.15
16 0.15
17 0.15
18 0.06
2 0.14
3 -0.29
5 -0.15
6 -0.15
7 -0.14
8 0.5

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 4 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00509DF900000001

>  <PUBCHEM_MMFF94_ENERGY>
2.7422

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 10303814280509152747
12932764 1 15574984121949477585
14325111 11 18410293631177054976
177051 138 18201721721839197238
190213 19 17458064875881395653
21293036 1 14634874145445211830
22485316 2 18335416885109786818
5460574 1 9367351426718119701

>  <PUBCHEM_SHAPE_MULTIPOLES>
158.77
7.47
0.8
0.68
1.44
0.05
0
1.54
0.13
-0.48
0.03
-0.05
-0.01
-0.16

>  <PUBCHEM_SHAPE_SELFOVERLAP>
290.752

>  <PUBCHEM_SHAPE_VOLUME>
100.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 052-(E,E)-2,4-Decadienal (5283349)
 OpenBabel06192408123D

 27 26  0  0  0  0  0  0  0  0999 V2000
    5.2332   -1.1546    0.1885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7826   -0.2827    0.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7336    1.2227   -0.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1088   -0.9339   -0.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4305    1.9256    0.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1085   -2.4230    0.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2194    1.3320   -0.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8460    0.8758    0.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0077    0.3064   -0.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0656   -0.1459    0.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2309   -0.7224   -0.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9720   -0.7880   -0.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6023   -0.4454    1.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5623    1.7135    0.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9119    1.3818   -1.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2902   -0.7872   -1.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9331   -0.4525    0.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3289    1.8992    1.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4981    2.9824    0.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0651   -2.8700   -0.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3137   -2.9382   -0.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9590   -2.6010    1.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2291    1.2951   -1.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8522    0.9233    1.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9971    0.2540   -1.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1161   -0.1123    1.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1461   -0.7423   -1.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  2  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  2  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5283349

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
47
98
79
93
39
5
24
75
53
99
8
44
49
94
29
100
11
92
31
37
23
97
58
2
56
85
43
50
65
28
45
55
67
42
17
96
68
82
3
19
69
95
40
77
32
21
10
22
90
38
57
81
13
4
34
88
84
46
27
30
41
83
86
12
60
64
71
25
66
7
62
63
20
51
26
36
78
73
76
6
33
87
89
61
70
72
74
16
15
59
18
91
48
14
52
35
80
54
9

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.57
10 -0.14
11 0.5
23 0.15
24 0.15
25 0.15
26 0.15
27 0.06
5 0.14
7 -0.29
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 6 hydrophobe
5 2 3 4 5 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00509E1500000001

>  <PUBCHEM_MMFF94_ENERGY>
2.1291

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
100836 57 9511462246907239542
11046707 91 18410573981004274345
11159736 12 17968366837322132202
11458722 379 18260547827055409115
12006461 19 18340487867360494283
12757275 245 18409450263056778193
13237642 15 17988350534260802928
13255334 9 18198632034199732878
14123255 352 9727640492293406931
14123260 362 8862941714290430007
14251710 61 18411138077840616227
14251732 16 18411695513884172304
14252887 29 16702025240900822668
177051 138 18411136948137675292
17834072 33 18333737922960648812
18915474 69 18260553367478227206
20281475 54 18339085998778281065
20374829 77 18408600375091912443
20621476 21 17845671273995845006
20671657 53 18261115222473938221
20828058 44 18271807869927124712
22485316 2 18335137536469032744
22926399 65 8214142953887149998
23402539 116 16805608010744964980
23403322 49 18408884057708303915
27216 239 10592042479687458671
4028521 119 11386361543475382975
4416823 128 18411419557291518825
57265010 4 17703233910308702713
59345605 10 18411978074859900194
59345606 119 18411982455388886470
59345606 38 9583250418179562971
7062679 117 18335708239070395582
8199 26 9006795184677006159

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
10.18
2.11
0.68
6.37
0.38
0.01
8.01
0.05
-2.29
-0.08
0.05
-0.03
0.01

>  <PUBCHEM_SHAPE_SELFOVERLAP>
403.717

>  <PUBCHEM_SHAPE_VOLUME>
139.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 051-(E, E)-farnesol (445070)
 OpenBabel06192408123D

 42 41  0  0  0  0  0  0  0  0999 V2000
    3.3039   -2.8119    0.6680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3102   -0.4163    1.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1791    1.9386   -0.7463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4788    0.7735    0.8372 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5974    1.7948   -0.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7957   -0.0984    1.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2875    0.8252   -0.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2116    0.4556   -0.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5034    1.9502    1.7812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5049    0.2856    0.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1244   -0.5181   -0.6632 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3882    0.1917   -1.9997 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5697   -0.4755    0.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1566   -1.8228    0.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8164   -0.0644   -1.9168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1601   -2.0078   -0.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2111   -1.2307    0.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8922   -0.7991    2.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1929    1.9297   -1.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7706    2.9178   -0.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2314    2.5959   -0.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5794    1.9337    0.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2824   -0.9619    1.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9185    0.7129    2.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2848   -0.0556   -0.9120 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3325    2.6417    1.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4482    1.6010    2.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4310    2.5184    1.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4986    1.3535    0.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2906   -0.3843   -2.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5021    1.1339   -2.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5173   -0.3323   -2.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4221   -0.2402    1.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1434   -1.9075    0.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2637   -2.0594   -0.9549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8711   -0.3570   -1.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7729    1.0240   -2.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3439   -0.5100   -2.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8145   -2.5239   -1.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1866   -2.3303   -0.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5294   -2.3629    0.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2782   -2.6700    1.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 42  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  7  2  0  0  0  0
  4  9  1  0  0  0  0
  5  8  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 10  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  2  0  0  0  0
 10 29  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
445070

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
20
121
210
200
304
93
152
314
168
201
159
138
298
173
194
45
297
273
147
57
319
86
139
191
284
202
296
214
272
290
301
8
253
239
190
213
59
266
81
308
70
90
221
243
145
252
38
175
234
307
271
310
177
268
14
107
88
244
162
49
135
140
101
142
306
216
265
269
10
312
257
248
317
55
185
199
171
282
309
64
209
120
180
92
250
238
136
320
4
208
52
211
28
124
165
230
54
232
259
280
22
305
258
277
186
187
275
302
6
164
195
192
157
204
41
283
155
227
207
105
196
128
60
114
289
193
286
167
264
287
149
13
256
144
160
226
137
11
73
176
156
112
169
96
2
154
235
117
241
43
189
65
267
281
127
228
206
220
183
300
205
182
224
247
148
3
184
274
141
97
78
130
109
108
23
203
129
245
292
66
40
87
12
56
7
99
37
318
174
288
262
166
82
233
236
254
197
74
83
125
240
229
113
278
242
299
69
115
100
71
150
33
291
212
35
313
321
68
222
62
231
50
215
98
80
16
9
131
95
111
85
132
72
91
75
163
67
260
316
24
123
36
76
77
5
276
84
255
170
237
32
118
61
116
102
217
293
161
143
119
63
15
19
303
30
251
94
89
39
218
198
31
172
134
122
179
106
315
158
270
47
46
110
53
44
225
126
26
223
263
146
151
48
17
261
51
1
188
58
246
103
181
294
42
133
178
295
279
104
21
219
249
79
153
25
27
285
311
18
34
29

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.68
10 -0.29
11 -0.28
12 0.14
13 -0.29
14 0.42
15 0.14
16 0.14
2 0.14
25 0.15
29 0.15
3 0.14
33 0.15
4 -0.28
42 0.4
5 0.14
6 0.14
7 -0.29
8 -0.28
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 12 hydrophobe
1 9 hydrophobe
3 11 15 16 hydrophobe
4 2 4 6 10 hydrophobe
4 3 5 7 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0006CA8E00000014

>  <PUBCHEM_MMFF94_ENERGY>
17.44

>  <PUBCHEM_FEATURE_SELFOVERLAP>
35.566

>  <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18202007603552398747
10498660 4 14056990672508956911
10730089 88 17241044288856474055
11045977 3 12679469694091681717
11118852 30 17846498102049358518
11796584 16 17988926703997110167
12173636 292 12396588502017719753
12410352 35 18202279216888948679
12916748 109 14418424329446119785
13083527 12 15912748601150855729
13237642 15 13470684858466853383
13549 16 17749105608323126153
14026960 21 11743836937203894674
14123260 362 12035450545088995693
1420 369 17274832384484072847
14251739 40 18408884057286447574
14251757 17 17024017177449434799
15239154 128 12035722145883171591
15342816 4 18130793386087622916
1798214 20 18413668028162859775
18186145 218 16298111985841012425
200 152 18341897385174408400
20621476 91 14548433861469126183
20626108 58 17203322360174543313
20645477 70 17968106338780688904
20671657 53 18409171021315868653
21069387 34 18408328791071378681
21250096 35 18202560683301831899
21503847 285 9078849488669459674
22959321 60 13470409941778583849
23253445 4 12391509819686715327
23532345 42 16056881346657313344
23557571 272 16127549067845832161
23559900 14 18334575797723100752
23596394 208 17894627088956103779
251288 83 15841549699765940128
31174 14 13470412132665663092
312425 83 17095245847094228294
32948 21 15647049335549500026
339767 52 18342727512322305966
4990 188 17385998503246812785
5161694 15 17095527304906523187
5281201 14 16877952658505188237
573450 72 17561089085845586345
59682541 52 18188750800710443991
76465 3 18060414711950871265
960060 61 18113340816650593414
9882013 296 13901907834117673165

>  <PUBCHEM_SHAPE_MULTIPOLES>
323.4
10.01
2.27
1.72
4.21
0.79
-0.31
5.61
-3.74
-1.82
0.55
0.72
-0.27
-1.21

>  <PUBCHEM_SHAPE_SELFOVERLAP>
608.197

>  <PUBCHEM_SHAPE_VOLUME>
201.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 050-(E)-β-Ocimene (5281553)
 OpenBabel06192408123D

 26 25  0  0  0  0  0  0  0  0999 V2000
   -0.5706   -0.7956   -1.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5810    0.1126    0.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8211   -0.8901   -0.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6629   -0.9103   -0.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7241   -0.0781   -0.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8251   -0.0528    1.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2126    1.5461   -0.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8412    1.1901   -0.9921 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8283   -0.4115    0.7114 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9540    0.2897    0.8976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5849    0.0870   -1.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5731   -1.6429   -1.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1294   -1.9074   -0.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6841   -1.8105    0.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6813    0.4081    0.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6993    0.4169    2.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0616   -1.1094    1.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9405    1.9915   -0.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2180    1.6855   -0.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2288    2.1219    0.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9980    1.3699   -1.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7358    1.1621   -1.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9084    2.0593   -0.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7233   -1.3281    1.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7031   -0.0661    1.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1662    1.2161    0.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  2  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  2  0  0  0  0
  4 14  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  2  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5281553

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
24
20
21
23
7
14
16
26
25
8
18
10
9
17
5
6
22
19
4
12
11
13
15
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 0.28
10 -0.3
13 0.15
14 0.15
2 -0.28
24 0.15
25 0.15
26 0.15
3 -0.29
4 -0.29
5 -0.14
6 0.14
7 0.14
8 0.14
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 10 hydrophobe
1 8 hydrophobe
3 2 6 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0050971100000001

>  <PUBCHEM_MMFF94_ENERGY>
12.9016

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.224

>  <PUBCHEM_SHAPE_FINGERPRINT>
11127187 94 8790593815329478633
11132069 177 18202008737518801071
12251169 10 18113619001423969954
12897270 3 10879986964976845623
12932764 1 18060417997574576502
14390081 3 17275107210735396755
15775835 57 17917991676470165011
17834069 15 18340196393736841730
17846911 113 18060138726216671649
18342897 55 13254504397204725962
18619055 16 11239728439364604885
20211469 26 16588023532899725763
20281407 28 15213012722412117202
20523700 14 10879990246484938057
20645464 45 17060338543456125175
20653085 51 14332869053419454019
20671657 53 10953458526815804342
20871999 31 11815602074492918625
21028194 46 18060144202062616567
22485316 2 14345790552359643506
230 275 18272095954541804679
23402539 116 17774140440358445167
23402655 69 12895079504619069314
23500284 214 17275109439797205867
23557571 272 16343140362847820671
305870 269 18269549459942778966
3248919 1 18410011073863694631
449060 23 12540690384316209314
528716 315 10303807722083639709

>  <PUBCHEM_SHAPE_MULTIPOLES>
205.8
6.64
1.25
1.1
0.59
0.34
-0.01
0.9
3.07
-0.32
-0.25
0.15
0.01
-0.24

>  <PUBCHEM_SHAPE_SELFOVERLAP>
382.143

>  <PUBCHEM_SHAPE_VOLUME>
129.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 049-(E)-β-Famesene (10407)
 OpenBabel06192408123D

 39 38  0  0  0  0  0  0  0  0999 V2000
    2.5378    1.7441    0.7782 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1296    1.8277    0.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3474    0.5575    0.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3457    1.2291    0.5038 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1077    1.2548    0.8834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6826   -0.0532   -0.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7562   -0.7683    0.6324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9985    2.5793   -1.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4017   -1.7922   -0.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1575   -0.1635   -0.5908 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8139   -3.0949    0.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5983   -1.6965   -1.6571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0898   -0.7113    0.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6177    0.2715   -1.7768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7978   -1.1842    1.6039 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5009    1.6883    1.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0707    2.6774    0.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4527    0.6705   -0.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3608    0.6104    0.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6180    2.1130   -0.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9377    1.2920    1.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3314    0.7312    1.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1038   -0.0637   -1.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3411   -0.9425    0.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6146   -0.9019    1.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0102    2.5418   -1.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2615    3.6319   -0.9318 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6720    2.1562   -1.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6706   -3.1076    1.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8374   -3.2587   -0.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4736   -3.9286    0.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4550   -1.0826   -1.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6950   -1.3007   -2.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924   -2.6891   -2.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1366   -0.7420    0.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9476    0.6967   -2.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6692    0.2191   -2.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5899   -1.5699    2.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7922   -1.2018    2.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2  5  2  3  0  0  0
  2  8  1  0  0  0  0
  3  7  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 10  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  2  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  2  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10407

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
42
128
71
87
120
124
55
119
79
137
20
115
51
14
123
78
104
17
72
139
29
97
63
56
76
143
129
151
148
112
46
37
15
145
110
154
103
107
136
94
126
62
45
93
133
130
48
33
109
105
73
7
125
153
118
36
134
122
84
85
61
34
35
74
92
22
26
149
91
53
106
52
113
40
59
147
16
156
140
114
23
83
70
31
41
1
138
39
66
32
142
135
68
44
121
77
101
102
64
30
54
38
99
141
157
9
89
69
88
117
81
18
132
60
131
24
75
127
5
144
80
4
116
100
152
50
57
86
47
27
150
65
49
95
90
2
28
8
67
10
111
21
58
6
96
12
43
98
11
146
155
19
25
108
13
82

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 0.14
10 -0.14
11 0.14
12 0.14
13 -0.15
14 -0.3
15 -0.3
2 -0.28
22 0.15
25 0.15
3 0.14
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 0.14
5 -0.29
6 0.14
7 -0.29
8 0.14
9 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 14 hydrophobe
1 15 hydrophobe
1 8 hydrophobe
3 9 11 12 hydrophobe
4 1 2 3 7 hydrophobe
5 4 5 6 10 13 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
000028A700000003

>  <PUBCHEM_MMFF94_ENERGY>
16.4454

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.481

>  <PUBCHEM_SHAPE_FINGERPRINT>
10922523 26 18261662753552737061
116883 192 18192418684805150108
12596602 18 16987730171966907611
12616999 72 18041569134433075892
13533116 47 18201162148268310067
14251705 54 18409170999856681123
14251717 144 18270950319339468534
14251757 17 18187639181358382753
14350558 41 18410576227198668057
14848160 33 18410848828836294027
15375462 189 17775003517956704601
15635459 17 18335420183824323883
15757776 16 18340478998474522124
17834074 16 18262240031675196507
20291156 8 18200037213869161598
20442098 301 17703508792172769440
20645477 70 18272077310389511717
20671657 53 18335981965398518667
2255824 54 18057320806410857440
23557571 272 17385434423748758445
2871803 45 18340764858549571108
3323516 105 18260554432888936931
5352402 22 18191042264457293995
81228 2 17764586512761386553
9795274 37 17970914349370458563

>  <PUBCHEM_SHAPE_MULTIPOLES>
308.69
7.43
2.93
1.45
6.31
0.68
-0.39
2.69
0.07
-2.92
-0.11
0.79
0.15
1.04

>  <PUBCHEM_SHAPE_SELFOVERLAP>
581.297

>  <PUBCHEM_SHAPE_VOLUME>
191.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 048-(E)-β-Damascenone (5366074)
 OpenBabel06192408123D

 32 32  0  0  0  0  0  0  0  0999 V2000
    1.3277    0.0583   -1.8665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1158   -1.1665   -0.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3289   -0.9833    0.9372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3527    0.1531   -0.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6279   -1.6336   -1.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2369   -2.2851    0.5744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9291    1.3606   -0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9870    0.3574    0.8424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3245    1.4297    0.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0474    0.0794   -0.6755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3049    2.7144   -0.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0498    0.0336    0.4169 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3558   -0.0343    0.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -0.0835    1.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0157   -1.1163    1.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0785   -1.7607    0.7419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7996   -1.8192   -2.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1952   -2.5678   -1.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2862   -0.8889   -1.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5904   -2.5575   -0.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1852   -1.9895    1.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8255   -3.1956    0.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0163    0.4552    1.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8289    2.3903    0.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7307    2.6535   -0.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3023    3.2873    0.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8640    3.2805   -0.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7029    0.0635    1.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6929   -0.0597   -0.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0107   -1.0025    1.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1018    0.7695    1.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0206   -0.0571    2.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  7  2  0  0  0  0
  4 10  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  2  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5366074

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
10
6
3
5
8
9
4
1
7

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.57
10 0.54
11 0.14
12 -0.14
13 -0.29
14 0.14
2 0.14
23 0.15
24 0.15
28 0.15
29 0.15
3 0.14
4 -0.12
7 -0.14
8 -0.29
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 14 hydrophobe
3 2 5 6 hydrophobe
6 2 3 4 7 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
8

>  <PUBCHEM_CONFORMER_ID>
0051E13A00000002

>  <PUBCHEM_MMFF94_ENERGY>
36.1672

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18201716262846073832
11578080 2 17387953499229964572
12119455 92 17346591933445391252
12251169 10 18201437008362206552
12382932 28 18335990808709853018
12423570 1 10414494909396663757
13024252 1 17894903027688113167
13296909 8 18337379492185916628
13538477 17 17969239973517559966
13581323 91 18409453578776824970
14817 1 13827329231911191133
15076042 46 18189616034150027776
15219456 202 17775292616816824630
15375462 478 18040720242362253720
15775835 57 18270964544255302859
16945 1 18263667120416245257
17846911 113 18340770338653891569
20511035 2 17614852816220404935
20645464 45 17918279735615792602
20645476 183 17533810283690600759
20871998 184 18342179959641472447
21501502 16 18128253595795169088
21650355 55 18336259132612832328
220403 375 17758107099455775437
232386 152 18262526991055839308
23402539 116 18130491016374650863
23419403 2 17054384782855746349
23559900 14 18269571446644901590
257057 1 17624681754341008951
27216 239 17273676832254894168
2748010 2 17977406940321112997
4072396 5 18262243222972982633
43471831 8 18188492358852291010
53812654 25 18338244846264913277
54338 74 18267290113913330383
5706482 22 18338227172421775315
69090 78 17918272034982284015
77492 1 17531544143060202820
90316 7 18335699421139131264

>  <PUBCHEM_SHAPE_MULTIPOLES>
282.24
5.15
2.19
1.24
6.1
0.49
-0.36
-0.04
2.23
-1.31
-0.09
0.11
-0.29
-0.28

>  <PUBCHEM_SHAPE_SELFOVERLAP>
571.811

>  <PUBCHEM_SHAPE_VOLUME>
164.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 047-(E)-α-Ionone (5282108)
 OpenBabel06192408123D

 34 34  0  0  1  0  0  0  0  0999 V2000
   -3.3167    0.0257    1.4638 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4047    1.1448   -0.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5007   -0.1002   -0.5860 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0192    0.9926    1.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8163   -0.3036    1.3074 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1966   -1.4163   -0.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5291    1.2533   -1.3352 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6075    2.4660   -0.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2315   -1.4852    0.5934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8296   -0.0556    0.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6812   -2.6435   -0.9631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0034   -0.0071   -0.5233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2837    0.0374    0.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5533    0.0917   -0.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3196   -0.0882   -1.6713 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2224    1.0162    1.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6716    1.8449    1.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9001   -0.5317    2.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8386   -0.1547    0.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2033    2.0868   -1.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1400    0.3481   -1.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1085    1.4329   -2.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2710    3.3301   -0.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0969    2.5745   -1.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1455    2.5290    0.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7075   -2.4434    0.7859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8094   -0.0677    1.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7347   -2.5111   -2.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3595   -2.8391   -0.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2630   -3.5365   -0.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0533    0.0029   -1.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1652    0.9275   -0.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0973   -0.8484   -0.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3464    0.2442   -1.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 15  1  6  0  0  0
  4  5  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  9  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  9  2  0  0  0  0
  6 11  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  2  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5282108

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
18
5
17
12
6
8
16
20
10
3
13
19
4
14
9
11
7
1
15

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.57
10 -0.29
11 0.14
12 -0.14
13 0.49
14 0.06
26 0.15
27 0.15
3 0.28
31 0.15
5 0.14
6 -0.28
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
3 2 7 8 hydrophobe
6 2 3 4 5 6 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
5

>  <PUBCHEM_CONFORMER_ID>
0050993C00000002

>  <PUBCHEM_MMFF94_ENERGY>
24.8382

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18411129225775817242
10980938 120 18411985762714210045
11471102 22 18336819818970691586
116883 192 18048594820345329621
12346645 6 18409165527946805924
12932764 1 17775293737924646993
13134695 92 18189035569278041532
13296908 3 16805609191924112457
14251717 144 18412537704798495983
15490181 7 17832713747951376396
15501101 241 18200306607203011018
15775835 57 17988352775542660665
16945 1 18040422309455934550
18186145 218 17632583755699922377
20559304 39 18342460322406490545
20645477 70 18334292055198589695
20708731 107 18341060626819039190
20871998 22 18194964037206703086
21501502 16 18042967760246934899
21524375 3 17830748912014430852
21730867 7 18408045125824883951
230 275 18131355240808611465
2748010 2 17836071282979973358
276578 36 18341615961985049672
3060560 45 18341338880438169085
3248919 1 18410017624300328331
3250762 1 17548404913554465046
430814 3 17243870257373719220
7364860 26 17775005635233435991
81228 2 17614001789667420293
81539 233 17531819072528009580

>  <PUBCHEM_SHAPE_MULTIPOLES>
282.24
5.85
2.16
1.25
8.36
0.38
0.17
-0.33
0.92
-1.64
-0.67
-0.42
-0.03
-0.27

>  <PUBCHEM_SHAPE_SELFOVERLAP>
561.081

>  <PUBCHEM_SHAPE_VOLUME>
167

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 046-(E)-α-bergamotene (12300069)
 OpenBabel06192408123D

 39 40  0  0  1  0  0  0  0  0999 V2000
    0.6883   -0.3945   -0.2133 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7712   -1.5182   -0.1721 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5493    0.2889    0.8965 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8733   -1.1771    1.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0242   -1.1532   -0.9853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7494   -0.7810    0.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7352    0.9885    0.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7169    0.0983   -0.4122 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6535    0.3747   -1.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5869    0.4372    0.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8317    2.3213    0.3743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0125    0.0801    0.8190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0808    0.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4842   -0.2545    0.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296    0.5717   -1.4278 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4060   -2.5247   -0.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0253    0.8776    1.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8459   -1.3463    1.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1167   -1.6437    1.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7986   -1.0474   -2.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7368   -1.9865   -0.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7881   -1.5076    0.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2064   -1.2935   -0.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2434    0.6298   -1.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4784   -0.2196    0.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6151    0.6721   -1.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1600   -0.2152   -2.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1038    1.3167   -1.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5628    1.2270   -0.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1683    0.9027    1.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0800    2.9206    0.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6701    2.8432   -0.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1747   -0.2641    1.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8395   -1.0916   -0.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1581    0.5960    0.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5460   -0.5558    1.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4492   -0.1243   -2.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8969    0.6153   -1.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3777    1.5627   -1.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 16  1  6  0  0  0
  3  1  1  6  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 17  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  8  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 10  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  2  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
12300069

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
7
8
4
3
12
6
5
9
10
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
10 0.14
11 -0.3
12 -0.29
13 -0.28
14 0.14
15 0.14
3 0.12
31 0.15
32 0.15
33 0.15
7 -0.25
8 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
3 13 14 15 hydrophobe
7 1 2 3 4 5 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00BBAF2500000001

>  <PUBCHEM_MMFF94_ENERGY>
45.0365

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10646746 165 17459177517540914877
11471102 20 18342742914306540328
12500047 106 17748826323816738091
12616999 72 16056609767353740253
12932764 1 18186517692166908827
13296908 3 17676204633221834847
14178342 30 17168704279096590659
16945 1 18200329766157183986
18186145 218 18408040689392608099
18915474 69 17203603809196639317
19050596 39 16200429152921968791
20233049 118 15574722391006037894
20279233 1 17458068161948069915
20281475 54 17346310506145922079
20645477 70 18342179925377238263
21730867 7 18409168809296434699
2255824 54 18202284675887405294
22892500 29 18408880741782496524
231179 274 18261387871287327176
23402539 116 17489870401604260081
23402655 69 17846501396267739809
23557571 272 17894633647793092829
23559900 14 18272370862783038554
3060560 45 18342459227369282414
3286 77 18114736023875998586
4047638 21 18412830209039927298
474 4 18266459986913989896
522135 26 17989489606273231163
5281201 14 18342462500018239357
542803 24 18201723942664207057
633830 44 18272090466211903599
9999458 23 18412830200597867878

>  <PUBCHEM_SHAPE_MULTIPOLES>
308.69
8.8
1.48
1.25
12.45
0.44
0.23
0.87
0.37
-1.77
-0.13
0.05
-0.03
0.49

>  <PUBCHEM_SHAPE_SELFOVERLAP>
630.756

>  <PUBCHEM_SHAPE_VOLUME>
181.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 045-(E)-rose oxide (7093102)
 OpenBabel06192408123D

 29 29  0  0  1  0  0  0  0  0999 V2000
   -0.6675   -1.5242    0.2866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1207    0.8173   -0.6172 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6377    0.5762   -0.9350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8034   -0.5138   -0.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0428   -0.2935    0.1264 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0067   -1.3249    0.7369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2997    1.8451    0.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4449   -0.6176   -0.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5736    0.0556    0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9580   -0.3306   -0.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5164    1.3104    0.8505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6012    1.2327   -1.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1132    1.5318   -1.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5879    0.0620   -1.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8781   -1.0994   -1.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8247   -0.3504    0.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0385    0.2053    1.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9962   -0.8479    1.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4641   -2.3120    0.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8577    1.5162    1.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8328    2.7971    0.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3632    2.0367    0.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5526   -1.5035   -0.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9507   -1.2551   -1.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3967    0.4565   -1.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6025   -0.4915    0.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9542    1.1250    1.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0964    2.1039    0.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5122    1.7140    0.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2 12  1  6  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  8  1  0  0  0  0
  5 17  1  1  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  2  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7093102

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
4
3
6
2
5

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.56
10 0.14
11 0.14
23 0.15
5 0.42
6 0.28
8 -0.29
9 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
3 9 10 11 hydrophobe
6 1 2 3 4 5 6 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
006C3B6E00000001

>  <PUBCHEM_MMFF94_ENERGY>
16.5307

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18341608239671125552
10857977 72 18114457971808725107
124424 183 18341608175462601542
12932764 1 18131350842994260878
13024252 1 12829487047927409967
13380535 21 18188781534974141458
13839132 238 18269843012472624949
14144814 61 18040148505243393786
14325111 11 18408602539639255262
14390081 3 18341606014524391424
15775835 57 17968939686621087520
16945 1 18261673769969537347
17844478 74 18340494468419253867
19973954 147 18340205288461468840
20201158 50 18343301457428558110
20528008 55 18336258028821898895
20645464 45 18412549781829664455
20653085 51 17632296739846297273
20871998 184 18338805627423802711
21028194 46 18413105043881277156
21501502 16 18264485096479189834
21524375 3 18122902023926937453
23402539 116 18341041987088223063
3248919 1 18334851727785664702
369184 2 18202561804267151631
5084963 1 18113616785299797700
6333449 129 18408885131191502775
75552 356 18187367653056554367

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
5.56
1.58
0.9
4.01
0.29
-0.01
0.41
-0.1
-0.88
0.38
-0.08
0.1
0.44

>  <PUBCHEM_SHAPE_SELFOVERLAP>
426.302

>  <PUBCHEM_SHAPE_VOLUME>
134.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 044-(E)-Phytol (5280435)
 OpenBabel06192408123D

 61 60  0  0  1  0  0  0  0  0999 V2000
    1.3343    4.3432    1.1780 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5197   -2.9023   -0.5366 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0207   -2.7815   -0.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7154   -1.1451   -0.0565 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6228   -2.4286    0.8565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1505   -2.2797    0.8276 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2045   -1.5597   -0.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0803    0.2180    0.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7244   -1.5911   -0.4209 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3436   -0.2141   -0.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0074   -4.0338    0.3726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5602    1.3677   -0.6084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2420   -1.1192    0.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8632   -0.1169   -0.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8666    2.6861   -0.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6531   -1.0782    0.5006 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3881    1.3102   -0.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3502    2.7519   -0.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8757    2.5558   -1.7762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5237    2.9559    0.6875 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9698    3.0614    0.6778 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7894   -3.1744   -1.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4579   -3.7262   -0.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3092   -2.0217   -1.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4922   -1.3782   -1.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1690   -1.5233    1.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3868   -3.2310    1.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5874   -3.2339    0.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4882   -2.1238    1.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7732   -0.7763   -0.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0019   -1.2727    0.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2820    0.4630    1.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9942    0.1406    0.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9520   -1.9024   -1.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1704   -2.3257    0.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8466    0.5228   -0.7971 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1221    0.0825    0.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9318   -3.7629    1.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4204   -4.9442    0.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0519   -4.2855    0.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3762    1.1251   -1.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6398    1.5129   -0.4945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7032   -0.4483   -0.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6661   -2.1150   -0.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5380   -0.7912    1.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0529   -0.4097   -1.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1562    2.9425    0.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2895    3.4846   -0.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4425   -0.8994    1.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7305   -0.9545    0.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4144   -2.1217    0.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2446    1.6708    0.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8630    1.9933   -0.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4566    1.3636   -0.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9935    1.5094   -2.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4609    3.1792   -2.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1695    2.8292   -1.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9775    3.0721    1.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3890    2.3003    1.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4224    2.9352   -0.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3060    4.3728    1.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 61  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  2 22  1  6  0  0  0
  3  5  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  4 25  1  6  0  0  0
  5  6  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 12  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 10  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 14  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 15  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 46  1  0  0  0  0
 15 18  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 16 51  1  0  0  0  0
 17 52  1  0  0  0  0
 17 53  1  0  0  0  0
 17 54  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 20 21  1  0  0  0  0
 20 58  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5280435

>  <PUBCHEM_CONFORMER_RMSD>
1.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
22
75
64
69
9
92
21
39
67
23
97
46
96
86
94
95
57
17
13
30
44
73
6
60
62
80
18
3
35
42
19
24
12
34
87
38
56
11
16
71
25
90
40
37
84
2
91
63
52
81
28
68
29
89
15
82
32
78
51
5
10
49
76
26
98
20
36
8
77
31
48
59
58
45
85
55
33
50
43
61
79
70
41
27
54
65
88
53
93
4
14
74
7
83
72
66
47

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.68
15 0.14
18 -0.28
19 0.14
20 -0.29
21 0.42
58 0.15
61 0.4

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 11 hydrophobe
1 13 hydrophobe
1 19 hydrophobe
3 14 16 17 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
005092B300000001

>  <PUBCHEM_MMFF94_ENERGY>
20.4937

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.448

>  <PUBCHEM_SHAPE_FINGERPRINT>
10670039 82 18263662714012194790
12038231 1 16393526161779605640
12596602 18 17022904605163877746
12645989 146 18272371996839450446
13140716 1 18122638399124673891
13402501 40 18411980277756097345
13615921 28 16916794036211767681
14251757 5 18192728936863824182
14251764 38 18048876299537814594
14466204 15 18410569583417128306
14647877 51 18197776811626632712
20765182 40 18338508652363366306
23558518 356 17261023325624304969
3524813 1 18272365390883784627
5047190 48 17260455398273949176
5047190 69 18341602721381682904
6433294 58 18195531617514989412
9543594 6 17907581681168389516
9981440 41 18260552182273904779

>  <PUBCHEM_SHAPE_MULTIPOLES>
426.3
10.09
5.86
1.02
9.37
2
-0.12
-1.24
0.13
-0.99
0.93
-0.15
0.52
0.98

>  <PUBCHEM_SHAPE_SELFOVERLAP>
784.946

>  <PUBCHEM_SHAPE_VOLUME>
270.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 043-(E)-Hexadec-11-enal (5283376)
 OpenBabel06192408123D

 47 46  0  0  0  0  0  0  0  0999 V2000
   -4.9912   -0.6220    0.4415 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7810    2.6958   -0.5496 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2319    2.2020   -0.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2492    1.6240   -0.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7376    1.7622    0.8801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6783    2.1526   -0.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1699    1.2184    0.8591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7543    1.1084   -0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3577    0.0379   -0.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1921    1.6174   -0.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4605   -1.1201    0.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6340   -2.7600   -0.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1659   -2.3283   -0.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5283   -1.6024   -0.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7562   -3.4897    0.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2335    0.5560    0.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2119   -3.0522    0.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6704    3.5561    0.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5768    3.0586   -1.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8811    3.0066   -0.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3169    1.3847   -1.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0998    1.2905    0.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1151    0.7515   -0.8303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0719    1.0039    1.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6989    2.6196    1.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8314    2.5105   -1.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8118    3.0180    0.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8587    2.0214    0.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4491    0.9168    1.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5651    0.7020    0.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6437    0.2638   -0.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3956   -0.3090   -0.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2350    0.3588   -1.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3377    2.4135    0.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4008    2.0348   -1.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5931   -1.5780    1.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8984   -3.1880    0.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7870   -3.5480   -1.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0259   -1.5124    0.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1135   -1.9366   -1.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4003   -1.1505   -1.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4761   -3.8915    1.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6426   -4.3010   -0.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2773    0.9134    0.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3643   -2.2655    0.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5335   -2.6688   -0.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8553   -3.8978    0.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3  5  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  6  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 16  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 14  2  0  0  0  0
 11 36  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 15  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 17  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5283376

>  <PUBCHEM_CONFORMER_RMSD>
1.2

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
116
72
81
8
100
76
113
12
115
4
16
48
75
64
44
80
10
41
50
87
5
71
107
96
66
86
25
84
29
120
109
7
92
32
57
26
78
1
27
111
55
85
62
42
74
102
49
51
54
11
119
117
94
34
101
59
112
69
6
95
106
53
20
83
47
22
58
90
40
60
9
24
79
89
61
45
110
67
82
73
17
97
121
19
21
28
46
39
65
14
43
114
93
38
52
36
108
56
77
118
2
35
18
23
37
99
105
13
88
103
70
33
104
63
15
91
30
31
98
68

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
10 0.06
11 -0.29
12 0.14
14 -0.29
16 0.45
36 0.15
41 0.15
44 0.06
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 17 hydrophobe
4 12 13 14 15 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_CONFORMER_ID>
00509E3000000003

>  <PUBCHEM_MMFF94_ENERGY>
-1.1969

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10316853 100 18336273400847766747
12038231 1 18122344571225556983
12596602 18 17060337444271863705
13402501 40 18410014299494630522
14251705 54 17762615088771343774
15006816 218 18410859867218255679
15256400 18 18338799026063914571
17093844 170 18411417310860235800
19930381 70 18193557753413472659
20621476 13 17905598913689352151
20621476 7 18049734206296585211
20645477 70 18259704514353293796
21197605 99 18269838782267968127
21673915 165 18413103978861314933
23227448 37 18341331171415503607
3052486 1 18190471635022959524
33824 294 18339357475055263440
338550 245 18263085564374399621
5282274 181 18409731793836551780

>  <PUBCHEM_SHAPE_MULTIPOLES>
343.98
9.53
4.6
0.79
7.86
3.28
0.04
-2.65
1.7
0.23
-0.34
-0.36
-0.16
0.68

>  <PUBCHEM_SHAPE_SELFOVERLAP>
625.66

>  <PUBCHEM_SHAPE_VOLUME>
218.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 042-(E)-Geranyl acetone (1549778)
 OpenBabel06192408123D

 36 35  0  0  0  0  0  0  0  0999 V2000
    4.0937   -1.7206    0.0907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3907    1.9777   -0.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2713    1.0438   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7823    1.5237    0.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7747   -0.4118   -0.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6168    0.4850   -0.8476 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0529    0.3992   -0.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2262    0.2482   -0.6143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1613    0.7889    1.4799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6483   -0.8887   -0.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2160   -0.4962    0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0789   -2.1313   -0.7548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7306   -0.9866    1.4713 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5356    0.1687    0.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3909    2.1098   -1.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1859    2.9688    0.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8072    1.4861    1.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5013    2.3029   -0.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5589   -1.0244    0.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9044   -1.1268   -1.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5171    0.7174   -1.9070 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3134    0.9320   -1.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9244    1.1332    0.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2049    0.2696   -1.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8874    0.0347    1.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3600    1.7115    2.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8307    0.4574    1.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4613   -2.9828   -0.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1264   -2.3608   -0.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9817   -2.0176   -1.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7850   -0.0296    1.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6407   -1.5267    1.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8744   -1.5490    1.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4174    0.8656    1.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8815    0.6998   -0.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2769   -0.5868    0.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3  6  2  0  0  0  0
  3  9  1  0  0  0  0
  4  8  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 11  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  2  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
1549778

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
4
168
245
158
311
116
248
114
265
102
260
11
31
209
175
190
94
223
298
270
180
216
97
256
194
138
201
189
184
125
57
250
197
309
146
101
296
155
237
20
286
204
143
5
228
147
61
95
87
291
72
167
55
281
269
177
17
181
264
131
186
206
230
33
219
301
106
224
182
15
290
202
212
36
176
128
113
41
58
37
218
162
283
220
77
266
124
234
238
127
103
205
39
172
45
79
214
38
108
239
244
257
258
273
48
85
314
132
105
144
161
227
145
80
76
211
226
110
271
188
93
84
185
104
279
169
178
117
34
75
112
302
170
96
115
53
24
99
196
89
107
160
52
28
229
120
171
247
280
294
165
151
243
308
152
136
129
274
35
277
64
98
217
179
304
134
137
6
111
2
49
213
122
70
225
50
150
91
262
299
275
198
121
18
246
148
78
272
203
81
130
29
100
300
140
174
68
240
268
200
195
242
192
86
56
7
251
26
51
139
303
40
231
133
221
60
62
199
297
254
42
232
261
236
10
54
67
255
252
46
141
73
282
159
153
163
288
210
313
276
25
284
289
135
1
66
154
156
21
47
235
30
310
74
259
293
157
287
126
292
90
215
83
88
173
109
9
43
166
23
118
222
249
92
305
8
207
149
307
183
32
187
16
295
119
267
22
164
71
263
306
278
63
14
285
65
69
27
208
193
44
59
82
142
191
13
241
312
123
3
233
12
19
253

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.57
10 -0.28
11 0.45
12 0.14
13 0.14
14 0.06
2 0.14
21 0.15
24 0.15
3 -0.28
4 0.14
5 0.14
6 -0.29
7 0.06
8 -0.29
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 9 hydrophobe
3 10 12 13 hydrophobe
4 2 3 4 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
3

>  <PUBCHEM_CONFORMER_ID>
0017A5D200000004

>  <PUBCHEM_MMFF94_ENERGY>
13.108

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.317

>  <PUBCHEM_SHAPE_FINGERPRINT>
11046707 91 18341611538195141135
13167823 11 18334294219703727722
13237642 15 18343577452338144664
14123255 352 10447934957859350075
14123260 362 8646773304812030231
14251740 79 16588031259393015323
14251752 14 17895181196283752895
15239154 128 10592036964670031346
17834072 14 18113904870510745242
17834072 33 18259990383882719756
18186145 218 15719395070179516845
18785283 64 17843102960862358784
19784866 170 15338851836547872425
200 152 17894349981924027620
20112054 13 13830140472763966745
201361 129 11240007732550949980
20621476 91 18128516331893007442
20645477 70 12829488096153105976
20871999 31 18040984125912815925
21061003 4 17346875650442821777
21079973 296 18411981368767376820
21673915 165 18410853252937634046
21728266 224 18261096453355779522
22485316 2 18336262349611908532
22959321 105 18410854322268095484
23402539 116 17312820455262752964
23403322 49 18335699464362694999
23557571 272 18268710519775840940
23559900 14 18408877451869540504
27216 239 11167944680194936663
32948 21 8790887410983161466
474229 33 18272366495038558806
5104073 3 18269833130216938650
59345605 10 18341326785915887934
59345606 119 18410856568235148535
7062679 117 18334580148619442782
76465 3 18411696629700086207

>  <PUBCHEM_SHAPE_MULTIPOLES>
282.24
10.62
1.87
1.1
9.63
0.16
-0.36
5.24
-0.67
-1.71
0.2
-0.74
0.06
-0.05

>  <PUBCHEM_SHAPE_SELFOVERLAP>
528.631

>  <PUBCHEM_SHAPE_VOLUME>
176.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 041-(E)-Citral (alpha citral) (cis-citral) (638011)
 OpenBabel06192408123D

 27 26  0  0  0  0  0  0  0  0999 V2000
   -3.9102   -1.3533    0.2222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2255    1.8055    0.7006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2716    1.6169    0.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1145    0.8320   -0.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7628    0.2455    0.7937 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   -0.6400    0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0442    0.9377   -1.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9511   -0.0609    0.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8424   -1.9720    0.5828 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7849   -0.4332   -1.4212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8368   -0.9782   -0.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5156    2.8297    0.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4034    1.7117    1.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4821    1.8708   -0.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8269    2.3458    1.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5675   -0.0304    1.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9846    0.6847   -2.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2507    0.2947   -1.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8236    1.9688   -1.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9302   -2.0815    0.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3782   -2.7858    0.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5555   -2.0935    1.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8691   -0.5197   -1.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4905    0.5393   -1.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3045   -1.1975   -2.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0507   -0.0994    1.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4954   -1.2870   -1.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  2  0  0  0  0
  5 16  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 11  1  0  0  0  0
  8 26  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
638011

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
39
42
26
33
22
14
16
35
6
32
34
23
3
41
20
15
8
38
49
7
5
48
44
17
2
19
25
40
18
46
13
31
10
9
27
4
45
12
11
36
47
24
29
37
28
43
30
21

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.57
10 0.14
11 0.5
16 0.15
2 0.14
26 0.15
27 0.06
3 0.14
4 -0.28
5 -0.29
6 -0.28
7 0.14
8 -0.14
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 7 hydrophobe
3 6 9 10 hydrophobe
4 2 3 4 5 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0009BC3B00000001

>  <PUBCHEM_MMFF94_ENERGY>
13.2141

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.317

>  <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 16298395647140465504
14115302 16 18046345223807376684
14252887 29 17917438665213562858
15276787 5 13182747987563794326
18186145 218 13840268069908732045
18522851 12 18194705703460944994
18522851 268 17531806844687676022
19766037 51 18337122231849919783
20201158 50 18335415815626072170
20281407 28 18334858324855444251
20645477 70 18200308961235525063
20711978 78 18057872726851040289
20711983 138 18200022928728703617
20820808 20 11891599257078783405
20871998 22 18202569470862922288
23500284 5 18269556052690821707
23557571 272 17458888405875221964
528862 383 18057882639619592308
58734985 102 17313950860537541829
59915604 170 15575009406490709748
81228 2 17413303564690091040
94968 8 18337677519650367307

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
5.42
1.93
1.21
1.77
0.02
0.51
-4.01
0.13
-0.12
-0.4
-0.38
0.17
0.11

>  <PUBCHEM_SHAPE_SELFOVERLAP>
411.401

>  <PUBCHEM_SHAPE_VOLUME>
138.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 040-(E)-4-tetradecene (4-tetradecene) (5364426)
 OpenBabel06192408123D

 42 41  0  0  0  0  0  0  0  0999 V2000
    1.7818   -0.1808    0.3621 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1220    0.4624   -0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5745    0.7052    0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3241   -0.4520    0.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7387   -0.0143    0.3655 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6268    0.2127   -0.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9460    0.8815    0.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8249   -0.7130   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2316    0.1868    0.4241 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1250   -0.0435   -0.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2242   -0.0217   -0.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5091   -0.7178   -0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7117    0.2023   -0.3212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0177   -0.5078   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7829   -0.4287    1.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6827   -1.1284   -0.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2456    1.3893    0.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0991    0.7470   -1.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5908    0.9847   -1.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6417    1.6328    0.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1846   -1.3930   -0.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3832   -0.7013    1.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8090   -0.9322   -0.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7415   -0.3174    1.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5551    0.4833   -1.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7763    1.1430    0.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8771    1.7960    0.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9370    1.1899   -0.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8924   -1.0022    1.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6908   -1.6330   -0.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3506   -0.1445    1.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9684   -0.7232   -0.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3052    0.8627    0.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1030    0.2316   -1.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1071    0.3115   -1.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4948   -1.0743    0.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6033   -1.6040   -0.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7413    0.5527   -1.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6207    1.0909    0.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1567   -1.3827   -0.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8647    0.1673   -0.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0377   -0.8405    1.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2  4  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3  5  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  2  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 12  1  0  0  0  0
 11 35  1  0  0  0  0
 12 13  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 14  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5364426

>  <PUBCHEM_CONFORMER_RMSD>
1.2

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
14
8
13
17
12
4
3
16
20
6
24
22
21
15
25
9
23
2
11
18
7
19
5

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
11 -0.29
12 0.14
31 0.15
35 0.15
7 0.14
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 10 hydrophobe
1 14 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0051DACA00000001

>  <PUBCHEM_MMFF94_ENERGY>
-5.3258

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

>  <PUBCHEM_SHAPE_FINGERPRINT>
10968037 39 18113336414720506187
11315181 36 18341618131112462993
12091667 2 17894632544149936969
12714333 28 14634868647612811880
13288520 33 18272651251449170641
13533116 47 13840249386986351680
13885169 127 17703795778067554289
13964095 4 18186516593077189909
14123256 10 18113617880690576834
1420 363 17489870440538371662
14251764 18 18060422395652638618
14251764 46 18410856559639815562
14729087 3 8358265834798357847
15048467 5 11025796496281482622
15690457 1 17775562043951542150
15716309 27 16559029393873746916
17834072 8 16587744243765859076
17834076 25 11746936486030872033
18006028 8 17775283863394127961
20281389 69 9655577405045132766
20735858 18 15410896258021259012
20767249 213 11746937585679623887
21130983 4 8286198362119124382
21150785 3 17095242522910535006
21267235 1 18343867718564472305
22224240 67 13039182606694059388
23035841 295 18202281411933520391
23521765 1 18341894090834051072
246663 6 17918277558020024247
28498 318 17988644068941184581
33532 11 16773801364288955006
33684 2 18410573980856490346
42788 4 18411418406282643952
4325135 7 18408323285060572462
59682541 35 14189286084595136998
8209 1 18410573985151451141

>  <PUBCHEM_SHAPE_MULTIPOLES>
288.11
25.51
0.84
0.69
3.41
0.01
0
-5.29
-3.55
-0.08
0.01
-0.01
0
-0.08

>  <PUBCHEM_SHAPE_SELFOVERLAP>
514.669

>  <PUBCHEM_SHAPE_VOLUME>
187.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 039-(E)-4-dodecene (5364443)
 OpenBabel06192408123D

 36 35  0  0  0  0  0  0  0  0999 V2000
    1.7718   -0.7083   -0.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8210    0.3300    0.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3878   -0.3358    0.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2392   -0.0301   -0.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6680   -1.3564   -0.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2981    0.9694    0.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0304   -0.9736    0.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6949    0.5292   -0.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4302   -0.3097    0.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0679   -0.6930   -0.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8242    1.0869   -0.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1922    1.4914    0.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0615   -1.6931    0.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7382   -0.7856   -1.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5474    1.3065   -0.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8143    0.4405    1.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4232   -0.2753    1.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1101    0.6605   -0.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4917   -1.0260    0.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2613   -0.1002   -1.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4142   -2.3447    0.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6687   -1.4483   -1.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2599    1.0690    1.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0874    1.9577   -0.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1613   -0.9300    1.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9462   -0.4414    0.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4370    1.2582    0.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7751    0.4453   -1.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1554   -1.0463   -0.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4657   -0.3462    1.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9389   -0.7446   -1.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0817    1.8225   -0.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8381    1.1177   -1.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2019    1.5086    1.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9650    0.7947   -0.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4554    2.4917   -0.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2  4  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 10  2  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5364443

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
165
128
12
108
186
1
96
42
149
190
7
143
92
116
179
6
26
17
62
33
187
136
152
18
25
63
111
101
9
156
141
24
84
5
135
23
52
27
180
97
106
189
98
22
126
157
172
159
105
69
103
15
109
162
35
167
54
107
125
66
53
48
132
177
110
82
3
29
87
56
137
115
117
121
13
86
134
131
178
164
21
74
37
151
71
99
34
11
146
138
72
153
133
20
46
10
50
104
36
147
158
45
182
94
4
32
114
173
57
14
28
16
41
154
31
44
118
83
168
95
93
19
75
73
80
85
127
79
59
58
49
38
81
51
139
100
120
119
181
39
123
171
160
150
122
47
30
40
188
55
64
90
185
140
163
174
60
112
68
175
61
76
155
166
88
148
91
67
183
8
113
77
161
145
142
78
89
129
65
124
170
130
169
102
184
43
176
144
70

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
10 -0.29
25 0.15
31 0.15
5 0.14
7 -0.29
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 12 hydrophobe
1 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0051DADB00000002

>  <PUBCHEM_MMFF94_ENERGY>
-4.9599

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

>  <PUBCHEM_SHAPE_FINGERPRINT>
100836 57 18335141985875582493
10354089 29 17312824865977679988
117890 112 18410292523581979232
12091667 2 18410575127702818963
12670543 26 17775290439173355974
12714333 28 17918555725998387530
13288520 33 9799690403162070595
14123238 8 9079124358350537426
1420 363 10809341135674562976
14251764 18 18114177544988878555
14252887 29 13623522425041287714
14350574 20 9871747992409334450
14729087 3 18342171181208679232
15048467 5 18409448085286988452
15242439 84 17632858654986874418
15501527 16 18408323281023983241
15501527 24 13183021834747171830
15716309 27 11530483337084254992
15778101 99 18411703180020954843
17834072 8 17561362889557161929
17834076 25 18410292523064930118
20281389 69 18186516592286197852
20526848 3 18410578353750928345
20605781 2 18411418397529016639
20621476 21 13038319546745141861
20621476 66 18408045117071704836
20621476 8 18334858286701879134
20645477 56 18410572890520509039
20645477 70 17417541219710352310
20724930 69 18333731320978664651
20767249 213 18335420166870898369
220451 1 16588021334214152114
23218964 4 18412262844313871146
23402539 116 18272083928818044230
23402655 69 17988923357879898143
270888 7 18266176120547986381
28498 318 18272092665889514590
2916195 48 18410008870756110913
293599 30 18410011035293131307
300161 21 17917425445726361758
351380 3 9727631696284800157
42788 4 18410855490673097698
49783359 22 8070029969345846561
57483677 66 10231764374747787708
7062679 6 18334018280470636309

>  <PUBCHEM_SHAPE_MULTIPOLES>
246.95
17.06
1.34
0.69
6.57
0.13
0
9.67
-0.63
-1.37
0.01
-0.06
-0.01
0.12

>  <PUBCHEM_SHAPE_SELFOVERLAP>
438.948

>  <PUBCHEM_SHAPE_VOLUME>
159.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 038-(E)-2-tridecanal (5283363)
 OpenBabel06192408123D

 38 37  0  0  0  0  0  0  0  0999 V2000
   -7.6022    1.1490   -0.4298 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8165   -0.5756   -0.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0178    0.2233    0.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5051   -0.0256    0.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3569   -0.2657   -0.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7003   -0.8036   -0.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5959    0.5108    0.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0090   -0.2726    0.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9064   -0.0608   -0.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2534   -1.0001   -0.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0956    0.7962    0.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5405   -0.4304    0.4135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4761    0.1167   -0.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7128    0.6385    0.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9294   -1.6289    0.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7897   -0.5361   -1.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0501    0.1737    1.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8892    1.2801    0.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4039    1.0335    0.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5265   -0.0832    1.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3115   -0.2367   -1.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4839   -1.3206    0.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5941   -1.8669    0.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7346   -0.7260   -1.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6306    0.5170    1.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4931    1.5555   -0.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9718   -0.3560    1.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0963    0.7973    0.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8628   -0.1171   -1.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0479   -1.0818    0.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2017   -2.0568    0.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2488   -0.9786   -1.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1837    0.8524    1.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0227    0.3688   -0.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9979    1.8141   -0.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6917   -0.4899    1.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3658    0.1920   -1.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7931    0.5449    1.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 13  2  0  0  0  0
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5283363

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
101
12
61
93
73
6
55
106
29
76
24
44
49
11
83
30
71
58
78
31
102
52
57
35
84
65
25
91
2
22
72
48
7
27
103
28
9
95
18
42
79
81
69
75
34
40
77
110
33
53
89
59
15
41
62
3
111
108
43
47
80
36
66
105
23
16
88
60
8
32
97
85
54
87
64
68
20
5
45
114
90
46
39
112
50
26
92
109
14
17
19
10
70
63
86
51
56
94
82
37
99
67
38
113
4
13
74
21
96
100
104
107
98

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
10 0.14
12 -0.29
13 -0.14
14 0.5
36 0.15
37 0.15
38 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 11 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00509E2300000001

>  <PUBCHEM_MMFF94_ENERGY>
-0.783

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10968037 39 17632296779060022595
11315181 36 16917071092062755915
12091667 2 18411420635629328331
125118 31 18261395576812616892
12714333 28 18343865519572735211
13073987 5 13407338652074440594
13533116 47 17531235133570443138
13964095 4 18202565072884885445
13968360 50 16271932584266873478
14123256 10 13470689243818477189
14251764 18 16443345385990370331
14251764 46 18410856563934776359
14729087 3 18335137579550626525
15048467 5 18334857216674793007
155225 1 18335981979486830573
15690457 1 10592043544570699364
15716309 27 11314031279138211969
17834072 8 17632858633216489363
17834076 25 17167581596109429602
18006028 8 15482672377145650170
20281389 69 18040150699623814852
20621476 66 17968098655126660378
20621476 8 18261111851061429406
20735858 18 12612752415034268168
21095086 128 11167947957471455964
21130983 4 17530686519795745060
21150785 3 15339117944152612373
21267235 1 11025794289174993502
21304253 13 18113337530827169092
220451 1 16443341001208686418
22224240 67 15285358444251905016
22896161 15 9655574110831291666
23035841 295 11097857393328700265
23402539 116 18343579676535273943
23521765 1 18341895194645933898
246663 6 8574713511597794328
28498 318 18271528616060501030
33532 11 9295299330929888304
33684 2 17989207040902270030
42788 4 18201440298396786906
57583515 80 17847063289732935883
59567204 34 18340769248418565721
59682541 35 11602829007801289916
8209 1 18411138038911467522

>  <PUBCHEM_SHAPE_MULTIPOLES>
282.24
24.52
0.95
0.7
6.12
0.02
0.01
9.05
-2.02
-0.62
-0.04
-0.11
0
0.36

>  <PUBCHEM_SHAPE_SELFOVERLAP>
509.976

>  <PUBCHEM_SHAPE_VOLUME>
180.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 037-(E)-2-Nonenal (5283335)
 OpenBabel06192408123D

 26 25  0  0  0  0  0  0  0  0999 V2000
   -5.2467   -0.6705    0.3889 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8283    0.5784    0.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9898   -0.3588   -0.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4960    0.0113   -0.3179 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3438    0.1466    0.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6702    0.9318    0.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5104   -0.7456   -0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9730    0.3918   -0.4677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0196    0.1191    0.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2588   -0.4041   -0.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0048    1.5611   -0.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7837    0.7256    1.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7971   -1.3491    0.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0381   -0.4917   -1.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3331   -0.9817    0.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5401   -0.1216   -1.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5238    1.1540   -0.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3157    0.2335    1.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7069    1.0669    1.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5094    1.9234   -0.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3842   -1.7544    0.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4495   -0.3374    0.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5932   -0.8208   -1.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0433    0.2391   -1.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9957    0.2639    1.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2481   -0.5425   -1.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  2  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5283335

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
82
24
71
63
79
74
31
48
40
26
60
66
68
22
12
87
4
93
46
39
59
2
90
77
13
23
35
25
42
64
38
15
41
73
20
95
9
8
75
83
61
88
7
72
30
96
47
65
81
36
28
91
70
43
58
5
17
3
54
18
32
78
6
76
85
37
27
52
49
55
89
21
84
69
57
86
14
94
33
92
51
29
45
10
67
80
16
62
19
11
34
44
50
56
53

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
10 0.5
24 0.15
25 0.15
26 0.06
6 0.14
8 -0.29
9 -0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 7 hydrophobe
3 2 3 5 hydrophobe
3 4 6 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00509E0700000001

>  <PUBCHEM_MMFF94_ENERGY>
-0.7875

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.308

>  <PUBCHEM_SHAPE_FINGERPRINT>
100836 57 10519985984591556514
11062470 55 8862942779637355188
11401426 45 11674881099896226156
114248 4 14634869755782893993
12714333 28 12179845009060329934
13690532 89 18260547818591477062
14123238 8 18272932730499140132
1420 363 18410296908595992858
14251718 22 16225768531880814850
14252887 29 17632304449650125918
15242439 84 12685095882237822964
15501527 16 9871743611394817695
15501527 24 13984664767168121051
17834072 33 18041001777885277084
17834076 25 8862942775442491252
18342897 14 13398630554215748530
187816 3 15068341207143445029
20605781 2 9655576313875136462
20645477 56 10519982668924231273
20645477 70 12829472724370123760
20719005 15 18411981356167318038
20724930 31 18410575093263576000
20724930 69 11096165240443471916
20767249 13 18113617889032533123
20767249 213 11095880471369217987
20828058 44 16988840609574408591
21119208 17 14706927349773329675
22485316 2 18409726253376154103
23402539 116 17385718080500153821
23402655 69 12252173083064218195
42 15 17775567541530532756
42788 4 18410292510243429196
449060 50 14549019879301717940

>  <PUBCHEM_SHAPE_MULTIPOLES>
199.93
12.22
0.87
0.69
1.73
0.04
-0.01
-4.11
1.08
0.04
0.01
-0.09
0
0.18

>  <PUBCHEM_SHAPE_SELFOVERLAP>
359.474

>  <PUBCHEM_SHAPE_VOLUME>
128.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 036-(E)-2-Decenal (5283345)
 OpenBabel06192408123D

 29 28  0  0  0  0  0  0  0  0999 V2000
   -5.8864   -0.6926    0.4252 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3847   -0.3140   -0.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2295    0.5950    0.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7270    0.2231    0.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1182    0.0381   -0.3511 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9154   -0.6624   -0.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3073    0.9018    0.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2425   -0.1703    0.3672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6219    0.3928   -0.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6568    0.0892    0.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9084   -0.4008   -0.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4069   -0.3944   -1.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2253   -1.3241    0.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3760    1.5998   -0.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2223    0.6919    1.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8883    1.2317   -0.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6899    0.3188    1.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2489   -0.9777    0.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1082   -0.0485   -1.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9873   -0.7227   -1.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7394   -1.6820    0.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3235    0.9723    1.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1670    1.9219   -0.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4711    0.8346   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0540   -0.8386    0.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2192   -0.1377    1.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7099    0.2898   -1.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6144    0.1845    1.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9165   -0.4892   -1.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  2  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5283345

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
52
8
33
25
50
46
21
5
11
7
51
22
55
3
29
23
9
26
20
31
40
53
18
4
12
15
49
10
48
54
2
19
14
35
37
43
30
44
24
41
38
28
47
27
13
45
6
17
34
42
32
39
16
36

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
10 -0.14
11 0.5
27 0.15
28 0.15
29 0.06
7 0.14
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00509E1100000001

>  <PUBCHEM_MMFF94_ENERGY>
-0.806

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 15123509211989174458
11401426 45 11674881095358659236
12714333 28 11602821302445136334
14123238 8 18272651242674437876
1420 363 18412266133799948950
14251718 22 17675924296263693148
15048467 5 11312054353174062162
15242439 84 12324246065869754100
15501527 16 10735873980493350303
17834072 33 17968099750332550828
17834072 8 11530483316163209026
17834076 25 18409730659759353210
18342897 14 13183019618201266122
187816 3 14851605479471434029
20281389 69 11672066328543968114
20645477 56 11095882661881679697
20645477 70 12540960877557813080
20719005 15 18411418406198085508
20724930 69 11455889161173382797
20767249 13 17821729433558466376
21130983 4 14548732933169551898
23218964 4 9151175350812669860
23402539 116 17458059344200921653
23402655 69 12324232871846135233
42788 4 18334294262547827700

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
15.06
0.84
0.7
2.44
0.04
-0.01
-3.99
1.98
-0.13
0
-0.06
-0.01
0.19

>  <PUBCHEM_SHAPE_SELFOVERLAP>
396.904

>  <PUBCHEM_SHAPE_VOLUME>
141.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 035-(E)-2,5-Dimethyl-1,6-octadiene (5362878)
 OpenBabel06192408123D

 28 27  0  0  1  0  0  0  0  0999 V2000
   -0.5667    1.1508   -0.2624 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5567    1.3348    0.7790 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3129    0.0520    1.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1820    2.5096   -0.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6503    0.2288    0.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9593   -0.6719    0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0054   -0.9102   -0.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0367    0.0578   -0.7465 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6127   -1.9272   -0.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0739   -1.8246    0.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1329    0.7474   -1.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1388    1.7689    1.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2765    2.0726    0.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0969    0.3135    1.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6318   -0.6185    1.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9693    2.4026   -1.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6227    2.9905    0.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4220    3.1853   -1.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1596    0.5205    1.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5015   -1.2069   -1.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8158    0.3979   -0.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6252    0.9289   -1.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5170   -0.5775   -1.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8461   -2.4625    0.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0874   -2.4494   -1.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6534   -2.8154    0.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5347   -1.4597    1.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8589   -1.9280   -0.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  6  0  0  0
  2  3  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  6  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  2  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5362878

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
34
13
29
11
28
20
26
12
21
24
17
6
10
33
32
22
25
5
9
16
27
35
18
30
15
7
14
8
3
23
2
4
31
19

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 0.14
10 0.14
19 0.15
20 0.15
24 0.15
25 0.15
3 0.14
5 -0.29
6 -0.28
7 -0.29
8 0.14
9 -0.3

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 10 hydrophobe
1 4 hydrophobe
5 1 2 3 5 6 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0051D4BE00000001

>  <PUBCHEM_MMFF94_ENERGY>
5.4639

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.228

>  <PUBCHEM_SHAPE_FINGERPRINT>
12716758 59 17979062800041684816
12897270 3 18408325479904755716
14128692 85 18340216283445682948
161256 15 18341888657721800096
17990270 104 17903914805520773955
18380122 1 18126824183502972640
20201158 50 18410569630281986075
20645476 183 17684094573595643887
20645477 70 17614551975817314671
20711978 78 16916775327365679032
20711983 138 17059222423269118642
20711985 344 18263630806362269089
20871998 22 18338230587142165715
21061003 4 17632285792211874704
23235687 12 17897163520700234980
23552423 10 18117279155542615554
2748010 2 18194946647000016661
449060 23 18059585744544948735
66348 1 18341327915429307951
81228 2 18336531730198454361
9939556 21 17898574168364646446

>  <PUBCHEM_SHAPE_MULTIPOLES>
205.8
4.18
2.39
0.94
0.13
0.54
-0.13
-2.3
0.6
1.23
0.39
-0.31
0.16
0.35

>  <PUBCHEM_SHAPE_SELFOVERLAP>
375.758

>  <PUBCHEM_SHAPE_VOLUME>
133

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 033-(E )-β-Ionone (638014)
 OpenBabel06192408123D

 34 34  0  0  0  0  0  0  0  0999 V2000
    3.5813   -1.1325    0.5952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5053   -1.1159   -0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9716   -0.6315    0.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2234    0.6915   -0.5494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4966    0.0365    0.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3183    1.7684    0.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8820    1.3367    0.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3269   -1.6968   -1.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3142   -2.2594    1.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8956   -0.3622    0.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0245    2.5176    0.5075 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8851    0.3162   -0.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2918   -0.1434   -0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599    0.6750   -0.7513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2070   -0.5107    1.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6709   -1.3853   -0.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2714    0.9879   -0.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0519    0.5948   -1.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7253    2.1009    0.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3465    2.6342   -0.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4176   -0.9241   -2.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3422   -2.1631   -1.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0774   -2.4679   -1.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1345   -2.9846    0.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3904   -2.8224    0.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2944   -1.8749    2.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1105   -1.2256    0.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3285    2.9868   -0.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9057    2.2702    1.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5099    3.2744    1.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7311    1.1642   -0.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0701    0.0024   -1.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9365    1.3302   -1.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8757    1.2830   -0.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 11  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  2  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
638014

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
7
2
1
5
6
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.57
10 -0.15
11 0.14
12 -0.14
13 0.49
14 0.06
2 0.14
27 0.15
31 0.15
5 -0.14
6 0.14
7 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
3 2 8 9 hydrophobe
6 2 3 4 5 6 7 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_CONFORMER_ID>
0009BC3E00000003

>  <PUBCHEM_MMFF94_ENERGY>
33.2318

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11680986 33 18123747823288828305
12423570 1 10192766802050334755
12932764 1 18131631227233862202
13024252 1 17822012029811947547
13380535 76 18339641122831868622
14115302 16 17896044393719571327
14911166 2 18411691093872350773
14993402 34 18272080600482192333
15669948 3 18341609330597885670
16945 1 18272640256227228897
18186145 218 17312818273735773458
20279233 1 17346595266756841822
20510252 161 18341899545469235472
20645476 183 18040437689486051143
20871998 184 18272939323031398527
20871999 31 18409724097344730861
21524375 3 18052252899693902121
22213442 358 18199467843066285276
23402539 116 18201144460685526293
23557571 272 18201168715062321780
23559900 14 18413385420169221408
2748010 2 17978781634571644673
3312278 4 18262243317140431570
4175511 318 18408321072946686948
6333449 129 18272088275203751577
81228 2 18271255910779443344
9709674 26 18412550877521546334

>  <PUBCHEM_SHAPE_MULTIPOLES>
282.24
6.06
2.28
0.96
6.85
0.39
-0.15
0
-0.99
-1.23
0.35
-0.14
-0.36
-0.19

>  <PUBCHEM_SHAPE_SELFOVERLAP>
564.539

>  <PUBCHEM_SHAPE_VOLUME>
167.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 032-(cis-para-), 3-octanyl acetate (or cis-para-3-octanyl acetate) (521238)
 OpenBabel06192408123D

 32 31  0  0  1  0  0  0  0  0999 V2000
    2.1952    0.0034    0.2587 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8698   -1.7953   -1.1582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2247   -0.0762    0.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0221    0.6790   -0.1884 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5500    0.4887   -0.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7344   -0.3636    0.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0709    2.1332    0.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0887    0.1697   -0.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3273    2.8509   -0.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2655   -0.6887    0.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3110   -1.2977   -0.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0671   -2.1033    0.8603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2366   -0.0750    1.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1807   -1.1337    0.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0327    0.6860   -1.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5280    0.5203   -1.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6927    1.5145    0.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7345   -0.4167    1.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6072   -1.3899   -0.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0568    2.1629    1.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1979    2.6877   -0.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2311    1.1875    0.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0897    0.2383   -1.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3943    2.8366   -1.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3093    3.8962    0.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2327    2.3908    0.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2047   -0.2608   -0.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3188   -0.7503    1.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1764   -1.7046   -0.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5437   -2.0945    1.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0770   -1.7009    0.9724 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1429   -3.1390    0.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  6  0  0  0
  5  6  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
521238

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
92
74
14
90
88
70
77
64
23
49
55
95
76
46
69
4
94
85
48
73
9
83
10
40
21
89
79
44
68
27
56
19
67
93
2
32
91
33
15
50
39
7
16
87
61
11
47
65
78
5
66
28
35
25
6
12
43
29
22
58
52
8
57
36
17
51
20
26
62
54
75
59
34
71
63
24
60
72
37
3
80
86
53
13
18
31
81
41
82
84
42
45
38
30

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
11 0.66
12 0.06
2 -0.57
4 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 10 hydrophobe
1 2 acceptor
1 9 hydrophobe
4 3 5 6 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0007F41600000001

>  <PUBCHEM_MMFF94_ENERGY>
10.496

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18265613380541300740
12346645 6 18340768246804332228
12532896 13 17762901365738353932
14251717 144 18412825793945721023
14252887 29 18129944472969868826
15477762 27 18412263921696625679
18186145 218 17748820813879891173
20339313 130 18342740689265717169
20369508 70 18187638081535882387
20559304 39 18131917065491326233
20645477 70 18411981390701383247
20671657 53 18336264535802899377
20708731 107 18410860979330195716
20871998 22 18127693734118308478
21501925 9 18341605984517597347
2255824 54 18410857684937259815
22959321 4 18410856568947097041
23532345 1 18264773332161640457
23558518 356 17187835962320416524
3071541 37 18263368143237157740
7364860 26 18341333378748845824
81228 2 17693097362283157280
81539 233 18190179177409074092

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
7.83
2.56
0.79
12.92
1.09
0.06
-2.62
-0.48
-4.01
-0.06
-0.29
-0.26
-0.05

>  <PUBCHEM_SHAPE_SELFOVERLAP>
429.371

>  <PUBCHEM_SHAPE_VOLUME>
150.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 031-(cis)-Linalool oxide (furanoid) (22310)
 OpenBabel06192408123D

 30 30  0  0  1  0  0  0  0  0999 V2000
    0.4030    0.5605    0.2055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0214   -0.2729    1.3522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6435   -0.0117   -0.5964 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5338   -0.3367    0.2088 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3335   -1.4934   -0.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1767   -1.4818   -0.7414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9910    0.2830    0.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7268   -0.8206    1.6473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1320   -0.3442   -0.7749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2124    1.7916    0.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7440    0.4113   -0.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7493    1.7149   -0.5555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5736    0.4493   -1.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7765   -1.9636   -1.5790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6653   -2.0497    0.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6182   -2.4419   -0.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5007   -1.2636   -1.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5679   -1.5173    1.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9097    0.0232    2.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8273   -1.3216    2.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1016   -0.1015   -0.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1353    0.0114   -1.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0699   -1.4377   -0.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4561    2.2521    0.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1794    1.9984    0.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1910    2.2938   -0.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6735   -0.1451   -0.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2835    0.1125    1.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6692    2.1871   -0.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8716    2.3462   -0.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2 28  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  6  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  6  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  2  0  0  0  0
 11 27  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
22310

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
5
16
18
7
9
3
10
1
15
13
4
11
14
6
8
17
12

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.56
11 -0.29
12 -0.3
2 -0.68
27 0.15
28 0.4
29 0.15
3 0.28
30 0.15
4 0.42
7 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 12 hydrophobe
1 2 acceptor
1 2 donor
3 7 9 10 hydrophobe
5 1 3 4 5 6 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0000572600000002

>  <PUBCHEM_MMFF94_ENERGY>
30.7595

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.449

>  <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 15841562863566337683
12932764 1 17458629943496287127
14648413 74 18122920732355936549
15775835 57 17918278631967576473
15852999 172 16226037920851281627
16945 1 18337964479468749790
170605 34 18333733554540902748
17990270 104 18265897951751244030
19837323 101 18055642964941474654
19973954 147 18268996375629229533
20511035 2 17484511248802162207
20715346 28 15285642041021541737
21028194 46 18060696195538569990
21040471 1 18059846260160271990
21061003 4 16736046260883718738
21501502 16 18268991999205072573
21524375 3 18262518229591938172
23552423 10 18198906911726374863
2748010 2 18057042411019987527
3248919 1 18339634547468644287
369184 2 17386000646477620041
5084963 1 17846495907114789263
528886 8 18201158840578697094
81228 2 17341793879176465495

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
4.45
1.65
1.17
0.8
0.34
-0.44
1.43
0.27
-0.33
0.27
-0.16
-0.29
-0.51

>  <PUBCHEM_SHAPE_SELFOVERLAP>
469.121

>  <PUBCHEM_SHAPE_VOLUME>
142.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 030-(cis)-Dehydrolinalool oxide (62842)
 OpenBabel06192408123D

 27 26  0  0  1  0  0  0  0  0999 V2000
    2.3596    1.2012    0.9642 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4225    0.6960   -0.4097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9244    0.4407   -0.1627 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4722    0.3783    0.7979 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7417    0.8936   -1.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9069    0.7270    0.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8517   -0.0636   -0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1867   -0.9869    0.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2742    0.3452   -0.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5302   -1.4822   -0.4175 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4005   -2.1494    0.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0859    0.1176   -1.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2851    1.7573   -0.6603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1524    0.9686    1.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3746   -0.6674    1.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8149    0.7365   -1.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6097    1.9668   -1.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4556    0.3514   -2.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1878    1.7477    0.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3187    1.0751    1.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5032    0.2748   -1.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4606    1.3772    0.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9640   -0.3025    0.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4691   -1.7365   -0.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0668   -2.1782    0.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8532   -1.6666   -1.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5894   -3.1804    0.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 20  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  1  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  2  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  3  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
62842

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
31
19
24
13
9
36
35
18
21
27
20
26
12
32
17
2
37
16
23
38
15
30
14
34
39
29
6
33
1
28
22
10
25
8
4
5
7
11

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.68
10 0.14
11 -0.18
19 0.15
20 0.4
27 0.18
3 0.48
4 0.14
6 -0.29
7 -0.28
8 -0.2
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 11 hydrophobe
3 7 9 10 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0000F57A00000003

>  <PUBCHEM_MMFF94_ENERGY>
13.3593

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 15626220213011112353
10922523 26 18114174190766944677
12616999 72 18041289853836474351
12932764 1 18271814527063149593
14144814 61 18201725037553819977
14325111 11 18410855464913726545
14350558 41 18341331089478425634
15775835 57 18411143549491788471
18186145 218 18131918156782199977
18342897 55 17897175821423403948
18619055 16 18410291398126377023
20201158 50 18187649067903982898
20279233 1 18272085037051436257
20523700 14 18337114552648685975
20645476 183 18337399347862184463
20645477 70 18335138648849965567
20653085 51 17603868845673285645
20711985 344 17201945655367809497
20711985 365 18191866721625595253
21499 59 17897461703126328564
22169311 21 18411125957585188811
23532345 88 18113617850604862990
23552423 10 18261395520328688795
23598291 2 18194700171426880052
3248919 1 17894348908166386025
581208 293 18334292084814675314
8030462 33 18340780281313128209

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
6.45
1.64
0.98
4.79
0.94
-0.08
0.34
-0.97
-1.15
0
-0.44
-0.25
-0.51

>  <PUBCHEM_SHAPE_SELFOVERLAP>
413.781

>  <PUBCHEM_SHAPE_VOLUME>
138

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 029-Arjunglucoside I (14658050)
 OpenBabel06192408123D

105110  0  0  1  0  0  0  0  0999 V2000
    8.2403   -1.6171   -0.4648 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4745    0.5198   -2.1185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4536    4.3349    0.9503 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6695   -0.7228    2.5436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5286   -0.1775    0.8232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1785   -0.0477   -1.0469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6091   -1.3527   -0.8783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3094   -2.1755    2.6689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7861   -3.5359    1.8348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5689   -4.4466   -0.9000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5347   -1.8761   -3.5759 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6928   -0.1432    0.4364 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8273    0.4264   -0.4944 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0510   -0.5402   -0.8117 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7435    1.1088    0.8831 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6007   -1.0578    0.5692 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3194   -0.8514    1.6712 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1789    1.7824   -0.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4922   -1.7861    1.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9870   -1.8061    0.5256 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2066    2.4415   -0.3935 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2372    1.1479   -1.7314 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1706    0.2993   -1.4900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3563    0.6369    1.8804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2170    1.7620    0.5672 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8438   -1.2181   -0.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5970    1.5327    1.9542 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0183   -0.9112   -0.2299 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8964    1.7911   -1.5267 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5224   -0.4085   -1.5864 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6655   -1.6859   -1.7813 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5606    2.2111    1.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1239    3.9912   -0.2585 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5491    2.5396    0.6727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5154    4.6804   -0.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5126   -2.0009    1.9763 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9141   -3.2180   -0.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3996    4.0504    0.8199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6190    0.4137   -0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1742    4.5455   -1.6652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3860    6.1917    0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9952   -1.4595    0.4040 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0029   -1.9558    1.4409 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6662   -3.2582    0.9927 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0773   -2.6105   -1.3682 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1710   -3.1553   -0.4467 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5927   -2.3886   -2.7867 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2971    1.2300    0.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8002   -0.1395    1.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6933   -0.1227    2.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5518   -1.4252    2.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1374   -2.6778    0.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -2.1412    2.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6012    2.2817   -1.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9353    1.9277   -2.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1267    0.4639   -2.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3174    1.2404   -0.9413 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8626    0.6044   -2.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7045   -0.3720    1.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0704    0.5576    2.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4257   -2.1065   -0.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0140   -1.5957    0.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4225   -0.8532   -1.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3398    2.4866    2.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3164    1.0606    2.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2853   -0.0292    0.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4821    2.2765   -2.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4908   -1.2365   -2.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3503   -2.5946   -1.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4912   -1.9806   -2.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8575   -1.4126   -2.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9128    2.8741    2.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1343    2.8491    0.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2632    1.8029    2.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5127    4.3850   -1.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1392    2.1766    1.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1728    2.3396   -0.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4842   -2.5099    1.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8436   -2.5960    2.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1222   -3.8177    0.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8514   -3.7662    0.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7466   -3.2016   -1.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9837    4.2699    1.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3980    4.5067    0.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5530    5.0147   -2.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3341    3.5064   -1.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1528    5.0391   -1.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0186    6.3827    1.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3562    6.6944   -0.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6969    6.6712   -0.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8460   -1.0103   -0.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1517    0.8019   -2.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1081    5.2382    0.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6045   -0.4694    2.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1295   -2.1345    0.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7594   -1.1871    1.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9821   -4.1077    1.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2278   -3.3054   -1.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0554   -2.5054   -0.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6296   -2.8534    2.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9533   -3.3107   -3.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3980   -1.6473   -2.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4053   -2.7888    1.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1033   -4.3288   -1.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8272   -2.5431   -3.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  1 91  1  0  0  0  0
  2 30  1  0  0  0  0
  2 92  1  0  0  0  0
  3 33  1  0  0  0  0
  3 93  1  0  0  0  0
  4 36  1  0  0  0  0
  4 94  1  0  0  0  0
  5 39  1  0  0  0  0
  5 42  1  0  0  0  0
  6 39  2  0  0  0  0
  7 42  1  0  0  0  0
  7 45  1  0  0  0  0
  8 43  1  0  0  0  0
  8100  1  0  0  0  0
  9 44  1  0  0  0  0
  9103  1  0  0  0  0
 10 46  1  0  0  0  0
 10104  1  0  0  0  0
 11 47  1  0  0  0  0
 11105  1  0  0  0  0
 12 13  1  6  0  0  0
 12 17  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  6  0  0  0
 13 22  1  0  0  0  0
 13 48  1  0  0  0  0
 14 16  1  1  0  0  0
 14 23  1  0  0  0  0
 14 31  1  0  0  0  0
 15 12  1  6  0  0  0
 15 18  1  0  0  0  0
 15 24  1  0  0  0  0
 15 32  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  6  0  0  0
 16 49  1  0  0  0  0
 17 19  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 18 21  1  0  0  0  0
 18 29  2  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 28  1  6  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 25  1  1  0  0  0
 21 54  1  0  0  0  0
 22 29  1  0  0  0  0
 22 55  1  0  0  0  0
 22 56  1  0  0  0  0
 23 30  1  0  0  0  0
 23 57  1  0  0  0  0
 23 58  1  0  0  0  0
 24 27  1  0  0  0  0
 24 59  1  0  0  0  0
 24 60  1  0  0  0  0
 25 27  1  0  0  0  0
 25 34  1  0  0  0  0
 25 39  1  6  0  0  0
 26 61  1  0  0  0  0
 26 62  1  0  0  0  0
 26 63  1  0  0  0  0
 27 64  1  0  0  0  0
 27 65  1  0  0  0  0
 28 30  1  6  0  0  0
 28 66  1  0  0  0  0
 29 67  1  0  0  0  0
 30 68  1  6  0  0  0
 31 69  1  0  0  0  0
 31 70  1  0  0  0  0
 31 71  1  0  0  0  0
 32 72  1  0  0  0  0
 32 73  1  0  0  0  0
 32 74  1  0  0  0  0
 33 21  1  6  0  0  0
 33 35  1  0  0  0  0
 33 75  1  0  0  0  0
 34 38  1  0  0  0  0
 34 76  1  0  0  0  0
 34 77  1  0  0  0  0
 35 38  1  0  0  0  0
 35 40  1  0  0  0  0
 35 41  1  0  0  0  0
 36 78  1  0  0  0  0
 36 79  1  0  0  0  0
 37 80  1  0  0  0  0
 37 81  1  0  0  0  0
 37 82  1  0  0  0  0
 38 83  1  0  0  0  0
 38 84  1  0  0  0  0
 40 85  1  0  0  0  0
 40 86  1  0  0  0  0
 40 87  1  0  0  0  0
 41 88  1  0  0  0  0
 41 89  1  0  0  0  0
 41 90  1  0  0  0  0
 42 43  1  1  0  0  0
 42 95  1  0  0  0  0
 43 44  1  6  0  0  0
 43 96  1  0  0  0  0
 44 46  1  6  0  0  0
 44 97  1  0  0  0  0
 45 46  1  1  0  0  0
 45 47  1  0  0  0  0
 45 98  1  0  0  0  0
 46 99  1  6  0  0  0
 47101  1  0  0  0  0
 47102  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
14658050

>  <PUBCHEM_CONFORMER_RMSD>
1.2

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
9
17
18
19
16
11
10
2
15
4
20
14
3
5
12
7
13
8

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 -0.68
10 -0.68
100 0.4
103 0.4
104 0.4
105 0.4
11 -0.68
15 0.14
18 -0.28
2 -0.68
21 0.14
22 0.14
25 0.06
28 0.28
29 -0.29
3 -0.68
30 0.28
33 0.28
36 0.28
39 0.66
4 -0.68
42 0.56
43 0.28
44 0.28
45 0.28
46 0.28
47 0.28
5 -0.43
6 -0.57
67 0.15
7 -0.56
8 -0.68
9 -0.68
91 0.4
92 0.4
93 0.4
94 0.4

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
25
1 1 acceptor
1 1 donor
1 10 acceptor
1 10 donor
1 11 acceptor
1 11 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 8 donor
1 9 acceptor
1 9 donor
3 35 40 41 hydrophobe
6 12 13 14 16 17 19 rings
6 12 13 15 18 22 29 rings
6 14 16 20 23 28 30 rings
6 15 18 21 24 25 27 rings
6 21 25 33 34 35 38 rings
6 7 42 43 44 45 46 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
47

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
16

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00DFAA0200000001

>  <PUBCHEM_MMFF94_ENERGY>
200.0392

>  <PUBCHEM_FEATURE_SELFOVERLAP>
126.991

>  <PUBCHEM_SHAPE_FINGERPRINT>
10290309 65 17911808963990012319
10622 236 18187083936270620842
11062273 23 18269559347717273705
11115154 58 18261392300105542957
11135609 149 18123456435976017357
11227688 84 18337672026856967117
11331351 85 18201165451172078913
11607047 403 18051122890163143424
11763715 3 18263667176035263773
11991303 11 18045496422865038437
12106331 60 18410017632553276598
131258 43 18265059200489150052
13690498 29 18413390925536728989
13692115 27 18342736373430051307
13782708 43 18131910451685009858
14068700 675 18335421291872859285
14114206 34 18113610184663265513
14118638 360 18259991483531491014
14856354 85 18198341758597603780
15131766 46 14856167383148077581
15361156 5 18410578374935283257
15444296 8 18411703197332706573
15448158 91 18202846564994467206
15484559 13 13344826734705951564
15876981 60 18261404325286388117
15968369 26 17323800444813428497
16989713 51 18272933808478163062
17686467 74 18412259576065545696
19841028 212 17771056388038007871
20511986 3 17678741125201900096
21223535 225 13768192887838251383
21639891 77 18202002096956783801
23569914 152 13192546809737443674
3388396 114 17898595290788008380
3504750 166 17972589997138778034
397830 11 17846769720629330672
42767 28 16443331114183590575
44280117 145 18337395938248715318
504843 32 18047752594950461389
5080951 261 18200305525172004361
508180 173 15140956288046891807
5223283 242 18264757948458796135
6058803 2 17969787367769367976
613672 6 18193254494689743243
6673363 416 18339936991462943556
6691757 9 18129390302715708137
6700243 42 17913806905277160788

>  <PUBCHEM_SHAPE_MULTIPOLES>
902.68
18.66
6.49
2.41
19.91
6.65
-0.53
-22.9
-2.4
-14.8
-0.3
-0.68
-1.28
-1.46

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1921.311

>  <PUBCHEM_SHAPE_VOLUME>
493.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 028-(7Z)-Hexadecenal (5364438)
 OpenBabel06192408123D

 47 46  0  0  0  0  0  0  0  0999 V2000
    4.6933   -4.0351   -0.1163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7917    0.3676    0.3672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0725    1.6601   -0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1846    0.2333   -0.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6826    1.7370    0.6137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8916   -1.0722    0.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0229    3.0482    0.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2782   -1.2094   -0.5174 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4969    1.0017   -1.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8135   -0.0815   -0.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112    2.3162   -1.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3932    3.2645    0.8343 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6141   -1.3879   -0.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5735    2.9548    0.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0164   -2.4697   -0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9375   -2.5013    0.5728 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6617   -3.8263    0.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8832    0.3210    1.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1803   -0.4915    0.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9794    1.7112   -1.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6734    2.5215    0.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8032    1.0826    0.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0962    0.2936   -1.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0787    0.8864    0.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7710    1.6603    1.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2703   -1.9227   -0.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9876   -1.1269    1.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6014    3.8850    0.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0509    3.1589   -0.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1799   -1.2040   -1.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8881   -0.3384   -0.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5053    1.1871   -0.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6204    0.6399   -2.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7025    0.2501    0.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084   -0.2676   -0.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7477    2.1262   -1.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2450    3.0205   -1.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4130    3.7112    1.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7467   -1.7141   -1.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200   -1.2125    0.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4864    3.1765    0.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4533   -3.3648   -0.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9974   -2.5168   -0.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1683   -2.4871    0.9902 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8613   -2.2169    1.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9229   -2.6714    0.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1887   -4.6387    1.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3  5  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  6  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 12  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 15  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 13  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 14  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 14  2  0  0  0  0
 12 38  1  0  0  0  0
 13 16  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 17  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 47  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5364438

>  <PUBCHEM_CONFORMER_RMSD>
1.2

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
40
79
3
13
63
98
37
21
23
39
60
18
51
38
20
77
78
87
65
84
19
6
67
9
26
30
102
64
28
5
25
57
91
61
14
80
94
49
50
71
8
15
88
44
97
75
86
32
85
10
76
72
69
7
24
4
27
47
81
68
74
46
93
16
70
92
2
48
100
73
45
55
42
101
41
66
17
54
52
95
29
31
89
12
58
96
34
36
90
59
82
53
43
22
62
33
11
56
35
83
99

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
11 0.14
12 -0.29
14 -0.29
16 0.06
17 0.45
38 0.15
41 0.15
47 0.06
7 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 15 hydrophobe
3 10 13 16 hydrophobe
3 9 11 14 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_CONFORMER_ID>
0051DAD600000001

>  <PUBCHEM_MMFF94_ENERGY>
0.3432

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
11014199 57 18051697646554172214
11069576 57 18335427850577954142
12107183 9 18199762345391280305
13533116 47 18409167744777879455
13955234 65 18128250301977487113
14251740 57 18342171129500403114
14429380 30 18264211309842456130
14429380 56 9655030901391673203
15003188 105 18410863161447850134
15110567 62 18338519758705597387
17492 89 18338233752411925310
17859628 70 18339920519049721928
19026451 147 18410291398126909954
19032999 76 17754723937175014786
19427546 62 17619908800066825329
20621476 51 17979358564596083306
20645477 70 18335414737853479529
20775530 9 17971202430359453450
20843269 155 18046338627144467906
22224240 67 17842549932141349320
3014965 18 18411414043170702517
345986 75 17775010098279372449
444735 79 18266158584296432826
556388 4 18410857663457232977
56633871 153 17908996413208965385
59682541 52 18337099164577391031
6433294 58 18337675329259283435
7970288 3 18195244412514030574
88748 71 18337114462528219081

>  <PUBCHEM_SHAPE_MULTIPOLES>
343.98
14.35
5.63
0.89
29.43
3.54
-0.08
15.92
-2.23
-8.86
1.06
-0.46
-0.28
-0.98

>  <PUBCHEM_SHAPE_SELFOVERLAP>
624.318

>  <PUBCHEM_SHAPE_VOLUME>
218.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 027-(6E)-Nerolidol ((E)-Nerolidol ) (5284507)
 OpenBabel06192408123D

 42 41  0  0  1  0  0  0  0  0999 V2000
    2.9783   -1.9351   -0.7159 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8420   -0.7057    0.0094 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3353   -0.3860    0.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0339    0.9412    0.8832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4478    1.1625    1.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2561    1.7747    0.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7364    1.9944    0.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4581   -0.9412    1.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5483    0.3553   -0.8069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5797    0.8643   -0.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7020    2.3256   -1.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2855   -0.4438    0.4307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8006   -1.5677   -0.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6160    1.0804   -0.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4126   -1.7126   -1.5749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5911   -2.8063    0.6989 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8665   -0.3880   -0.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8485   -1.2140    0.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4505    0.9314    1.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5126    1.7865    0.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8896    0.7810    1.9354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0376    2.9531   -0.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9426    2.0835    1.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4891   -1.3068    1.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4668   -0.0414    2.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9089   -1.7236    1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1384    0.5355   -1.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6395    1.0961   -0.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4472    0.8259   -1.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3139    1.9879   -2.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7284    3.4201   -1.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3216    2.0190   -1.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9260   -2.1422   -0.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5275   -0.4649    1.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1017    0.9748    0.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0289    1.8107   -1.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3804   -2.0723   -1.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0654   -2.4412   -2.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4625   -0.7835   -2.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8880   -2.6647    1.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5344   -3.0934    0.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1808   -3.6361    0.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 33  1  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  2  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 14  2  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  2  0  0  0  0
 12 34  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5284507

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
57
137
218
158
132
102
79
4
159
187
69
219
117
178
36
118
34
140
192
74
154
179
220
198
131
58
209
144
31
121
176
37
123
107
115
189
147
139
86
150
149
59
134
197
87
166
54
15
202
43
49
60
180
30
175
203
80
3
194
130
110
81
212
171
14
82
100
71
208
106
11
162
94
170
205
76
168
193
40
206
24
214
112
136
70
29
145
2
95
148
173
169
92
39
23
141
126
183
165
98
127
122
221
19
67
53
211
114
113
157
138
182
52
120
27
217
88
18
103
5
104
188
111
47
93
164
44
45
38
181
196
12
186
177
155
129
77
90
191
22
184
161
78
174
124
215
33
55
63
101
85
6
72
142
97
32
66
200
65
151
195
119
190
89
160
135
146
8
10
46
153
61
210
105
204
99
133
68
109
26
201
21
216
84
75
125
13
83
152
222
128
28
50
167
62
156
51
185
64
7
108
73
9
42
172
163
25
199
35
16
48
56
17
20
91
207
213
41
143
96
116

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.68
10 0.14
11 0.14
12 -0.29
13 -0.28
14 -0.3
15 0.14
16 0.14
2 0.42
21 0.15
27 0.15
33 0.4
34 0.15
35 0.15
36 0.15
4 0.14
5 -0.29
6 -0.28
7 0.14
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 11 hydrophobe
1 14 hydrophobe
3 13 15 16 hydrophobe
4 6 7 10 12 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0050A29B00000001

>  <PUBCHEM_MMFF94_ENERGY>
21.037

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.454

>  <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18341336655698064638
10759866 29 18408890612002607550
11759241 127 18040442105118899756
12054548 360 18412823616186487272
121448 382 17676767673163789768
12173636 292 18051970320926940325
12553582 1 18269833267181501491
12670545 47 17560788944429421152
12841375 7 17986382511151694197
14251745 187 18412822507936998290
15415430 112 18412268349850099361
17834074 16 18344147003202852936
18186145 218 14707210972450232928
20281475 54 18271808994923589992
20871999 31 18334566954601410845
21079973 296 18341325686620551224
21634736 98 18264208178436205044
22213442 358 18337676411606911633
23402539 116 17894346692385494676
23557571 272 18271252646878572268
23559900 14 18198904721799423362
238078 22 18271817855536411472
58051976 100 17899137117864458672
58051976 378 18341895178009578724
8809292 202 18341895147543952467

>  <PUBCHEM_SHAPE_MULTIPOLES>
323.4
8.05
2.8
1.23
5.64
0.5
0.11
1.53
0.66
-2.24
0.2
0.14
0.17
-0.38

>  <PUBCHEM_SHAPE_SELFOVERLAP>
611.184

>  <PUBCHEM_SHAPE_VOLUME>
201.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 026-(5S,7R,8R,9R,10S)-(-)-7,8-seco-7,8-oxacassa-13,15-diene-7,17-diol (54672538)
 OpenBabel06192408123D

 55 57  0  0  1  0  0  0  0  0999 V2000
   -0.5723    1.4479   -0.6432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1070    3.2996    0.7481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3417    2.4457   -0.8162 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2424   -0.9373    0.3324 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0374    0.3317   -0.2166 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6142    0.1983   -0.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3059   -0.8638   -0.0741 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8294   -2.2222   -0.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0067   -1.1608   -0.9361 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6186    1.6491    0.4846 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3431   -2.3424   -0.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0194    0.4653    0.2940 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3526   -1.1042    1.8686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1431   -2.0382    0.4651 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4204    2.3418   -0.1658 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3632    0.3835    1.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1602    1.2877   -1.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5465    0.4417    0.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5432   -2.0325   -0.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2342   -0.6974   -0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1888    1.7929    0.4254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6700   -0.7739   -0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3161   -1.9125   -0.4297 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7199    0.4177   -1.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3228   -0.9351   -1.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5359   -2.2513   -1.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4099   -3.1245    0.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7304   -1.1744   -1.9994 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0958   -1.2941   -0.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    1.4861    1.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4253    2.3894    0.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7823    0.7581    1.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6737   -2.4383    0.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6531   -3.2648   -0.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7766   -0.3547    2.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3774   -1.0487    2.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9769   -2.0825    2.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2277   -1.9750    1.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6851   -3.0039    0.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7815    2.8949   -1.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2225   -0.4491    1.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4450    0.4488    0.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0718    1.3018    1.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2293    1.1394   -1.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    1.2550   -2.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0483    2.2981   -0.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0751   -2.8144    0.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4885   -2.3360   -1.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5801    2.4132    1.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1687    1.7071    0.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5024    4.0131    0.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2582    0.1353   -0.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7449    3.3125   -0.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3976   -1.8830   -0.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8744   -2.8925   -0.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 15  1  0  0  0  0
  2 15  1  0  0  0  0
  2 51  1  0  0  0  0
  3 21  1  0  0  0  0
  3 53  1  0  0  0  0
  4  5  1  6  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 24  1  6  0  0  0
  6  9  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  4  1  1  0  0  0
  7 14  1  0  0  0  0
  7 25  1  0  0  0  0
  8 11  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 15  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12  7  1  6  0  0  0
 12 18  1  0  0  0  0
 12 32  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 19  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  6  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 22  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 23  2  0  0  0  0
 22 52  1  0  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
54672538

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.56
12 0.42
15 0.56
18 -0.28
19 0.14
2 -0.68
20 -0.14
21 0.42
22 -0.15
23 -0.3
3 -0.68
51 0.4
52 0.15
53 0.4
54 0.15
55 0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 2 donor
1 23 hydrophobe
1 3 acceptor
1 3 donor
3 6 16 17 hydrophobe
6 4 5 6 8 9 11 rings
6 7 12 14 18 19 20 rings
7 1 4 5 7 10 12 15 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
23

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
03423C9A00000001

>  <PUBCHEM_MMFF94_ENERGY>
84.9463

>  <PUBCHEM_FEATURE_SELFOVERLAP>
50.796

>  <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18261678189606988251
10498660 4 18337669698530459701
10616163 171 18411989048306312222
10863032 1 18271527490040240136
10967382 1 18411420652228792818
1100329 8 17977381634088819123
11132069 177 18409727327133899888
11578080 2 17488724744752995648
116883 192 18126294043158133638
11806522 49 18409729599250681743
12011746 2 18410011069895541095
12236239 1 17822003229413369754
12403259 226 18411132576351584925
12553582 1 18411145769910674665
12596599 1 17843981259513257402
13140716 1 17905885130178199283
13224815 77 18113339695542789858
13583140 156 14404623130318371387
138480 1 15169114338532308529
14081887 123 18342447106897798128
14787075 74 18261680362533314200
14790565 3 17836374748321913721
15196674 1 18410857624844524030
15536298 74 18342459222863207694
1601671 61 18411701014639980363
16752209 62 18409439285373707227
16945 1 18267029533820685090
17357779 13 18335688469235595373
17492 54 17896612858732871252
17492 89 18339081467118967566
19591789 44 18410575054756927175
200 152 18060138782188545679
20510252 161 18342175531899410169
20645477 70 18264201598994538135
20691752 17 17386291995399514962
20715895 44 17683227084902785549
20871999 31 18409449150802809967
20905425 154 18340488859471507588
21029758 11 18412825802640890785
21267235 1 18410865355896894342
221357 26 18411699902723628807
221490 88 18193280925676019203
22289505 5 18408314497636625759
22393880 68 18261384499795814487
2334 1 18409727335781726819
23352939 185 18272378602577317843
23379529 103 17986122815986680318
23402539 116 18337950083018149886
23557571 272 18342454829507218586
23558518 356 18120664526338309432
23559900 14 18197214750937150278
23566358 2 18410570669795427695
2748010 2 18411133593857764467
2871803 45 18334010618544028319
3004659 81 18259704497726669566
34934 24 18410569552945837152
350125 39 18410579487933439969
474 4 17459198524399864054
5104073 3 18340487768291709522
633830 44 17458640964472032846
7164475 11 18336832979288673652
7364860 26 18197777906521097945
7832392 63 18412547587127632946
9709674 26 18410863156731252974

>  <PUBCHEM_SHAPE_MULTIPOLES>
455.72
8.94
3.08
1.04
3.79
1.14
-0.21
-2.39
1.87
0.69
0.06
-0.74
0
-0.09

>  <PUBCHEM_SHAPE_SELFOVERLAP>
944.239

>  <PUBCHEM_SHAPE_VOLUME>
255.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 025-(3R,5R,6R)-trihydroxy-7E-megastigmen-9-one (51136538)
 OpenBabel06192408123D

 39 39  0  0  1  0  0  0  0  0999 V2000
    0.0311    0.0623   -1.6822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9279    1.3806    1.6407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3727    0.0673   -0.5037 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9498   -0.1178    1.2577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8961   -1.3312    0.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1159   -0.0055   -0.2500 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8592    1.2982    0.2141 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3620   -1.2242   -0.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3136    1.3000   -0.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0790    0.0379    0.0965 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9525   -1.5335    1.6555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2549   -2.6142   -0.4631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1751    2.5859   -0.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3016   -0.0444    0.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3777    0.0425   -0.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7501   -0.0044    0.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8988    0.1005   -0.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3954   -1.2687   -1.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9368   -2.1027   -0.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8600    2.1629    0.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3484    1.4250   -1.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2375    0.0184    1.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0441   -1.6519    2.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4939   -2.4597    1.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4692   -0.7486    2.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7556   -2.7748   -0.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1893   -2.5618   -1.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8487   -3.5014   -0.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    2.6963    0.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7369    3.4717    0.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0919    2.6167   -1.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4366   -0.1121    1.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8475    0.0570   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3965    2.1986    1.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8466   -0.7330   -0.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3209    0.1384   -1.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2988    1.1173   -0.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5841   -0.1413   -1.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6765   -0.6127   -0.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 33  1  0  0  0  0
  2 34  1  0  0  0  0
  3 10  1  0  0  0  0
  3 35  1  0  0  0  0
  4 16  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  1  0  0  0
  6 14  1  0  0  0  0
  7  2  1  1  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  1  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 15  2  0  0  0  0
 14 32  1  0  0  0  0
 15 16  1  0  0  0  0
 15 36  1  0  0  0  0
 16 17  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
51136538

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
28
24
25
39
10
26
18
40
38
36
2
37
31
12
22
27
4
32
6
42
35
29
41
3
7
30
20
34
15
14
43
5
21
44
11
19
8
33
9
23
16
13
17

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.68
10 0.28
14 -0.29
15 -0.14
16 0.49
17 0.06
2 -0.68
3 -0.68
32 0.15
33 0.4
34 0.4
35 0.4
36 0.15
4 -0.57
6 0.42
7 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
3 5 11 12 hydrophobe
6 5 6 7 8 9 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_CONFORMER_ID>
030C481A00000001

>  <PUBCHEM_MMFF94_ENERGY>
57.3694

>  <PUBCHEM_FEATURE_SELFOVERLAP>
45.672

>  <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18342735212960803636
11315181 36 18410862071116798732
11680986 33 18121218954918593705
12236239 1 17749108889904701414
12423570 1 11876784587914406419
12592029 89 17604145926465741315
13024252 1 11602538736488768631
13140716 1 18267030638323450169
14614273 12 18263924332880231373
14943859 89 15140676990507842253
14993402 34 18260548930687476045
15669948 3 18335982060373342606
16945 1 18411415112026721807
17846911 113 18341326734318089138
187816 3 18411418414650850645
200 152 15195286408860355726
20510252 161 18272370824096561240
20511035 2 17769653427667742477
20528008 55 18271804648754179368
20645476 183 17531251698484141778
21501502 16 17980201104146329213
23402539 116 18272080604386750207
23419403 2 17487026085593790721
23559900 14 18343584062551184956
2748010 2 18121493828941669661
3250762 1 17761771071820906969
4175511 318 17967532376241080846
43471831 8 18264486195964593306
559249 180 18117835504933344538
57426455 19 18413673504356789081
589210 1 17690840060484133101
69090 78 18342733026822651502
81228 2 18339377266053677368

>  <PUBCHEM_SHAPE_MULTIPOLES>
326.37
6.51
2.1
1.21
6.76
0.02
-0.29
-0.21
0.85
-1.09
-0.04
0.17
0.12
-0.06

>  <PUBCHEM_SHAPE_SELFOVERLAP>
659.487

>  <PUBCHEM_SHAPE_VOLUME>
190.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 024-(2R,3R)-dihydroquercetin (439533)
 OpenBabel06192408123D

 34 36  0  0  1  0  0  0  0  0999 V2000
    0.2793   -0.8741    0.0926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6341    2.6925    0.1890 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0404    2.8227   -0.1804 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3861    1.7063   -0.2064 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4990   -3.0292    0.0822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3909   -0.6970   -2.1342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9635   -0.7147    0.1570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4039    0.3108    0.5314 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0073    1.5274   -0.2998 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8923    0.0358    0.4278 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5021    1.7220   -0.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2995    0.4842   -0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6414   -0.7429    0.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6955    0.5364   -0.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4683   -0.2072   -0.8173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6786    0.0277    1.5781 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3830   -1.9249    0.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4315   -0.6475   -0.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7767   -1.8760    0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8369   -0.4595   -0.9127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0470   -0.2245    1.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6262   -0.4682    0.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1524    0.4775    1.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2181    1.4097   -1.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8628   -0.2143   -1.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2419    0.2160    2.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8706   -2.8814    0.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4072    3.4250   -0.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5180   -0.6149   -0.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6503   -0.2285    2.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7785    2.4608   -0.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8869   -3.7826    0.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3439   -0.8514   -2.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3461   -0.6807    1.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2  9  1  0  0  0  0
  2 28  1  0  0  0  0
  3 11  2  0  0  0  0
  4 14  1  0  0  0  0
  4 31  1  0  0  0  0
  5 19  1  0  0  0  0
  5 32  1  0  0  0  0
  6 20  1  0  0  0  0
  6 33  1  0  0  0  0
  7 22  1  0  0  0  0
  7 34  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  6  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 20  1  0  0  0  0
 15 25  1  0  0  0  0
 16 21  2  0  0  0  0
 16 26  1  0  0  0  0
 17 19  1  0  0  0  0
 17 27  1  0  0  0  0
 18 19  2  0  0  0  0
 18 29  1  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 21 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
439533

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
9
12
4
5
8
11
10
6
7
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.36
10 -0.14
11 0.42
12 0.09
13 0.08
14 0.08
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.08
2 -0.68
20 0.08
21 -0.15
22 0.08
25 0.15
26 0.15
27 0.15
28 0.4
29 0.15
3 -0.57
30 0.15
31 0.45
32 0.45
33 0.45
34 0.45
4 -0.53
5 -0.53
6 -0.53
7 -0.53
8 0.42
9 0.34

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 donor
1 5 donor
1 6 donor
1 7 donor
6 1 8 9 11 12 13 rings
6 10 15 16 20 21 22 rings
6 12 13 14 17 18 19 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
22

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
998

>  <PUBCHEM_CONFORMER_ID>
0006B4ED00000001

>  <PUBCHEM_MMFF94_ENERGY>
59.908

>  <PUBCHEM_FEATURE_SELFOVERLAP>
55.864

>  <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18265334998241775410
10622 236 17915433139020758519
11471102 20 18335986449539677816
11796584 16 16370718198075024410
12107183 9 17910688570247074377
12236239 1 17917716820612881979
12553582 1 18411706461012186470
13134695 92 18409730672755453892
13140716 1 18122908904696725968
13533116 47 18343584062076613419
13544653 18 18335144154696923444
13760787 5 18412545409531864551
14386348 63 17676491670133721251
14576447 43 18200866408887453903
15196674 1 18337675221832229992
15375462 189 18202567284629707784
15848702 151 18411703166698319923
16945 1 18409455816782106672
17349148 13 17917712409354739751
17357779 13 18186514389099785741
1813 80 18271259213450629270
18186145 218 17385444302168121385
18222031 100 18271525312687350670
200 152 18341611508103924801
20028762 73 18272930488427180502
20511986 3 17845923109107462689
20645477 70 18260828219594385218
21033648 29 17749378300344956869
21065201 7 16153426160015305019
21267235 1 18411708651656633926
21641784 216 17968960599497834996
221357 26 18260539018667971541
221490 88 18335423401086754388
22224240 67 18200021989159884544
23175994 123 18040440988421926125
23402539 116 18338797797397455858
23557571 272 14548474521866495233
23559900 14 17095520665341037162
25147074 1 18267603324894358912
2871803 45 18114464470405675418
312423 11 18266473026808629628
314194 84 18342455949961231435
33824 294 18408604794861082584
345986 75 18130787798509160400
34797466 226 16443359683783777879
46194498 28 17531247330939901525
465052 167 18342464737443298287
474 4 18126002904215181544
5104073 3 18339364063155275304
5281201 14 17748828514128434573
5283173 99 17896591804671531821
573450 72 17275387599306901755
602551 16 15410608237493225663
7064713 232 17203326663426098183
7471813 234 18202839954934368409
77492 1 17846505867608107353
7970288 3 18337953363920516298
9709674 26 18333454231021047520

>  <PUBCHEM_SHAPE_MULTIPOLES>
411.66
10.77
2.35
1.09
5.71
0.56
0.12
-4.78
0.62
-3.53
0.08
1.77
-0.16
-0.45

>  <PUBCHEM_SHAPE_SELFOVERLAP>
916.511

>  <PUBCHEM_SHAPE_VOLUME>
218

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 022-(2E,6E)-Methyl-10-hydroxy-3,7,11-trimethyldodeca-2,6,11-trienoate 4 (14059479)
 OpenBabel06192408123D

 45 44  0  0  1  0  0  0  0  0999 V2000
   -1.1049   -1.4692   -1.6536 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5259   -0.5143    0.9184 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0023   -0.0404   -1.2763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7336   -1.3777    0.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3549   -0.0800   -0.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2486   -1.5637   -0.2344 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7395    1.1830    0.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0713    3.1138   -0.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7521    1.8217   -0.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1824    2.9231    0.7354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6635   -2.8884    0.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3544    1.6508    1.4560 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2716    2.0848    0.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3328   -4.1515   -0.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7664    2.6019   -1.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131   -2.9419    1.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7875    0.9345    0.5692 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8163    0.0849   -0.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5901   -1.3713    0.4918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3186   -2.1979   -0.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8632   -1.4379    1.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4309   -0.0837   -0.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2869   -0.0626   -1.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6741   -0.7411    0.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212    3.6448   -1.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7689    3.7749    0.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3980    1.3820   -1.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1094    2.4747    1.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5997    3.9090    0.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4035    1.9214    1.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8446    2.5191    1.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3100    0.8546    2.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3311   -4.2468    0.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4251   -4.1566   -1.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7651   -5.0449    0.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1548   -1.5125   -1.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1827    2.1749   -2.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6672    3.6926   -1.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291    2.4035   -1.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9005   -2.0410    1.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8307   -3.8893    1.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4348    0.5759    1.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1929   -2.1992   -0.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3281   -0.8021   -0.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0754   -1.7798    1.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 36  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3 18  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6 11  1  0  0  0  0
  6 24  1  1  0  0  0
  7  9  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 13  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 14  1  0  0  0  0
 11 16  2  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  2  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 18  1  0  0  0  0
 17 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
14059479

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
269
115
55
147
186
146
152
127
272
159
114
271
236
249
172
212
104
211
5
15
161
228
296
303
61
206
234
165
181
13
182
57
158
202
190
28
66
37
122
183
86
284
43
82
141
71
192
148
178
235
29
299
210
33
27
129
203
65
155
153
264
248
168
80
136
145
176
198
263
289
261
111
250
292
268
45
102
75
59
207
288
89
34
215
273
189
177
255
164
110
81
218
93
74
224
137
100
280
54
197
204
154
217
175
173
254
128
252
171
241
253
194
21
135
96
62
274
6
257
88
298
77
56
285
233
160
281
170
51
9
232
117
23
222
226
259
103
49
258
64
150
240
286
156
179
47
78
2
247
220
277
22
167
180
118
67
166
36
227
84
139
231
300
219
99
229
69
130
239
24
185
40
30
85
106
208
32
191
39
20
213
295
262
92
294
121
196
200
245
91
76
58
35
18
101
68
221
265
95
188
282
50
126
266
4
223
287
44
73
109
301
184
26
7
278
140
87
11
142
79
108
94
42
132
83
17
116
12
238
187
270
70
124
157
256
25
14
293
230
279
205
113
53
283
151
195
242
244
48
63
290
174
216
134
72
214
297
144
131
143
123
267
97
162
19
201
169
41
1
90
246
60
149
119
163
251
133
199
52
209
31
302
243
125
120
193
16
98
291
46
275
8
138
237
38
105
276
10
107
112
225
260

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.68
10 0.14
11 -0.28
12 0.14
13 -0.28
14 0.14
15 0.14
16 -0.3
17 -0.14
18 0.71
19 0.28
2 -0.43
27 0.15
3 -0.57
36 0.4
40 0.15
41 0.15
42 0.15
5 0.14
6 0.42
7 -0.28
8 0.14
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 12 hydrophobe
1 15 hydrophobe
1 3 acceptor
4 8 9 10 13 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
19

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00D687D700000003

>  <PUBCHEM_MMFF94_ENERGY>
30.0113

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.469

>  <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 17766579961955347947
1100329 8 18339357578303335539
12553582 1 17544760487569114817
12592029 89 18337964381238728129
12596599 1 15895355701367434302
13140716 1 18411986857973555961
1420 336 18266176321466632291
14251705 54 16896520386320534611
14251740 79 17766310607841044702
14251757 17 17469849613992971815
14251757 5 18338254703832250830
14765038 42 18200327541158773888
14916288 52 18267021854498391382
15006816 218 17907294351765625818
17977361 122 18336254640140415530
19930381 70 17328860414125099299
20600515 1 18342176644491566488
20905425 154 17909832033250438023
21634736 98 18262524813687242548
23184049 29 18194398020720277550
539174 4 17554346725846471201
57091435 65 17833274112276924786
6438718 38 18059855090697409310

>  <PUBCHEM_SHAPE_MULTIPOLES>
373.4
6.04
5
1.16
4.29
2.43
0.1
0.54
-0.82
-1.53
-0.1
0.01
-0.14
-1.08

>  <PUBCHEM_SHAPE_SELFOVERLAP>
715.019

>  <PUBCHEM_SHAPE_VOLUME>
229.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 020-(20S, 24R)-Epoxydammarane-3β, 25-diol (14038588)
 OpenBabel06192408123D

 84 88  0  0  1  0  0  0  0  0999 V2000
    1.5402   -2.0730   -0.6500 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9201    0.8213   -0.3610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0263   -1.7839   -0.2140 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1108   -1.0925    1.6265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2791    1.1686   -0.2119 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1978    1.3340    0.3894 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7481   -0.3201    0.0615 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1445    0.2970   -0.2788 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2730   -0.6596   -0.2247 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5626    0.7398    0.1321 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1726    0.4295    0.4667 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9643    2.6302    0.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2793    2.1338    0.4742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7360   -1.3545   -0.4967 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7010   -1.1351    0.0139 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4486    2.2785    0.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7435    1.8673    0.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2815    1.5061   -1.7302 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2105    1.2183    1.9507 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6528    0.3539   -0.8632 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5953   -2.0460    0.4388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7198    0.1911    0.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5762   -0.8154   -1.7323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0111   -2.2105    0.9823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0038   -1.3154    0.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7858   -1.1607   -1.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4032    1.0373   -2.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3549    0.8565   -0.9102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4468    0.7414    1.5718 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2577   -1.3392   -1.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8973   -0.2277   -0.4766 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2872   -0.6722    0.9266 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9272    0.4745    1.7159 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2358   -1.8732    0.8781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6870   -0.4419    1.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0749    0.4139   -1.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8103    0.3334    1.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9523    0.3283    1.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6588    3.4845    0.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8476    2.9218   -0.9994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0300    3.1730    0.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2096    2.0535    1.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0370   -2.3735   -0.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7284   -1.3416   -1.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7613   -1.3493    1.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1000    2.8831   -0.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7345    2.5576    1.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3574    2.5822    0.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9192    2.0848   -0.9443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2779    1.5116   -2.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9078    2.5160   -1.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6921    0.8108   -2.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2835    0.3216    2.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201    1.1923    2.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2749    2.0846    2.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9162   -2.2403    1.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3960   -2.8536   -0.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5062   -1.3679   -1.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6935    0.1371   -2.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7987   -1.3826   -2.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0405   -1.9715    2.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3298   -3.2540    0.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2302   -1.5661   -1.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5829   -1.6940   -0.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2242   -2.9642   -0.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2508    0.8433   -2.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5193    0.6631   -2.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3514    2.1265   -2.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4309    0.6490   -0.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2495    1.9460   -0.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9264    0.4927   -1.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3279    1.8259    1.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5215    0.5272    1.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0692    0.2830    2.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6096   -2.3547   -1.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4394   -1.1436   -2.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7725    0.1731   -1.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2441    1.3254    1.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8478    0.8249    1.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1668    0.1569    2.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0839   -1.6932    0.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6378   -2.0793    1.8778 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7317   -2.7983    0.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322   -0.2968    1.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 65  1  0  0  0  0
  2 20  1  0  0  0  0
  2 31  1  0  0  0  0
  3 25  2  0  0  0  0
  4 32  1  0  0  0  0
  4 84  1  0  0  0  0
  5  6  1  1  0  0  0
  5 13  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  6  0  0  0
  6 12  1  0  0  0  0
  6 19  1  0  0  0  0
  7  5  1  6  0  0  0
  7 14  1  0  0  0  0
  7 35  1  0  0  0  0
  8 10  1  1  0  0  0
  8 36  1  0  0  0  0
  9  7  1  1  0  0  0
  9 21  1  0  0  0  0
  9 23  1  0  0  0  0
 10 16  1  0  0  0  0
 10 20  1  0  0  0  0
 10 37  1  1  0  0  0
 11  9  1  6  0  0  0
 11 17  1  0  0  0  0
 11 22  1  0  0  0  0
 11 38  1  0  0  0  0
 12 16  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 17  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 15  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15  8  1  6  0  0  0
 15 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 20 26  1  0  0  0  0
 20 27  1  6  0  0  0
 21 24  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 22 25  1  0  0  0  0
 22 28  1  0  0  0  0
 22 29  1  0  0  0  0
 23 58  1  0  0  0  0
 23 59  1  0  0  0  0
 23 60  1  0  0  0  0
 24 25  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 26 30  1  0  0  0  0
 26 63  1  0  0  0  0
 26 64  1  0  0  0  0
 27 66  1  0  0  0  0
 27 67  1  0  0  0  0
 27 68  1  0  0  0  0
 28 69  1  0  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
 29 72  1  0  0  0  0
 29 73  1  0  0  0  0
 29 74  1  0  0  0  0
 30 31  1  0  0  0  0
 30 75  1  0  0  0  0
 30 76  1  0  0  0  0
 31 32  1  0  0  0  0
 31 77  1  6  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 78  1  0  0  0  0
 33 79  1  0  0  0  0
 33 80  1  0  0  0  0
 34 81  1  0  0  0  0
 34 82  1  0  0  0  0
 34 83  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
14038588

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.68
15 0.28
2 -0.56
20 0.28
22 0.06
24 0.06
25 0.45
3 -0.57
31 0.28
32 0.28
4 -0.68
65 0.4
84 0.4

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 donor
3 22 28 29 hydrophobe
3 32 33 34 hydrophobe
5 2 20 26 30 31 rings
5 6 8 10 12 16 rings
6 5 6 7 8 14 15 rings
6 5 7 9 11 13 17 rings
6 9 11 21 22 24 25 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
34

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_CONFORMER_ID>
00D6363C00000001

>  <PUBCHEM_MMFF94_ENERGY>
179.1058

>  <PUBCHEM_FEATURE_SELFOVERLAP>
66.059

>  <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18059851784047111122
10670039 82 12324230642874647406
11135926 11 18187641359076126187
11488393 25 13552289443276288456
11578080 2 16198729445068149098
11646440 116 17703793621835371968
11719270 70 18413108351238827406
11963148 33 18408880733067020162
11991303 11 13334750049607751696
12166972 35 17603309267089772812
12236239 1 17894915139263896420
12422481 6 17846504737578041375
12516196 113 17632579352878363793
13402501 40 18412269436535101063
13782708 43 18187366540565105155
13811026 1 18342454846244248846
13862211 1 18409450288568106122
13914758 101 16371000767804015389
14251752 14 17894345558260804269
14251764 18 18408324410595022972
14347332 77 17385996239862539988
14840074 17 15123788496485338432
14849402 71 18129941316459414584
14856354 85 18041003960087787975
15131766 46 14547580662432518450
15183329 4 18186804672985724930
15849732 13 16774077371276347205
15927050 60 17695346271831830660
16728300 4 17971172761090292050
17349148 13 18334583408779097828
17857418 61 18335141989943709531
17980427 23 12247673894278883041
1979834 28 17489597753307706214
20028762 73 18201441406156147007
21033648 29 17060046009060057675
21130935 74 17846504703229488839
21267235 1 18342186565295866535
22122407 14 12751230458677172538
22149856 69 17987818344552075187
23522609 53 18119000007363295757
23559900 14 18339640139933405873
23569914 152 13266837545871814987
23569943 247 17967808297936381067
24771293 8 17917708020093550096
3004659 81 18334022696429850004
3178227 256 18340496633399334267
335352 9 18412547617662032677
3383291 50 18411420635302930635
3411729 13 17986948756031645904
350125 39 18411985775277553405
3680242 22 18409170978682635642
394071 54 15769774684938599464
4073 2 17897732195829289848
4093350 32 15841558448946488934
4098825 35 16950559956664585093
4112364 45 14404892669765252466
4258327 124 12319161979932361154
4340502 62 14764630811422069260
439807 62 18113902688831246619
5104073 3 18270969054256034545
59755656 215 18409167675530830159
59755656 520 15864075381926171163
6081469 158 18040430015223557951
6086070 43 18263624269844297773

>  <PUBCHEM_SHAPE_MULTIPOLES>
676.23
18.43
2.42
1.55
4.98
0.14
-0.11
-7.48
4.44
-0.79
0.17
1.03
0.16
-0.11

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1439.995

>  <PUBCHEM_SHAPE_VOLUME>
378.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 019 -(10E,12Z)-methyl octadeca-10,12-dienoate (398055)
 OpenBabel06192408123D

 55 54  0  0  0  0  0  0  0  0999 V2000
   -9.8564   -1.0178    0.2547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0337    0.7009   -1.0455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5039    0.1311    0.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8378    0.5856   -0.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3045    0.9421    0.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0377   -0.2261    0.4627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0390    0.4437    0.5960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3702    0.2089   -0.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1960    1.2969    0.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5472   -0.6252    0.3511 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2507   -0.2025   -0.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5944   -0.6745    0.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5186    0.7867    0.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0725   -1.0699   -0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7669    0.2243   -0.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8755   -0.2046   -0.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4976    0.3531   -0.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7473   -0.5659   -0.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681   -0.1323    0.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0911   -0.1938    0.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1753   -0.7605   -0.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5538    0.2030    1.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3469   -0.9276    0.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9970    1.6447    0.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7852    0.5098   -1.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2859    0.9089   -1.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4420    1.9934    0.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8689   -1.2874    0.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1009   -0.1359    1.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0256    0.4690    1.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827   -0.6033    0.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3092    0.1270   -1.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5477    1.2682    0.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0748    2.3337    0.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1730    1.3128   -1.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6172   -0.5309    1.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3824   -1.6786    0.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0772    0.8357   -0.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013   -0.1986   -1.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5288   -0.7087    1.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7908   -1.6993   -0.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6663    0.7898    1.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2114   -2.0943   -0.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0715   -1.1291    1.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5512    1.2574   -0.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8683    0.2232   -1.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3455    0.3573   -1.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6024   -0.5670   -1.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9203   -0.1356    1.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3591   -1.2111   -0.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8914    0.4800   -0.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0370   -0.1633    1.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4883    0.2533    0.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2090   -0.9029   -1.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8585   -1.4738    0.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 21  1  0  0  0  0
  2 16  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4  6  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  7  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  8  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 10  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 13  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 16  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 15  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 17  2  3  0  0  0
 13 42  1  0  0  0  0
 14 18  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 20  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 17 19  1  0  0  0  0
 17 47  1  0  0  0  0
 18 19  2  3  0  0  0
 18 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
398055

>  <PUBCHEM_CONFORMER_RMSD>
1.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
81
46
68
57
38
28
72
15
85
66
55
67
77
78
31
22
30
43
29
3
25
87
11
58
47
34
60
56
18
70
36
65
54
59
61
53
10
26
69
49
40
8
82
63
79
83
75
9
5
7
17
50
84
21
64
51
20
33
6
74
41
73
42
86
39
44
19
24
71
45
14
62
32
35
4
37
12
80
1
23
52
48
27
76
13
16

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.43
10 0.06
13 -0.29
14 0.14
16 0.66
17 -0.15
18 -0.29
19 -0.15
2 -0.57
21 0.28
42 0.15
47 0.15
48 0.15
49 0.15
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 20 hydrophobe
5 11 12 14 15 18 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
2

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
000612E700000002

>  <PUBCHEM_MMFF94_ENERGY>
5.0842

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
106641 1 14764628607787165832
10883706 142 9511458922555138313
11638347 137 14549024260352872772
12498461 61 16845286186363848935
14251764 46 18410575088963327462
14251920 1 18410856555344828771
14251920 17 18341050801273996992
14344974 52 15719682046877360700
14428016 86 10881399829276976616
15247644 1 18130791156842263838
15510794 2 18334579078914097507
155225 1 11097855194099872335
15690457 1 17847059978276214447
16728433 110 18131348627108024304
232437 2 18201720652350051518
23528940 14 15984813892988783159
23581129 1 18409449189051203586
246663 6 18342741814678881025
33684 2 15647054863678760168
59521099 67 18114185267852800572
59521270 166 18333729093019350869
67123 10 18410856560257084980
9663363 56 18409446990935445840

>  <PUBCHEM_SHAPE_MULTIPOLES>
420.43
50.72
1.01
0.76
8.46
0.04
-0.02
-15.43
-5.16
-0.18
0.01
-0.22
0.03
0.38

>  <PUBCHEM_SHAPE_SELFOVERLAP>
776.162

>  <PUBCHEM_SHAPE_VOLUME>
264.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 018-(1,2 benzenedicarboxylic acid dibutyl ester (3026)
 OpenBabel06192408123D

 42 42  0  0  0  0  0  0  0  0999 V2000
    0.2543   -1.3257    0.9179 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2442    1.3244   -0.9152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1816    0.3910    2.3883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1826   -0.3919   -2.3887 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1854   -2.7400    0.8527 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1843    2.7410   -0.8570 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4625   -2.4224   -0.6140 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4621    2.4249    0.6099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4968   -1.5804    1.5585 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4956    1.5808   -1.5614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7577   -0.1464    0.6819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7581    0.1466   -0.6820 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1887   -3.5660   -1.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1885    3.5692    1.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4889   -0.3086    1.4356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5133    0.3055   -1.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9656   -0.2931    1.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9664    0.2925   -1.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1739   -0.1471    0.6822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1742    0.1458   -0.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1228   -2.9728    1.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5456   -3.6293    0.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1214    2.9735   -1.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5440    3.6298   -0.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0723   -1.5148   -0.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5252   -2.2309   -1.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0721    1.5174    0.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5250    2.2336    1.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3201   -1.8455    2.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1267   -0.6847    1.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3134    1.8431   -2.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1211    0.6824   -1.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5926   -4.4836   -1.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3778   -3.3167   -2.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1518   -3.7660   -0.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5921    4.4867    1.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3780    3.3209    2.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1514    3.7690    0.8177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9789   -0.5228    2.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9811    0.5219   -2.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1143   -0.2616    1.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1150    0.2597   -1.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 15  1  0  0  0  0
  2 10  1  0  0  0  0
  2 16  1  0  0  0  0
  3 15  2  0  0  0  0
  4 16  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 13  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 14  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 17  2  0  0  0  0
 12 16  1  0  0  0  0
 12 18  2  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 17 19  1  0  0  0  0
 17 39  1  0  0  0  0
 18 20  1  0  0  0  0
 18 40  1  0  0  0  0
 19 20  2  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3026

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
15
49
36
27
43
14
16
39
59
57
26
11
60
58
25
32
50
23
3
51
13
2
30
9
66
54
19
70
42
38
63
22
24
45
29
41
64
6
61
67
44
68
31
53
46
48
10
40
47
17
28
35
69
56
62
20
21
34
52
12
37
33
5
8
55
18
65
7

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.43
10 0.28
11 0.09
12 0.09
15 0.63
16 0.63
17 -0.15
18 -0.15
19 -0.15
2 -0.43
20 -0.15
3 -0.57
39 0.15
4 -0.57
40 0.15
41 0.15
42 0.15
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 13 hydrophobe
1 14 hydrophobe
1 3 acceptor
1 4 acceptor
6 11 12 17 18 19 20 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00000BD200000001

>  <PUBCHEM_MMFF94_ENERGY>
39.0205

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

>  <PUBCHEM_SHAPE_FINGERPRINT>
12788726 201 17327174347603291006
1813 80 18057047895572372918
22182313 1 17313101973806230315
23419403 2 17606088772291691054
23526113 38 17678203575220259198
23557571 272 17612293170542497010
23559900 14 17603876623357841117
2748010 2 16950280707166598999
394222 165 17703522089338725244
4663303 62 18187082853943851139
7364860 26 18187082854065176941
81228 2 17398942778725757096
84936 31 18339912792529864562

>  <PUBCHEM_SHAPE_MULTIPOLES>
388.11
6.2
3.8
2.16
4.55
0.01
0
0
0.01
-7.98
0
-0.17
0
1.16

>  <PUBCHEM_SHAPE_SELFOVERLAP>
781.275

>  <PUBCHEM_SHAPE_VOLUME>
227.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 017-(+)-Ledene (10910653)
 OpenBabel06192408123D

 39 41  0  0  1  0  0  0  0  0999 V2000
   -0.9028   -0.0723    0.5617 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2418    0.4588    0.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1596    1.4116    0.5533 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0825   -0.6111   -0.4398 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4380    2.2605   -0.4479 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1878   -2.1505   -0.4726 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5079   -0.1564   -0.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3848    0.2625    1.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6500    0.3844   -1.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0581    2.3776   -0.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3557   -2.4587    0.4560 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3673   -1.3744    0.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9242    1.1253   -0.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0757   -2.9256   -0.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3691    1.4683    0.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8066   -0.5291    1.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2499    1.9047    1.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1422   -0.3045   -1.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8798    3.2645   -0.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5430    1.9259   -1.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4849   -2.4460   -1.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0774    0.3225    2.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1530    1.0264    0.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8438   -0.7205    0.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8658    0.4988   -2.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1302   -0.5801   -1.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3918    1.1636   -1.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1551    2.9161    0.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4980    3.0276   -0.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7636   -3.4611    0.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0563   -2.3824    1.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9141   -1.6407   -0.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0753   -1.2449    0.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4003   -2.7532    0.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8949   -2.6511   -0.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9013   -4.0014   -0.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4607    1.8910    1.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7319    2.2097   -0.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0451    0.6124    0.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  1  0  0  0
  4  1  1  1  0  0  0
  4  7  1  0  0  0  0
  4 18  1  0  0  0  0
  5 10  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  4  1  1  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  6 21  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 13  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10910653

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.19
10 0.14
12 0.14
13 -0.28
15 0.14
16 0.1
17 0.1
2 -0.19
3 -0.19
4 0.23
5 0.09
7 -0.28
8 0.09
9 0.09

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
3 2 8 9 hydrophobe
5 4 6 7 11 12 rings
7 1 3 4 5 7 10 13 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00A67BBD00000001

>  <PUBCHEM_MMFF94_ENERGY>
37.9757

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.255

>  <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 17258235479458149749
10967382 1 18410576192796302810
11471102 22 18264225624656529027
11578080 2 12902664077931018295
11680611 10 17756119521893116920
11680986 33 18338807796281897906
12696612 119 18052829047944290731
13132413 78 15888853236934818095
13140716 1 18123187067905602272
13172582 1 18337955696107902048
14614273 12 18046332291433995279
14817 1 11324517553455433941
15219456 202 18187928335605100261
15309172 13 18410580620918511425
15775835 57 18131073744299171960
16945 1 18410290345580158868
193761 8 17546449332950184776
19868273 325 17545606651797633822
20510252 161 17694501850959133400
20645476 183 17606418793495050444
20645477 70 18337951182756325639
21061003 4 18050302370529811571
2334 1 18194681699152400038
23388829 49 18125423238042730926
23419403 2 15947323603036981646
23559900 14 13586645466799036631
2748010 2 18264767649624482756
2897 32 17689153830327150900
353137 74 17472406029375502671
5084963 1 17915728791361784354
528862 383 18409449176213800665
7364860 26 18198628743916433026
77492 1 17703784782887738829
81228 2 17473262557686907864
8272917 22 18269849631708317889

>  <PUBCHEM_SHAPE_MULTIPOLES>
308.69
4.15
3.16
0.91
0.44
1.34
-0.06
-1.18
0.55
-0.96
-0.14
0.57
-0.05
-0.09

>  <PUBCHEM_SHAPE_SELFOVERLAP>
646.914

>  <PUBCHEM_SHAPE_VOLUME>
174.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 016-(+)-epicatechin (182232)
 OpenBabel06192408123D

 35 37  0  0  1  0  0  0  0  0999 V2000
    0.4549   -0.7564   -0.1122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0194    1.3181    1.8285 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3337    2.1447   -0.0041 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8207   -2.5783   -0.3163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1192    0.8216   -1.5251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8044   -0.9645    0.4908 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0531    1.6128    0.4328 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3709    0.3867   -0.3866 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4883    1.9919    0.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3596    0.7698   -0.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8040   -0.5126   -0.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8267    0.0278   -0.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7536    0.9117   -0.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6311   -1.6360   -0.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8192    0.5945   -0.9521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1684   -0.8691    0.8571 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5778   -0.2103   -0.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0166   -1.4836   -0.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1573    0.2637   -0.7384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5067   -1.1995    1.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5012   -0.6331    0.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6142    2.4622    0.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2559    0.6047   -1.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8781    2.6666    0.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4972    2.5092   -0.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1954   -2.6308   -0.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5497    1.2950   -1.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2293    2.1243    2.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4125   -1.3161    1.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6576   -0.0842   -0.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7684   -1.8975    1.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6790    2.8424   -0.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7491   -2.2885   -0.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6970    1.4153   -2.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3541   -0.4815   -0.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2  7  1  0  0  0  0
  2 28  1  0  0  0  0
  3 13  1  0  0  0  0
  3 32  1  0  0  0  0
  4 18  1  0  0  0  0
  4 33  1  0  0  0  0
  5 19  1  0  0  0  0
  5 34  1  0  0  0  0
  6 21  1  0  0  0  0
  6 35  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  8 12  1  0  0  0  0
  8 23  1  6  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  2  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 26  1  0  0  0  0
 15 19  1  0  0  0  0
 15 27  1  0  0  0  0
 16 20  2  0  0  0  0
 16 29  1  0  0  0  0
 17 18  2  0  0  0  0
 17 30  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
182232

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
7
6
3
8
9
5
4
10
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.36
10 -0.14
11 0.08
12 -0.14
13 0.08
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.08
19 0.08
2 -0.68
20 -0.15
21 0.08
26 0.15
27 0.15
28 0.4
29 0.15
3 -0.53
30 0.15
31 0.15
32 0.45
33 0.45
34 0.45
35 0.45
4 -0.53
5 -0.53
6 -0.53
7 0.28
8 0.42
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 donor
1 4 donor
1 5 donor
1 6 donor
6 1 7 8 9 10 11 rings
6 10 11 13 14 17 18 rings
6 12 15 16 19 20 21 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
90

>  <PUBCHEM_CONFORMER_ID>
0002C7D800000002

>  <PUBCHEM_MMFF94_ENERGY>
60.5497

>  <PUBCHEM_FEATURE_SELFOVERLAP>
50.784

>  <PUBCHEM_SHAPE_FINGERPRINT>
10835480 77 18335413586570252685
11471102 20 18412824707334682972
11796584 16 17895189978701076218
12236239 1 17060345145269141523
12403259 415 18113052727772321861
12596602 18 16200424801571841906
12916748 109 16950284031307768921
13073987 5 18342463646974935145
13134695 92 18060134370867061193
13140716 1 17840300352962197944
13533116 47 18273217512300144571
13544592 145 18113901545968915083
13544653 18 18272089374741649276
13760787 5 18131632287700316285
13955234 65 18342734157163753360
14341114 176 18408611374656092857
14386348 63 18261112993142908875
14573314 32 18114179735511675573
14866123 147 17690845557852374704
15188451 53 15122926479611625813
15196674 1 18410576167132156469
15219456 202 18333730247315857965
15375358 24 18260545649327102539
15375462 189 17917711331233402920
15788980 27 18411414016593861671
15961568 22 16805890718419937036
17349148 13 16630527366789912725
17844677 252 18408610244768750173
17980427 23 13686004428595960609
1813 80 17846232024524765236
18186145 218 17821728308118883208
18222031 100 16343698841719401972
193927 3 18201166434149805670
200 152 18202282476626376459
20645477 70 18412546500722797550
21033648 29 18334845152481326489
21033650 10 16371290991967043124
21065201 7 17385439925443517963
21267235 1 18342185440558052718
21279426 13 18263078829955369741
221357 26 18408598159216004477
221490 88 18262808491623272018
2215653 11 18335132077744837591
22393880 68 17967529043309996891
23175994 123 18411985758598753089
23402539 116 12607402183364806665
23557571 272 17603581949894037813
23559900 14 18259982656798502598
239999 70 18261111877058222802
26918003 58 18408601453049589074
2871803 45 18334576798513400650
3004659 81 17968377858266293946
312423 11 18130241354378898272
314194 84 18131066043554822047
33824 294 18410011057390408082
345986 75 17703227304659557682
34797466 226 17168437042041701167
4214541 1 18260829280889137765
46194498 28 17750237065991613813
465052 167 18272940422554004726
4990 188 17822007618511288961
5104073 3 18341048527780135304
5281201 14 18113339721233602757
5283173 99 18187921716839204749
542803 24 16988850501036967793
633830 44 16081372981103387501
9709674 26 18115312301123735715

>  <PUBCHEM_SHAPE_MULTIPOLES>
396.95
11.38
2
1.01
5.2
0.08
0.13
3.26
-1.59
-2.45
0.12
0.98
-0.17
1.17

>  <PUBCHEM_SHAPE_SELFOVERLAP>
876.504

>  <PUBCHEM_SHAPE_VOLUME>
211.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 015-(+)-Catechin gallate (5276454)
 OpenBabel06192408123D

 50 53  0  0  1  0  0  0  0  0999 V2000
    2.8862    0.9279   -0.1793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5328   -0.4573    0.1012 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3129   -3.8957   -0.0928 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1572   -1.1042   -0.3522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9776    4.8445   -1.6884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7136   -2.2752    1.5020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8918    5.7656    0.9329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1843    0.9364   -0.6394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3731   -3.8100   -0.0320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6254   -1.4279   -0.6852 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8601   -0.3627    0.3807 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4749    0.7974   -0.4148 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5327   -1.6695   -0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0202   -1.5078   -0.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6032   -0.2385   -0.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8398    2.1283   -0.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8448   -2.6405   -0.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9927   -0.1043   -0.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2140    2.8860   -1.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8851    2.5879    1.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2309   -2.5051   -0.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8048   -1.2372   -0.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1996   -1.4622    0.7311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3694    4.1095   -0.7157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3019    3.8116    1.5860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3255    4.5725    0.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6362   -1.4534    0.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3293   -2.6465    0.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2342   -0.2520    0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5837   -0.2433   -0.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6788   -2.6380   -0.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3060   -1.4364   -0.3415 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0091   -0.2068    1.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3293    0.6205   -1.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1529   -2.0078   -1.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3307   -2.4650    0.6900 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4364    0.8875   -0.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1787    2.5263   -2.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3787    2.0154    2.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8709   -3.3840   -0.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3454    4.1614    2.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0325   -4.5492   -0.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3800   -0.1579   -0.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8382   -3.5821    0.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6853    0.6854    0.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9109    4.3686   -2.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7645    5.9217    1.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5320    1.6545   -0.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7780   -4.5357    0.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9587   -2.3413   -0.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 15  1  0  0  0  0
  2 11  1  0  0  0  0
  2 23  1  0  0  0  0
  3 17  1  0  0  0  0
  3 42  1  0  0  0  0
  4 22  1  0  0  0  0
  4 43  1  0  0  0  0
  5 24  1  0  0  0  0
  5 46  1  0  0  0  0
  6 23  2  0  0  0  0
  7 26  1  0  0  0  0
  7 47  1  0  0  0  0
  8 30  1  0  0  0  0
  8 48  1  0  0  0  0
  9 31  1  0  0  0  0
  9 49  1  0  0  0  0
 10 32  1  0  0  0  0
 10 50  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 12 16  1  0  0  0  0
 12 34  1  6  0  0  0
 13 14  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  2  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 37  1  0  0  0  0
 19 24  1  0  0  0  0
 19 38  1  0  0  0  0
 20 25  2  0  0  0  0
 20 39  1  0  0  0  0
 21 22  2  0  0  0  0
 21 40  1  0  0  0  0
 23 27  1  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
 25 41  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 31  1  0  0  0  0
 28 44  1  0  0  0  0
 29 30  2  0  0  0  0
 29 45  1  0  0  0  0
 30 32  1  0  0  0  0
 31 32  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5276454

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
82
75
63
79
7
78
80
91
94
93
45
88
27
23
19
98
85
12
55
59
44
47
22
61
77
40
86
92
64
31
51
17
96
74
28
58
20
95
11
97
48
34
70
46
87
37
32
33
66
9
50
56
81
39
76
4
8
90
26
84
52
73
10
18
36
65
30
35
72
67
1
38
89
83
13
41
21
53
15
49
60
71
16
54
6
3
29
5
24
42
68
62
57
14
43
25
69

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
46
1 -0.36
10 -0.53
11 0.28
12 0.42
13 0.14
14 -0.14
15 0.08
16 -0.14
17 0.08
18 -0.15
19 -0.15
2 -0.43
20 -0.15
21 -0.15
22 0.08
23 0.63
24 0.08
25 -0.15
26 0.08
27 0.09
28 -0.15
29 -0.15
3 -0.53
30 0.08
31 0.08
32 0.08
37 0.15
38 0.15
39 0.15
4 -0.53
40 0.15
41 0.15
42 0.45
43 0.45
44 0.15
45 0.15
46 0.45
47 0.45
48 0.45
49 0.45
5 -0.53
50 0.45
6 -0.57
7 -0.53
8 -0.53
9 -0.53

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 10 donor
1 3 donor
1 4 donor
1 5 donor
1 6 acceptor
1 7 donor
1 8 donor
1 9 donor
6 1 11 12 13 14 15 rings
6 14 15 17 18 21 22 rings
6 16 19 20 24 25 26 rings
6 27 28 29 30 31 32 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
32

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
998

>  <PUBCHEM_CONFORMER_ID>
0050832600000002

>  <PUBCHEM_MMFF94_ENERGY>
96.5056

>  <PUBCHEM_FEATURE_SELFOVERLAP>
66.019

>  <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18123191196208177262
10930396 42 18193811930448255250
11045515 52 18409452470559205329
11093857 51 17321553025893149573
11386260 185 18265033904128153551
11720765 8 18270115850529274441
12160290 23 17761813613482815760
12342043 65 17316786552977199691
12516196 113 18412825802520149626
12788726 201 18262515880139183250
13590594 115 18410865352065897929
13631057 29 18411140191634270036
13692114 37 17692792810257254441
138480 1 14952093819804707537
14028597 1 17677036950940081162
140371 6 18261970574159300718
14068700 675 18334860511447621876
14114211 80 16606346082918846065
14681490 219 18336543824314617851
14790565 3 17186160864449471241
14866123 147 17762902061042936651
15131766 46 15695994190761062794
15183329 4 18334574637823708091
15351339 4 18042954394756960147
15420108 30 17259602168692281608
15890870 6 18120933898862987013
15927050 60 17545045905632537842
16087824 20 18266743481385399921
16988056 13 18265605671006465253
17492 89 18122343755704692263
17980427 23 17560536057145338699
18335252 114 18410281503381641975
18681886 176 18341888649143090866
20238998 120 18412824702749922744
20642791 13 18264775359702591726
21049683 271 18263652934018006052
21133410 127 17536861541008954205
21478907 32 18337955576070162370
21641784 216 18189075139381582540
221357 26 18335696157280198655
23558518 356 18046359535060536354
23559900 14 18194395817861153187
23929065 36 18266159653442348992
249057 3 18412824699372788343
255183 313 17909007416736726481
283562 15 18263647277672833650
3004659 81 18113337518611984510
3103668 31 18116429250646184453
3383291 50 16249693535741073770
4015057 19 18264208187538343139
4046055 25 18335703806326685974
4408954 87 17268944306813719913
4409770 3 18119525436534569013
44317340 157 18123745629299395319
463206 1 18337675333839645966
5969126 39 18340763759254429214
6004065 56 18267017443757265866
653340 110 18195523701979362306
9962374 69 18125154086156478327
9981440 41 17186151518974909433

>  <PUBCHEM_SHAPE_MULTIPOLES>
599.85
12.74
6.84
1.02
0.76
10.5
-0.11
-16.52
2.91
2.26
-0.53
0.22
0.97
0.54

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1336.395

>  <PUBCHEM_SHAPE_VOLUME>
316.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 014-(+)-4-Carene (530422)
 OpenBabel06192408123D

 26 27  0  0  1  0  0  0  0  0999 V2000
    1.6162   -0.1721   -0.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5584   -0.5988    0.8496 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8276    0.8689    0.6001 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7253   -1.2013    0.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4076   -0.3347   -1.6071 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0373   -0.3672    0.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2422    1.6112   -0.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8992   -0.1973    0.3576 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5018    1.1597   -0.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0786   -0.7684   -0.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8597   -1.0047    1.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3220    1.4207    1.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9871   -2.0472    0.9937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5984   -1.6410   -0.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0634    0.3488   -2.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6641   -1.3554   -1.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3898   -0.1411   -1.9560 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3800   -1.3734    0.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6879    0.3573   -0.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1805   -0.2447    1.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0011    2.5932   -0.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2279   -0.0509    1.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2570    1.7902   -0.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8247   -0.9078   -1.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3827   -1.7390   -0.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9456   -0.1003   -0.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  1  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  1  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  2  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  1  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
530422

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
6
4
5
2
8
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.19
11 0.1
12 0.1
2 -0.19
21 0.15
23 0.15
3 -0.06
4 0.09
5 0.09
6 0.09
7 -0.19
8 0.14
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
3 1 5 6 hydrophobe
7 1 2 3 4 7 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
000817F600000001

>  <PUBCHEM_MMFF94_ENERGY>
25.0036

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 11184649349285090144
12716758 59 18124321497532630606
12897270 3 18334292067645388127
137420 1 13221425649801754072
16945 1 18259993668815094274
18185500 45 18041277664729746769
20653085 51 14996577212627068614
21040471 1 17904481801006249441
23402539 116 18341317942456789359
23552423 10 17969787362883901082
2748010 2 17974853079362109851
29004967 10 16917069923604492538
369184 2 18339922619573124536
5084963 1 18411133649497186649

>  <PUBCHEM_SHAPE_MULTIPOLES>
205.8
3.69
1.36
1.04
0.4
0.39
0.33
-1
0.34
0.41
-0.04
-0.36
-0.13
0.04

>  <PUBCHEM_SHAPE_SELFOVERLAP>
422.098

>  <PUBCHEM_SHAPE_VOLUME>
120.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 013- (-)-β-pinene (440967)
 OpenBabel06192408123D

 26 27  0  0  1  0  0  0  0  0999 V2000
   -1.1188    0.3259   -0.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7960   -1.1903    0.0178 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0232    0.5574    0.8728 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4594   -0.8001    1.4902 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4211   -1.6347   -0.8102 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3712    0.4529    0.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6974   -0.8920   -0.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7821    0.8484   -1.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5194    0.8037    0.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1628    1.5288    0.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6495   -1.8655   -0.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0959    1.4229    1.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2954   -1.4106    1.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3204   -0.7246    2.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2375   -1.5257   -1.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5841   -2.7092   -0.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3890   -0.8092   -1.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2059   -1.4891    0.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2127    0.6350   -1.9546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4911    0.4490   -2.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8792    1.9414   -1.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5748    1.8982    0.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2448    0.4280   -0.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8601    0.4714    1.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8676    2.4844    0.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1288    1.4746   -0.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  6  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  1  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
440967

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
10 -0.3
25 0.15
26 0.15
3 0.12
6 -0.25
7 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
3 1 8 9 hydrophobe
7 1 2 3 4 5 6 7 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0006BA8700000001

>  <PUBCHEM_MMFF94_ENERGY>
38.3096

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 10363399877903759779
13024252 1 15359632718208809232
137420 1 8885986829500136751
15557651 10 17823988826721395789
16945 1 18269280058176750307
21040471 1 18200868586414559272
23211744 41 18114170913406425053
241688 4 17190674377072078338
29004967 10 17984703311861599179
369184 2 16445572000253118080
5084963 1 17677338186317280893
528886 8 18130216069331335936
68250623 7 18335126626930529707

>  <PUBCHEM_SHAPE_MULTIPOLES>
205.8
2.48
1.6
1.25
0.08
0.23
-0.04
-1.02
0
-0.41
-0.19
0.24
0.04
0.31

>  <PUBCHEM_SHAPE_SELFOVERLAP>
430.464

>  <PUBCHEM_SHAPE_VOLUME>
119.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 012-(-)-Epigallocatechin-3-Gallate (65064)
 OpenBabel06192408123D

 51 54  0  0  1  0  0  0  0  0999 V2000
   -1.1184   -1.7626   -0.6440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1331    0.4824    0.8673 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5210   -3.2952    2.1631 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0819   -4.8223   -2.3220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5970    2.1428   -2.5003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2428    0.6618    1.2071 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7423    1.2802    2.8412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9394    2.2703   -1.0264 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5656    0.8907   -2.3327 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1702    4.4957    0.7611 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8869    3.2061   -1.5821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8111   -0.5999    1.5066 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7869   -1.2628    0.5255 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2157   -1.6291    1.9748 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6953   -2.4762    0.8270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8983   -0.3172    0.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0089   -2.5017   -0.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8382   -3.2722    0.9823 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4826   -3.2792   -1.4536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0753   -0.2578    0.8538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7405    0.4901   -1.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3018   -4.0589   -0.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6266   -4.0590   -1.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7801    1.1393    1.6286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7624    1.3591   -1.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0972    0.6112    0.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9408    1.4198   -0.6542 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8678    1.6861    0.7788 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5086    2.8414    1.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2042    1.0223   -0.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2259    1.5363   -1.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5302    3.3556    0.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8890    2.7029   -0.8011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3595   -0.2005    2.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2604   -2.1304    1.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2664   -2.3024    2.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0724   -1.1732    2.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0490   -3.2780   -2.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1947   -0.8867    1.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8217    0.4570   -1.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1908   -4.6736    0.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2793   -3.8988    2.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4943   -4.7015   -3.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2258    3.3506    2.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7038    0.1087   -0.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7224    1.9664   -2.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1727    0.0348    1.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6542    2.7476   -1.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0026    0.1041   -2.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7900    4.8064    1.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2279    4.0146   -1.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 17  1  0  0  0  0
  2 12  1  0  0  0  0
  2 24  1  0  0  0  0
  3 18  1  0  0  0  0
  3 42  1  0  0  0  0
  4 23  1  0  0  0  0
  4 43  1  0  0  0  0
  5 25  1  0  0  0  0
  5 46  1  0  0  0  0
  6 26  1  0  0  0  0
  6 47  1  0  0  0  0
  7 24  2  0  0  0  0
  8 27  1  0  0  0  0
  8 48  1  0  0  0  0
  9 31  1  0  0  0  0
  9 49  1  0  0  0  0
 10 32  1  0  0  0  0
 10 50  1  0  0  0  0
 11 33  1  0  0  0  0
 11 51  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 12 34  1  0  0  0  0
 13 16  1  0  0  0  0
 13 35  1  1  0  0  0
 14 15  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 17 19  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 38  1  0  0  0  0
 20 26  1  0  0  0  0
 20 39  1  0  0  0  0
 21 25  2  0  0  0  0
 21 40  1  0  0  0  0
 22 23  2  0  0  0  0
 22 41  1  0  0  0  0
 24 28  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  2  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 32  1  0  0  0  0
 29 44  1  0  0  0  0
 30 31  2  0  0  0  0
 30 45  1  0  0  0  0
 31 33  1  0  0  0  0
 32 33  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
65064

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
12
24
28
22
38
23
41
37
36
40
4
43
8
33
20
42
9
39
30
10
7
15
35
31
34
19
16
27
6
21
2
17
3
32
25
5
29
18
14
11
26

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
47
1 -0.36
10 -0.53
11 -0.53
12 0.28
13 0.42
14 0.14
15 -0.14
16 -0.14
17 0.08
18 0.08
19 -0.15
2 -0.43
20 -0.15
21 -0.15
22 -0.15
23 0.08
24 0.63
25 0.08
26 0.08
27 0.08
28 0.09
29 -0.15
3 -0.53
30 -0.15
31 0.08
32 0.08
33 0.08
38 0.15
39 0.15
4 -0.53
40 0.15
41 0.15
42 0.45
43 0.45
44 0.15
45 0.15
46 0.45
47 0.45
48 0.45
49 0.45
5 -0.53
50 0.45
51 0.45
6 -0.53
7 -0.57
8 -0.53
9 -0.53

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 1 acceptor
1 10 donor
1 11 donor
1 3 donor
1 4 donor
1 5 donor
1 6 donor
1 7 acceptor
1 8 donor
1 9 donor
6 1 12 13 14 15 17 rings
6 15 17 18 19 22 23 rings
6 16 20 21 25 26 27 rings
6 28 29 30 31 32 33 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
33

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1000

>  <PUBCHEM_CONFORMER_ID>
0000FE2800000001

>  <PUBCHEM_MMFF94_ENERGY>
98.4273

>  <PUBCHEM_FEATURE_SELFOVERLAP>
71.101

>  <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18339375174710455457
10305334 12 17195961211605010584
10369192 42 18188782772056780285
10675989 125 18272381875142814456
10721379 63 18266187140410051698
107951 10 17970922274022559906
11477941 20 17335086472512560622
11488393 25 18263650575796019993
11578080 2 17680185990680413739
11607047 403 17749965478225050571
12160290 23 17545853367852152675
12422481 6 17756383203025880328
12741549 16 17692506950298016865
12788726 201 9868708929453656333
133893 2 18265349312591820009
13681431 1 18125714582854580243
140371 6 18198346143542922395
151778 21 18410005546520261713
15210252 30 17615686232996408911
15463212 79 17830436638159283792
16988056 13 17833529224992468085
17899979 19 18187652337434508666
1813 80 17840862971971177995
18785283 64 18338228276560744723
20600515 1 17542212472245620354
21033648 29 18196659720481761096
21304303 282 17623254545451255438
21365058 113 17983022141840671895
21641784 216 17624148100681650630
21756936 100 17315068003127893776
21857420 4 17472963017956762724
21927370 108 17620216246589241290
23419403 2 17613772185264322043
23559900 14 18118673328398015683
24893989 43 15524525085779519924
25019877 29 17838070543201746239
26353 1 17765145073295297574
3298306 158 18409173233482222530
3411729 13 18333733498811751593
376196 1 18261673769826937736
4394409 98 18339375123671936974
44802255 64 17827665822045132460
46194498 28 18264763269300900239
5081480 168 18046344128880983853
5219985 13 18190743226705552005
5252454 2 18340763840700636481
5265222 85 18044678609604845036
6823239 73 17460314352824850733

>  <PUBCHEM_SHAPE_MULTIPOLES>
614.56
9.83
6.2
2.24
13.03
4.37
-0.06
-11.73
-2.72
-9.57
-1.71
-0.69
0.27
1.01

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1370.679

>  <PUBCHEM_SHAPE_VOLUME>
324

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 011-(-)-Epigallocatechin (72277)
 OpenBabel06192408123D

 36 38  0  0  1  0  0  0  0  0999 V2000
    0.6122    0.6442   -0.2985 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1483   -1.0908    1.9530 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5847   -2.0400    0.4003 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9158    2.5779   -0.6985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7855    2.1361    1.5101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8538   -1.3772   -1.5644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6722    0.6853    0.0928 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2761   -1.6133    0.6300 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1638   -0.5610   -0.3964 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7347   -1.9899    0.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5657   -0.7701    0.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6382   -0.2272   -0.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9689    0.4548   -0.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9640   -0.8595    0.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7583    1.5805   -0.4899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5834   -0.9602   -0.9814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0447    0.8123    0.5695 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7510    0.2623   -0.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1481    1.4824   -0.4469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4002    1.1195    0.6892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9388   -0.6528   -0.8617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3471    0.3869   -0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3426   -2.5168    0.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0064   -0.9518   -1.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7966   -2.6614   -0.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1332   -2.5091    1.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2835    2.5305   -0.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2638   -1.7722   -1.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3151    1.3831    1.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7985   -1.0647    2.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8358    0.1933   -0.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5480   -1.9091    0.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3341    3.3345   -0.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9968    2.5285    1.9221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3895   -2.0535   -2.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7647    1.4300    0.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2  8  1  0  0  0  0
  2 30  1  0  0  0  0
  3 14  1  0  0  0  0
  3 32  1  0  0  0  0
  4 19  1  0  0  0  0
  4 33  1  0  0  0  0
  5 20  1  0  0  0  0
  5 34  1  0  0  0  0
  6 21  1  0  0  0  0
  6 35  1  0  0  0  0
  7 22  1  0  0  0  0
  7 36  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  9 12  1  0  0  0  0
  9 24  1  6  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 15  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 27  1  0  0  0  0
 16 21  1  0  0  0  0
 16 28  1  0  0  0  0
 17 20  2  0  0  0  0
 17 29  1  0  0  0  0
 18 19  2  0  0  0  0
 18 31  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
72277

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2
5

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.36
10 0.14
11 -0.14
12 -0.14
13 0.08
14 0.08
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.08
2 -0.68
20 0.08
21 0.08
22 0.08
27 0.15
28 0.15
29 0.15
3 -0.53
30 0.4
31 0.15
32 0.45
33 0.45
34 0.45
35 0.45
36 0.45
4 -0.53
5 -0.53
6 -0.53
7 -0.53
8 0.28
9 0.42

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 donor
1 4 donor
1 5 donor
1 6 donor
1 7 donor
6 1 8 9 10 11 13 rings
6 11 13 14 15 18 19 rings
6 12 16 17 20 21 22 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
22

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
99

>  <PUBCHEM_CONFORMER_ID>
00011A5500000001

>  <PUBCHEM_MMFF94_ENERGY>
62.15

>  <PUBCHEM_FEATURE_SELFOVERLAP>
55.865

>  <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17758111506688904970
10595046 47 18343300400581578405
10912923 1 18343301470023121209
11471102 20 18260546719359586654
12107183 9 17766001597095308283
12236239 1 18412544293436265111
12403259 415 17313098631456472287
12616971 3 18411136905346160423
13140716 1 18113902689058087170
13167823 11 18343018882671285415
13583140 156 15213293179297150660
13631057 29 18120651594456226759
14528608 73 18411982498523306020
14739800 52 17916851543812253256
15196674 1 18408604785627764575
15342168 16 17968385666152763884
15848702 151 18268430144379050390
17834072 33 18413105065435228527
18186145 218 17967813838580958470
200 152 18412821404620922439
20300324 65 18131070471966414189
204376 136 17749111127150308314
20612939 158 18334575733292744862
20645477 70 18334289856048876518
21033648 144 18114459045735380318
21033648 29 16660355974415693741
21033650 10 17630355024002934512
21065198 48 18342176665364737101
21267235 1 18340775857760667791
21709351 56 18337105649197214830
22079108 93 17967821569632744507
23402539 116 18059849571843535253
23402655 69 18339922714173285430
23557571 272 16845294890996084017
23559900 14 17058660555742545062
29717793 49 18201996599413734991
335352 9 18334297587696449550
34797466 226 16200151040451275576
4340502 62 17749118773009591331
474 4 18260833730132520812
5104073 3 18407760352112902074
573450 72 18131347479865874571
6034566 193 17100048651898534940
633830 44 18335425638295457518
67856867 119 18343011233793441128
7495541 125 17131824404348459339
8272917 22 18410858737758259006
9981440 41 17475222978425094904

>  <PUBCHEM_SHAPE_MULTIPOLES>
411.66
11.52
2.11
1.11
2.72
0.34
-0.2
3.03
1.67
-1.69
-0.19
0.93
-0.1
-2.05

>  <PUBCHEM_SHAPE_SELFOVERLAP>
910.565

>  <PUBCHEM_SHAPE_VOLUME>
219.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 010-(-)-Epicatechin-3-Gallate (107905)
 OpenBabel06192408123D

 50 53  0  0  1  0  0  0  0  0999 V2000
   -1.4133   -1.6739   -0.5726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2736    0.5108    0.9183 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2462   -3.3954    2.0954 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5821   -4.8636   -2.3818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7707    2.3588   -2.3133 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7055    1.2511    2.8657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0581    2.5757   -0.7490 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3323    0.7680   -2.4011 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2054    4.3210    0.6897 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7837    3.0156   -1.6836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9784   -0.5444    1.5737 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0171   -1.1537    0.6228 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0153   -1.6236    1.9989 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4152   -2.4823    0.8294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3134   -2.4661   -0.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0974   -0.1546    0.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5248   -3.3313    0.9393 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0869   -3.2558   -1.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9408    0.6547   -0.8720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2442   -0.0468    1.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9148   -4.1297   -0.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1985   -4.0886   -1.3307 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6948    1.1186    1.6517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9334    1.5737   -1.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2369    0.8721    0.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0814    1.6824   -0.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7766    1.6220    0.7680 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4837    2.7431    1.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0424    0.9513   -0.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0601    1.4226   -1.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5011    3.2145    0.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7894    2.5542   -0.8729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4776   -0.1274    2.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5134   -2.0023    1.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4723   -2.2800    2.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9090   -1.2118    2.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4766   -3.2222   -2.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0451    0.5842   -1.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3754   -0.6708    1.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7779   -4.7856   -0.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1260    0.9468    1.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9725   -4.0326    1.9840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9746   -4.7094   -3.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2557    3.2581    2.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4904    0.0637   -0.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9192    2.1458   -2.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7750    2.5106   -0.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7301    0.0091   -2.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8679    4.6427    1.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1761    3.8041   -1.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 15  1  0  0  0  0
  2 11  1  0  0  0  0
  2 23  1  0  0  0  0
  3 17  1  0  0  0  0
  3 42  1  0  0  0  0
  4 22  1  0  0  0  0
  4 43  1  0  0  0  0
  5 24  1  0  0  0  0
  5 46  1  0  0  0  0
  6 23  2  0  0  0  0
  7 26  1  0  0  0  0
  7 47  1  0  0  0  0
  8 30  1  0  0  0  0
  8 48  1  0  0  0  0
  9 31  1  0  0  0  0
  9 49  1  0  0  0  0
 10 32  1  0  0  0  0
 10 50  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 12 16  1  0  0  0  0
 12 34  1  1  0  0  0
 13 14  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  2  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 37  1  0  0  0  0
 19 24  1  0  0  0  0
 19 38  1  0  0  0  0
 20 25  2  0  0  0  0
 20 39  1  0  0  0  0
 21 22  2  0  0  0  0
 21 40  1  0  0  0  0
 23 27  1  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
 25 41  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 31  1  0  0  0  0
 28 44  1  0  0  0  0
 29 30  2  0  0  0  0
 29 45  1  0  0  0  0
 30 32  1  0  0  0  0
 31 32  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
107905

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
21
42
76
44
60
78
67
46
75
71
56
33
72
64
65
40
34
55
13
23
69
2
74
53
43
73
39
32
70
47
51
31
36
5
66
77
41
15
49
11
38
59
35
62
14
63
16
12
6
4
61
52
58
9
7
50
19
37
3
48
80
17
8
26
54
28
30
45
22
57
18
79
68
10
27
29
20
25
24

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
46
1 -0.36
10 -0.53
11 0.28
12 0.42
13 0.14
14 -0.14
15 0.08
16 -0.14
17 0.08
18 -0.15
19 -0.15
2 -0.43
20 -0.15
21 -0.15
22 0.08
23 0.63
24 0.08
25 -0.15
26 0.08
27 0.09
28 -0.15
29 -0.15
3 -0.53
30 0.08
31 0.08
32 0.08
37 0.15
38 0.15
39 0.15
4 -0.53
40 0.15
41 0.15
42 0.45
43 0.45
44 0.15
45 0.15
46 0.45
47 0.45
48 0.45
49 0.45
5 -0.53
50 0.45
6 -0.57
7 -0.53
8 -0.53
9 -0.53

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 10 donor
1 3 donor
1 4 donor
1 5 donor
1 6 acceptor
1 7 donor
1 8 donor
1 9 donor
6 1 11 12 13 14 15 rings
6 14 15 17 18 21 22 rings
6 16 19 20 24 25 26 rings
6 27 28 29 30 31 32 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
32

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
998

>  <PUBCHEM_CONFORMER_ID>
0001A58100000001

>  <PUBCHEM_MMFF94_ENERGY>
96.2552

>  <PUBCHEM_FEATURE_SELFOVERLAP>
66.019

>  <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18268729353671085905
10190108 129 17982745370444851195
10369192 42 18188786062080869749
10675989 125 18271817799849984736
10721379 63 18266468598386143737
107951 10 18043264637224412450
11477941 20 17190973470464308134
11488393 25 18263654973969040811
11578080 2 17535793704236295651
11720765 8 17983008956054072956
11763715 3 16628836167630556915
12160290 23 17690819573654013043
12422481 6 17756103914150593562
12741549 16 17692228761029296937
12788726 201 17546144755212533450
133893 2 18193293904797747305
13681431 1 18053659175113229091
140371 6 18126007061732968323
151778 21 18409725153933383881
15210252 30 17543630825244547117
15463212 79 17902778992734233056
15664445 248 17905891379266522259
16988056 13 17761192342216442373
17357779 13 17337005124344216747
17899979 19 18115877300641817810
1813 80 17767962031129502235
18785283 64 18337945684987391675
20600515 1 17762046649760690987
21033648 29 18268153243442744288
21304303 282 17767089345050525990
21641784 216 17551809018676615102
21857420 4 17400343560623833349
23419403 2 17542281934968301995
23559900 14 18119518844302542931
24893989 43 15380973917114582396
25019877 29 17910410694627212727
26353 1 17693089665411521527
3298306 158 18409174320008715154
3411729 13 18261393313200697945
376196 1 18261110802635715897
4015057 19 16915397717112493976
4394409 98 18339378409258666942
44802255 64 17900005981923383492
46194498 28 18192988232645177637
5081480 168 17974286517726548725
5252454 2 18341047501894874113
5265222 85 18044680795690405756

>  <PUBCHEM_SHAPE_MULTIPOLES>
599.85
9.1
6.32
2.24
10.12
5.19
-0.02
-12.66
-3.22
-7.71
-1.95
-0.86
0.39
0.97

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1336.642

>  <PUBCHEM_SHAPE_VOLUME>
316.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 009_(-)-Epicatechin PubChem CID 72276
 OpenBabel06192408123D

 35 37  0  0  1  0  0  0  0  0999 V2000
    0.4554    0.7571   -0.1114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0198   -1.3181    1.8283 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3334   -2.1453   -0.0043 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8215    2.5776   -0.3171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1189   -0.8225   -1.5254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8048    0.9634    0.4911 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0528   -1.6121    0.4327 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3707   -0.3857   -0.3865 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4880   -1.9916    0.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3596   -0.7696   -0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8044    0.5129   -0.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8267   -0.0272   -0.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7534   -0.9121   -0.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6318    1.6361   -0.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8188   -0.5931   -0.9529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1694    0.8683    0.8581 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5779    0.2096   -0.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0172    1.4831   -0.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1571   -0.2628   -0.7396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5076    1.1987    1.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5014    0.6331    0.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6030   -2.4707    0.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2554   -0.6034   -1.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5007   -2.5079   -0.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8879   -2.6664    0.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1897    2.6282   -0.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5491   -1.2932   -1.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9590   -1.2961    2.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4138    1.3149    1.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6594    0.0989   -0.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7622    1.8965    1.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3002   -2.0460   -0.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2661    3.3752   -0.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6962   -1.4158   -2.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8521    1.5945    1.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2  7  1  0  0  0  0
  2 28  1  0  0  0  0
  3 13  1  0  0  0  0
  3 32  1  0  0  0  0
  4 18  1  0  0  0  0
  4 33  1  0  0  0  0
  5 19  1  0  0  0  0
  5 34  1  0  0  0  0
  6 21  1  0  0  0  0
  6 35  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  8 12  1  0  0  0  0
  8 23  1  6  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  2  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 26  1  0  0  0  0
 15 19  1  0  0  0  0
 15 27  1  0  0  0  0
 16 20  2  0  0  0  0
 16 29  1  0  0  0  0
 17 18  2  0  0  0  0
 17 30  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
72276

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
7
6
3
8
9
5
4
10
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.36
10 -0.14
11 0.08
12 -0.14
13 0.08
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.08
19 0.08
2 -0.68
20 -0.15
21 0.08
26 0.15
27 0.15
28 0.4
29 0.15
3 -0.53
30 0.15
31 0.15
32 0.45
33 0.45
34 0.45
35 0.45
4 -0.53
5 -0.53
6 -0.53
7 0.28
8 0.42
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 donor
1 4 donor
1 5 donor
1 6 donor
6 1 7 8 9 10 11 rings
6 10 11 13 14 17 18 rings
6 12 15 16 19 20 21 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
90

>  <PUBCHEM_CONFORMER_ID>
00011A5400000002

>  <PUBCHEM_MMFF94_ENERGY>
59.9404

>  <PUBCHEM_FEATURE_SELFOVERLAP>
50.784

>  <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17760649170835656874
10595046 47 18272650173132726693
10912923 1 18131070433053154673
11471102 20 18335420158296820614
12107183 9 17623298173428154049
12236239 1 18343865498709679005
12403259 415 17676203546268029317
12616971 3 18341895152128855567
13140716 1 18260550048012320250
13167823 11 18272931609354647903
13631057 29 18195521730727134063
13760787 5 18411416198563764037
14528608 73 18342739649772991876
14739800 52 17631717375208541968
15196674 1 18410857680758298039
15342168 16 18115315603953651644
15375358 24 16805318890594390677
15848702 151 18199189490457082542
17834072 33 18343863316497014711
18186145 218 18114180826280569534
19784866 240 16414931721270864054
200 152 18272085002918577055
204376 136 17968098658957293691
20612939 158 18409448076976460060
20645477 70 18410009914623425270
21033648 144 18261387883961142022
21033648 29 17095516288463219397
21267235 1 18341903939268225703
21709351 56 18339357444526035244
22079108 93 18114188553301158371
23402539 116 17846492621823497613
23402655 69 18342738554735380646
23557571 272 15123517951815092776
23558518 356 17391358781388228490
23559900 14 18335986441461387738
29717793 49 17988639658215480789
335352 9 18409169927158979030
34797466 226 15841269358428766528
4340502 62 17967825929435974331
474 4 18334859462826910644
5104073 3 18335421291698845043
542803 24 18412262835333585485
602551 16 15697420226518036815
633830 44 18335421244512200223
67856867 119 18201429307607216128
69090 78 18410290328484653302
7495541 125 16845281765792324683
8272917 22 18341618088104852166
9981440 41 17405693157234727560

>  <PUBCHEM_SHAPE_MULTIPOLES>
396.95
11.38
2
1.01
5.2
0.08
-0.13
3.26
1.59
-2.45
-0.12
0.98
-0.17
-1.17

>  <PUBCHEM_SHAPE_SELFOVERLAP>
876.493

>  <PUBCHEM_SHAPE_VOLUME>
211.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 008_- -Bornyl acetate PubChem CID 93009
 OpenBabel06192408123D

 34 35  0  0  1  0  0  0  0  0999 V2000
   -1.6591    0.5736   -0.1741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9550   -1.3336   -0.3152 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8004    0.6872   -0.4352 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9104   -0.3863   -0.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2119   -0.9076    1.0632 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4959   -0.1774   -0.4755 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8111    1.4649    0.9114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2199   -1.2555    0.5891 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0832    0.3565    1.9424 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9447    1.6020   -1.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0381   -1.4403   -1.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3327    0.1607    0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8322   -0.1313   -0.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9704    0.7871    0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7111   -1.7368    1.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6286   -0.6270   -1.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1293    1.9857    1.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6027    2.2221    0.9413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2398   -2.2543    0.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9287   -1.2538    1.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0074    0.5568    2.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2742    0.2773    2.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8771    2.1740   -1.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9457    1.0333   -2.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1176    2.3184   -1.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7245   -2.2380   -1.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1024   -1.9279   -1.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4427   -0.9875   -2.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3983    0.9454    0.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0020   -0.6450    0.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7417    0.5820   -0.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0642    1.5512   -0.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8041    1.2480    1.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9005    0.2129    0.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  1  0  0  0
  6  8  1  0  0  0  0
  6 16  1  6  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
93009

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
13 0.66
14 0.06
2 -0.57
6 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
3 4 11 12 hydrophobe
7 3 4 5 6 7 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00016B5100000001

>  <PUBCHEM_MMFF94_ENERGY>
59.0842

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 17822303335599494981
12326174 3 15213282102586725962
12423570 1 13819526938539527656
12500047 106 17989199339904660727
12725867 57 17489306347807424488
12932764 1 16732977648516282319
13024252 1 16089597191183842286
13134695 92 16343414012410117912
13380536 305 17822303404276708597
13571099 22 17274825709973084247
15775835 57 18259701190443407611
16945 1 18272098192647007552
20233049 118 18270962328337404369
21524375 3 17319019729190047268
22344851 12 15841548583285290398
22892500 29 17131536272288627273
23402539 116 18260541217422039110
23419403 2 17697569145035216730
23559900 14 18273217491748408870
2748010 2 17607223399266182478
3060560 45 17967809449129858303
5084963 1 18408884070429409205
528886 8 18113338617558681146
5337951 7 18060414746368554098
68250623 7 17390237266774785706

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
4.77
1.51
1.43
4.82
0.13
-0.25
-0.09
0.38
-0.18
0.29
-0.83
0.14
-0.02

>  <PUBCHEM_SHAPE_SELFOVERLAP>
578.817

>  <PUBCHEM_SHAPE_VOLUME>
162.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 007_ +-catechin PubChem CID 9064
 OpenBabel06192408123D

 35 37  0  0  1  0  0  0  0  0999 V2000
    0.4056    0.6852   -0.3567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6774   -2.8272    0.0639 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3934   -1.9411    0.4537 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6486    2.7719   -0.1473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1299    0.9790    2.1223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8277    0.7778   -0.0685 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0772   -1.6546    0.3517 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3381   -0.5205   -0.5960 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5584   -1.9631    0.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3661   -0.7033    0.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7552    0.5287   -0.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8080   -0.1719   -0.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7578   -0.7555    0.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5213    1.6960   -0.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3033    0.2482    0.7808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6566   -0.2741   -1.5515 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5224    0.4089    0.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9038    1.6348   -0.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6545    0.5681    0.9138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0077    0.0457   -1.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5067    0.4668   -0.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0919   -1.3767    1.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1546   -0.8269   -1.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7034   -2.5410   -0.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8997   -2.5978    0.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0345    2.6508   -0.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6415    0.3400    1.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3756   -3.5253    0.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2827   -0.6009   -2.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6018    0.3689    0.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6605   -0.0374   -2.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3492   -1.7810    0.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0583    3.5263   -0.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3995    0.9880    2.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2610    0.6492   -0.9297 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2  7  1  0  0  0  0
  2 28  1  0  0  0  0
  3 13  1  0  0  0  0
  3 32  1  0  0  0  0
  4 18  1  0  0  0  0
  4 33  1  0  0  0  0
  5 19  1  0  0  0  0
  5 34  1  0  0  0  0
  6 21  1  0  0  0  0
  6 35  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  8 12  1  0  0  0  0
  8 23  1  6  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  2  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 26  1  0  0  0  0
 15 19  1  0  0  0  0
 15 27  1  0  0  0  0
 16 20  2  0  0  0  0
 16 29  1  0  0  0  0
 17 18  2  0  0  0  0
 17 30  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
9064

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
7
11
10
12
5
9
4
8
6
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.36
10 -0.14
11 0.08
12 -0.14
13 0.08
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.08
19 0.08
2 -0.68
20 -0.15
21 0.08
26 0.15
27 0.15
28 0.4
29 0.15
3 -0.53
30 0.15
31 0.15
32 0.45
33 0.45
34 0.45
35 0.45
4 -0.53
5 -0.53
6 -0.53
7 0.28
8 0.42
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 donor
1 4 donor
1 5 donor
1 6 donor
6 1 7 8 9 10 11 rings
6 10 11 13 14 17 18 rings
6 12 15 16 19 20 21 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
90

>  <PUBCHEM_CONFORMER_ID>
0000236800000001

>  <PUBCHEM_MMFF94_ENERGY>
60.472

>  <PUBCHEM_FEATURE_SELFOVERLAP>
50.782

>  <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17760925148175146330
11045977 3 17894639140497199451
11089746 13 17846497084711639328
11471102 20 18408036299936141998
12107183 9 17623295966083963299
12236239 1 18060133220242528463
12390115 104 17975988875491294188
12403259 415 17822284656876369781
12616971 3 18271517628895653087
12633257 1 18335126614694116842
12644460 14 18187359922669283906
12916748 109 16702583826951283939
13140716 1 18334010631766930354
13583140 156 15864890149653696452
13675066 3 17530684320514000500
14386348 63 17240486871142656811
14739800 52 17345454038233215472
14848178 96 18197773521724232752
15196674 1 18336825380948376758
15342168 16 18335424611819405693
15475509 35 16153975851889955040
15475509 8 17842301198063280502
16988056 13 14604802159119131113
1813 80 17697325018815323630
18186145 218 18410856560019688958
200 152 18342167861325183167
204376 136 18335702771070774943
20612939 158 18411417302391581564
20645477 70 18261947471150524398
20739085 24 18189350004034553708
21033648 144 18337942498037262388
21033648 29 17604134978494052485
21033650 10 16558211353043739736
21065201 7 15574711348555429243
22854114 59 18259704497409937461
23184049 59 18333452036450930396
23366157 5 17272027367366476415
23402539 116 16845278433140367605
23559900 14 18341889715228071818
25147074 1 18266442373833286166
335352 9 18409165524691029942
34797466 226 14979671147571512329
4340502 62 18335432249120531955
474 4 18413671309475597867
5104073 3 18189325939711992312
5283173 99 11959467651638292403
602551 16 15575007190213582808
6034566 193 17608946613640460156
633830 44 18272942595696290423
77492 1 17988917839105392167
8272917 22 18340768143693436406
90127 26 17895189974300457725
9971528 1 18130784513371075934
9981440 41 17123640911054376280
9999458 23 18040997319841508190

>  <PUBCHEM_SHAPE_MULTIPOLES>
396.95
10.9
2.14
1.12
3.44
0.43
0.14
-4.68
0.8
-2.76
0.16
1.66
-0.16
-0.85

>  <PUBCHEM_SHAPE_SELFOVERLAP>
876.144

>  <PUBCHEM_SHAPE_VOLUME>
212.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 005_limonene PubChem CID 22311
 OpenBabel06192408123D

 26 26  0  0  1  0  0  0  0  0999 V2000
    0.7192   -0.0434   -0.3658 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0421   -1.2082    0.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0383    1.2842   -0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4408   -1.2988   -0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1402    0.0377   -0.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4599    1.1970   -0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1674    0.0060    0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6392   -0.0018   -0.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1503   -0.1695   -1.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5629    0.1968    1.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6243   -0.2083   -1.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1131   -1.0963    1.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5319   -2.1584    0.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3467    2.0435   -0.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3327    1.6654    0.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9359   -1.9678    0.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5405   -1.7572   -1.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9997    2.1405   -0.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9790   -0.5416   -0.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0784    1.0009   -0.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0310   -0.5107    0.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0066   -1.1416   -1.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0161    0.6165   -1.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1868   -0.1219   -0.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6171    0.2302    1.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8613    0.3225    2.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  6  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  6  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
22311

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 0.14
10 -0.3
18 0.15
25 0.15
26 0.15
3 0.14
4 0.14
5 -0.28
6 -0.29
7 -0.28
8 0.14
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
1
6 1 2 3 4 5 6 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0000572700000001

>  <PUBCHEM_MMFF94_ENERGY>
9.6519

>  <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18340759420688529169
11062470 55 15791734100634187269
12032990 46 18412271661602343375
12897270 3 18341614797732420919
12932764 1 17989201521225788054
14325111 11 18408886204790914901
14993402 34 17895201003749736438
15310529 11 16298100990808864245
15775835 57 17385729114197206142
16945 1 18409444786915453505
19026448 5 16081084879324461189
20201158 50 17989494000209476022
20645464 45 18059561512571215898
20645476 183 17530975721097322398
21040471 1 18337107848114948952
21293036 1 18334020505268580589
23235685 24 18407760326427389671
23402655 69 18193818368567866917
23552423 10 17825109469625269341
2748010 2 18121215652146433901
29004967 10 16845855693708352698
369184 2 18340756100594276888
5084963 1 18272657813742441536

>  <PUBCHEM_SHAPE_MULTIPOLES>
205.8
4.99
1.25
0.93
0.55
0.01
0.07
0.04
-0.4
0.42
0.04
-0.81
0
0.12

>  <PUBCHEM_SHAPE_SELFOVERLAP>
404.942

>  <PUBCHEM_SHAPE_VOLUME>
122.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 004_kaempferol PubChem CID 5280863
 OpenBabel06192408123D

 31 33  0  0  0  0  0  0  0  0999 V2000
   -0.1128   -0.8909   -0.0017 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9956    2.6247   -0.0191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1670    1.7646    0.0025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7783    2.8281   -0.0053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3756   -2.9789   -0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1825   -0.8694   -0.0053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1071    0.4928    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4764   -0.7494    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6707    0.2523    0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2811    1.7099   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1879    1.5082    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1150   -0.0408    0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5018    0.5761    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2377   -1.9185   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6304   -1.8396    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2610   -0.5947    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8040   -0.1705    1.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7935   -0.1896   -1.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1709   -0.4487    1.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1603   -0.4681   -1.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8490   -0.5974   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7487   -2.8895   -0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3467   -0.5315    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2887   -0.0578    2.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2701   -0.0920   -2.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6958   -0.5474    2.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6831   -0.5832   -2.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9285    2.3567   -0.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5413    2.5050    0.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3183   -2.7393    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4954   -0.9249    0.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 11  1  0  0  0  0
  2 28  1  0  0  0  0
  3 13  1  0  0  0  0
  3 29  1  0  0  0  0
  4 10  2  0  0  0  0
  5 15  1  0  0  0  0
  5 30  1  0  0  0  0
  6 21  1  0  0  0  0
  6 31  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 14 22  1  0  0  0  0
 15 16  2  0  0  0  0
 16 23  1  0  0  0  0
 17 19  1  0  0  0  0
 17 24  1  0  0  0  0
 18 20  2  0  0  0  0
 18 25  1  0  0  0  0
 19 21  2  0  0  0  0
 19 26  1  0  0  0  0
 20 21  1  0  0  0  0
 20 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5280863

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.16
10 0.47
11 0.09
12 0.03
13 0.08
14 -0.15
15 0.08
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.53
20 -0.15
21 0.08
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.45
29 0.45
3 -0.53
30 0.45
31 0.45
4 -0.57
5 -0.53
6 -0.53
7 0.09
8 0.08
9 0.05

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 donor
1 3 donor
1 4 acceptor
1 5 donor
1 6 donor
6 1 7 8 9 10 11 rings
6 12 17 18 19 20 21 rings
6 7 8 13 14 15 16 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
126

>  <PUBCHEM_CONFORMER_ID>
0050945F00000001

>  <PUBCHEM_MMFF94_ENERGY>
63.6634

>  <PUBCHEM_FEATURE_SELFOVERLAP>
45.701

>  <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18259704501815817475
10319926 262 18198039440708472114
10411042 1 18266459996136868551
10493431 412 18054800477274442545
10616163 171 18411139112664406262
11046707 91 18409730677123910171
11370993 144 16916517955761329203
11543360 7 15719391793172269227
12107183 9 17541371342140675274
12236239 1 17749392534061481470
12363563 72 18339086002704009255
12553582 1 18335417984827221099
13140716 1 18340488962783208193
13288520 33 18410856568303811111
13675066 3 17917989503163926634
13862211 1 18411135875018635839
14386348 63 17917994953962754494
14790565 3 17907586822313171969
15042514 8 18410016533441990531
15196674 1 18410575127634143204
15536298 74 18268991053969707425
16752209 62 18261663818488179675
16945 1 18410573947008695237
17492 89 17979916334999118719
17804303 29 18413387644160661329
18222031 100 18270674402272329287
19141452 34 17846780749752405951
200 152 16588024589466838308
20028762 73 17985829461378751375
21033648 29 17203314598809963442
21065201 7 18341611465349671010
21267235 1 18408891762974708547
221490 88 18191593162225813571
2297311 6 18341902883091139510
23366157 5 17970347246368186860
23402539 116 18409726249144594518
23557571 272 18201721691948635868
23559900 14 18271250400689538198
25147074 1 18264787600074730613
2748010 2 18267295620510030677
3004659 81 18113614624936730478
312423 11 18190190164135409397
335352 9 18410291424544975637
4214541 1 18410855451569901696
474 4 17024325213363864316
5104073 3 18342177807789199753
559249 180 18261388901826549970
573450 72 18260823774456318682
59755656 215 18267868281237107870
602551 16 18412822482673668010
67856867 119 18260834856110609924
7364860 26 18054791946941650728
7495541 125 18130786776881943360
77492 1 17676211226149614980
7970288 3 18338515373228633302
8863177 126 17536044590725800739
9709674 26 18120654892652843899

>  <PUBCHEM_SHAPE_MULTIPOLES>
396.95
10.55
2.4
0.89
7.48
0.59
0
-4.96
0.01
-3.3
-0.01
1.05
-0.1
0.01

>  <PUBCHEM_SHAPE_SELFOVERLAP>
889.871

>  <PUBCHEM_SHAPE_VOLUME>
208.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 003_Apigeninidin PubChem CID 159360
 OpenBabel06192408123D

 30 32  0  0  0  0  0  0  0  0999 V2000
    0.1799   -0.7124   -0.0514 O   0  3  0  0  0  0  0  0  0  0  0  0
    4.0357    2.2347    0.1749 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364   -2.4678   -0.2241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1849   -0.5363   -0.0379 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0956    0.8082    0.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5694   -0.4839   -0.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6181    0.3163    0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0886    0.0910    0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1701    1.9290    0.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1505    1.7250    0.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4810    0.9933    0.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4222   -1.5838   -0.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8033   -1.3957   -0.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3319   -0.1091   -0.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9322    1.0730   -0.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6110   -1.1006    0.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3109    0.8618   -0.5170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9897   -1.3120    0.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8397   -0.3308   -0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5613    2.9345    0.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8363    2.5529    0.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0039   -2.5832   -0.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4102    0.0332   -0.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5602    1.9994   -0.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9591   -1.8716    0.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9622    1.6306   -0.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3957   -2.2426    0.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0049    2.1553    0.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5572   -2.1551   -0.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6186    0.2442   -0.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  2 11  1  0  0  0  0
  2 28  1  0  0  0  0
  3 13  1  0  0  0  0
  3 29  1  0  0  0  0
  4 19  1  0  0  0  0
  4 30  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 15  2  0  0  0  0
  8 16  1  0  0  0  0
  9 10  2  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  2  0  0  0  0
 14 23  1  0  0  0  0
 15 17  1  0  0  0  0
 15 24  1  0  0  0  0
 16 18  2  0  0  0  0
 16 25  1  0  0  0  0
 17 19  2  0  0  0  0
 17 26  1  0  0  0  0
 18 19  1  0  0  0  0
 18 27  1  0  0  0  0
M  CHG  1   1   1
M  END
>  <PUBCHEM_COMPOUND_CID>
441647

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.87
10 -0.14
11 0.08
12 -0.15
13 0.08
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.08
2 -0.53
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.45
29 0.45
3 -0.53
30 0.45
4 -0.53
5 0.03
6 0.92
7 0.85
8 0.09
9 -0.18

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 donor
1 3 donor
1 4 donor
6 1 5 6 7 9 10 rings
6 5 6 11 12 13 14 rings
6 8 15 16 17 18 19 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
19

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
55

>  <PUBCHEM_CONFORMER_ID>
0006BD2F00000001

>  <PUBCHEM_MMFF94_ENERGY>
55.9134

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.477

>  <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18267868268837352838
11471102 20 18411980286478004612
12032990 46 18410857633587400372
12107183 9 17839190606105219217
12236239 1 17489872656994749417
12403259 415 18113330887124145789
12507560 40 18409165515431253621
13073987 5 18342742918670456625
13134695 92 18060692909715087089
13167823 11 18413103961750219007
13533116 47 18273495684726443011
13955234 65 18343016731525562808
14252887 29 17846786178522093438
14341114 176 18409173225150620977
14386348 63 18334015016680138771
14573314 32 18187362117107506229
14866123 147 17621040854513012408
15196674 1 18410573968325243701
15375358 24 18334012825919802851
15536298 74 18412544318799997400
15961568 22 17168146805759689916
17834072 33 18343018917352562719
17844677 252 18411143511022030261
18186145 218 17749384845347328670
19141452 34 18412265077802658991
200 152 18131911564133702265
20645477 70 18341613698400414158
21033650 10 16516248405638681900
21065198 57 18409167710016934959
21065201 7 17676201364567022049
21250096 35 18343864411423576801
21267235 1 18340494386999757686
21279426 13 18264766567498342237
21452121 103 18341602742482135296
221357 26 18409162200006690405
221490 88 18263370333343216746
2215653 11 18408878530380598567
23402539 116 18272645737043563157
23557571 272 17531239556601118517
23559900 14 18336542738046165896
239999 70 18410857651226549790
26918003 58 18409445886268910410
2871803 45 18260265226670256874
29717793 49 18059853935562060485
3004659 81 18186802440061751250
335352 9 18266459802113767215
33824 294 18410290328922236946
3421961 26 18412543181045237650
34934 24 18270676597089826950
3545911 37 18408887368706024565
4214541 1 18337390448737315405
42630746 31 18343300397009381864
465052 167 18273219694096337615
4921388 177 16298400088505934907
5104073 3 18410856542750279529
5281201 14 18187085044124283356
5283173 99 18189046513139944845
542803 24 17203615899840839649
77779 3 18409449189351935925
9709674 26 18261959664562775267

>  <PUBCHEM_SHAPE_MULTIPOLES>
367.53
11.34
2.08
0.66
7.22
0.05
0
-3.14
0.47
-2.2
-0.04
0.17
0
0.71

>  <PUBCHEM_SHAPE_SELFOVERLAP>
819.285

>  <PUBCHEM_SHAPE_VOLUME>
194.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 002_3-O-[α-D-apiofuranosyl-(1–2)-α-L-arabinofuranoside]-7-O- α-L-rhamnopyranoside PubChem CID 21606527
 OpenBabel06192408123D

 72 76  0  0  1  0  0  0  0  0999 V2000
    3.4831    1.7198    0.1262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9540   -0.7105    1.0311 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2092   -0.0723   -1.3424 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5577    1.2105    0.1932 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2718    2.7868    2.2471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4586    0.9172   -0.6231 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7999   -0.9909   -0.6698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6157    1.1764    0.5470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2682   -1.5021   -0.3756 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5031    1.3176    2.3532 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1128    3.4218    1.7942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1921   -1.1596   -0.4278 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6424    2.1421   -1.9569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6635    3.3670   -2.0941 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7419   -5.9100    0.8351 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2159    0.9968    0.6339 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6340    2.3477    1.0506 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4023    0.3692   -0.4981 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1265    2.2388    1.2914 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3472    0.6338    0.1874 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3354   -0.8645    0.4933 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9057    0.3949   -0.1876 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2362    1.3572    0.9504 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9279   -1.4364    0.2742 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8852    0.6841    0.7148 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5034    3.5978    1.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8303   -2.8968    0.7065 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8477   -0.0673   -1.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1127    0.9800   -0.8360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3642    1.1100   -1.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0891    1.1534   -1.4943 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1793   -1.1198   -0.6235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9309   -0.0500   -0.7477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3072   -0.1169   -0.5293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5437    2.1413   -1.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1674    2.2105   -1.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8512   -2.3745   -0.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3371   -2.5395    1.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0011   -3.3986   -1.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9726   -3.7274    1.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6364   -4.5866   -0.8153 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1222   -4.7511    0.4820 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2751    0.3103    1.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8475    3.0916    0.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6128    0.8871   -1.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9091    1.5708    2.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2257    0.7968   -0.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6772   -1.0325    1.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7008   -0.2650    0.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2133    2.4114    0.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6619   -1.3918   -0.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1626    1.1215    1.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6342    4.2832    0.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9340    4.0458    2.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8018   -3.2576    0.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4854   -3.5421    0.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0883   -3.0086    1.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0439    1.6203    0.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0826    2.1359    2.9444 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2456   -1.3701   -1.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2942    0.6776    0.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3785   -2.4185   -0.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3753    0.4056    2.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7358    4.2989    1.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7366   -1.0344   -0.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1764    2.9934   -1.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2183   -1.7566    1.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6274   -3.2851   -2.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2984    3.3037   -2.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3446   -3.8440    2.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7500   -5.3802   -1.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0137   -5.8507    1.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 22  1  0  0  0  0
  2 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 22  1  0  0  0  0
  3 28  1  0  0  0  0
  4 16  1  0  0  0  0
  4 58  1  0  0  0  0
  5 17  1  0  0  0  0
  5 59  1  0  0  0  0
  6 25  1  0  0  0  0
  6 29  1  0  0  0  0
  7 18  1  0  0  0  0
  7 60  1  0  0  0  0
  8 20  1  0  0  0  0
  8 61  1  0  0  0  0
  9 21  1  0  0  0  0
  9 62  1  0  0  0  0
 10 23  1  0  0  0  0
 10 63  1  0  0  0  0
 11 26  1  0  0  0  0
 11 64  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 31  2  0  0  0  0
 14 36  1  0  0  0  0
 14 69  1  0  0  0  0
 15 42  1  0  0  0  0
 15 72  1  0  0  0  0
 16 17  1  1  0  0  0
 16 43  1  0  0  0  0
 17 19  1  1  0  0  0
 17 44  1  0  0  0  0
 18 16  1  1  0  0  0
 18 45  1  0  0  0  0
 19 26  1  0  0  0  0
 19 46  1  1  0  0  0
 20 21  1  1  0  0  0
 20 47  1  0  0  0  0
 21 24  1  6  0  0  0
 21 48  1  0  0  0  0
 22 18  1  6  0  0  0
 22 49  1  0  0  0  0
 23 20  1  6  0  0  0
 23 50  1  0  0  0  0
 24 27  1  0  0  0  0
 24 51  1  6  0  0  0
 25 23  1  1  0  0  0
 25 52  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
 27 55  1  0  0  0  0
 27 56  1  0  0  0  0
 27 57  1  0  0  0  0
 28 31  1  0  0  0  0
 28 32  2  0  0  0  0
 29 34  1  0  0  0  0
 29 35  2  0  0  0  0
 30 31  1  0  0  0  0
 30 33  1  0  0  0  0
 30 36  2  0  0  0  0
 32 37  1  0  0  0  0
 33 34  2  0  0  0  0
 34 65  1  0  0  0  0
 35 36  1  0  0  0  0
 35 66  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 67  1  0  0  0  0
 39 41  2  0  0  0  0
 39 68  1  0  0  0  0
 40 42  2  0  0  0  0
 40 70  1  0  0  0  0
 41 42  1  0  0  0  0
 41 71  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
21606527

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
127
30
274
262
299
380
243
266
159
99
151
178
154
157
302
270
308
145
338
341
313
360
358
364
181
142
378
369
109
366
250
215
242
87
297
166
329
228
287
156
236
296
321
72
384
323
354
320
259
387
152
339
325
260
288
117
267
290
222
294
216
312
359
333
118
202
370
292
195
199
365
237
314
175
277
42
264
282
258
337
180
249
176
316
252
162
80
367
303
272
206
232
281
126
350
229
235
310
85
165
340
245
343
29
43
192
213
379
193
381
79
20
163
177
161
200
286
203
10
342
371
268
246
330
185
186
68
96
301
284
125
362
307
211
102
352
353
346
291
56
255
179
239
356
355
226
143
149
225
331
300
295
278
368
74
120
374
334
38
170
224
97
197
58
121
191
357
248
240
223
363
69
78
336
103
187
22
45
26
227
91
315
11
372
306
64
219
311
298
276
182
269
153
144
44
173
208
130
190
141
217
83
230
324
209
322
221
332
35
345
55
279
46
134
32
349
231
184
317
194
254
305
137
135
283
24
76
147
67
318
293
183
6
18
122
2
158
351
385
347
81
344
265
188
146
382
212
210
289
75
261
14
328
174
169
376
241
131
129
136
256
285
49
53
9
119
4
160
7
273
244
8
95
377
148
111
204
253
234
3
207
133
168
37
63
304
116
172
113
171
39
90
107
386
34
257
167
214
205
150
115
238
189
77
110
104
123
61
100
101
263
57
251
93
41
155
218
373
92
19
164
73
114
88
54
98
198
138
112
25
12
86
327
89
13
280
139
52
51
275
247
383
132
108
233
94
36
5
47
309
65
220
84
140
335
23
40
66
82
124
60
271
16
71
196
361
70
50
105
62
201
48
319
28
15
326
106
59
27
348
33
31
17
21
375
128

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
56
1 -0.56
10 -0.68
11 -0.68
12 -0.16
13 -0.57
14 -0.53
15 -0.53
16 0.28
17 0.28
18 0.28
19 0.28
2 -0.56
20 0.28
21 0.28
22 0.56
23 0.28
24 0.28
25 0.56
26 0.28
28 0.09
29 0.08
3 -0.36
30 0.09
31 0.47
32 0.05
33 0.08
34 -0.15
35 -0.15
36 0.08
37 0.03
38 -0.15
39 -0.15
4 -0.68
40 -0.15
41 -0.15
42 0.08
5 -0.68
58 0.4
59 0.4
6 -0.36
60 0.4
61 0.4
62 0.4
63 0.4
64 0.4
65 0.15
66 0.15
67 0.15
68 0.15
69 0.45
7 -0.68
70 0.15
71 0.15
72 0.45
8 -0.68
9 -0.68

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
27
1 1 acceptor
1 10 acceptor
1 10 donor
1 11 acceptor
1 11 donor
1 12 acceptor
1 13 acceptor
1 14 donor
1 15 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 7 acceptor
1 7 donor
1 8 acceptor
1 8 donor
1 9 acceptor
1 9 donor
6 1 16 17 18 19 22 rings
6 12 28 30 31 32 33 rings
6 2 20 21 23 24 25 rings
6 29 30 33 34 35 36 rings
6 37 38 39 40 41 42 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
42

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
21

>  <PUBCHEM_CONFORMER_ID>
0149B07F00000001

>  <PUBCHEM_MMFF94_ENERGY>
141.6362

>  <PUBCHEM_FEATURE_SELFOVERLAP>
137.205

>  <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18045501911099759933
10165383 225 18410576210957730876
10190108 129 18334576841400089086
11443803 9 17096954519473028780
11456790 92 18131063840932873616
11479125 193 16842748619835579241
11534866 41 18113622309145017731
11963148 33 18186519912428514035
12522641 24 18271806787922543874
13540713 4 17825658967746609469
13692114 37 18263925616854523803
14028597 1 17989490688979725248
14347424 109 18268150851772726955
14565420 104 18342453777087081506
14910700 183 18336823220901671132
15183329 4 11819259071620918509
18393751 57 18265602363987317544
19841028 212 18334012766951661147
20028762 73 18261678193596253782
20511986 3 18411979170683209183
21033648 29 18197487627589723400
21130935 74 18337115567226637323
21927370 108 17694784017927472506
22311459 1 18260274061360125500
22956985 138 17461143367607964994
23559900 14 17824542967881529413
3178227 256 18411415112406828792
32027 91 18046339743867411647
4173938 306 17969764432875966485
4353968 344 8500727426760417128
4874694 18 18335415786621818231
5104073 3 18192431866528948233
5265222 85 18334017229543319316
5385378 56 18412261706100071506
57816373 69 18198626532504843399
613672 6 17386021559011202521
6703917 75 18336559300147448060

>  <PUBCHEM_SHAPE_MULTIPOLES>
776.3
20.21
5.72
1.76
32.77
7.56
0.17
-3.68
9.22
-9.32
1.51
-0.61
-1.28
1.84

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1691.408

>  <PUBCHEM_SHAPE_VOLUME>
414.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 001_Oleanolic Acid PubChem CID 10494
 OpenBabel06192408123D

 81 85  0  0  1  0  0  0  0  0999 V2000
    7.1335   -1.3511   -0.2535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0819    3.0780    0.6408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8903    1.7484    2.0579 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7096    0.7948   -0.1453 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4469   -0.4779    0.4212 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0086   -0.3454    0.7197 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7571    0.3277   -0.7035 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6788    0.2478   -0.5749 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5632    1.4469   -1.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5180   -0.4300    0.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0497    1.6076   -0.9406 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2514    0.2067   -0.6225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0500   -0.4738    0.4098 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6300   -1.1327    1.5587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5580    1.5576   -1.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5857   -1.7754    0.9539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6999    0.8514   -0.0536 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5304    1.8720    0.9700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0684    1.3379   -1.3690 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7113   -1.2518   -0.3245 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8580   -1.0741    1.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3075    0.4892    1.9913 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1113   -1.8470    0.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6322   -0.6635   -1.9021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5694   -1.7094   -0.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2335    0.7234   -0.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1078   -1.8216   -0.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7417    0.5534   -2.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9312    1.2261    0.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6919   -0.5070   -0.9680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4959    1.9126    1.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4901   -2.9720   -1.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6886   -2.1489    0.9703 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4179   -1.2095   -0.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3772   -0.4324   -1.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1543    2.4295   -1.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5222    0.8522   -2.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5244    2.0276   -1.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1881    2.3520   -0.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3591   -0.6302    1.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469   -0.6738    2.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9131   -2.1884    1.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1621    1.8680   -2.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4308    2.4261   -0.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2143   -2.4534    0.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2263   -2.1787    1.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1433    1.5525    1.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4713    2.1447    1.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1450    2.8158    0.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5226    2.2814   -1.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2623    0.6236   -2.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3985   -1.8976   -1.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4273   -1.6010    2.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2195    0.1682    2.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4386    1.5526    1.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5274    0.4027    2.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5412   -1.3647    1.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4213   -2.8969    1.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5980   -0.8618   -2.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0105   -0.2746   -2.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2304   -1.6377   -1.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1965   -1.6927   -1.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1539   -2.6211    0.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6518    1.6096   -0.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6985    0.7037    0.8050 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8253    0.4322   -2.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2645   -0.0887   -2.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5293    1.5939   -2.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8398    0.9619    1.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0072    1.2890    0.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5251    2.2333    0.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7886   -0.5480   -0.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4063   -0.3862   -2.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5781   -3.0802   -1.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0810   -3.9269   -1.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1062   -2.7967   -2.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4657   -1.3789    1.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2849   -3.0946    1.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7789   -2.2503    0.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4842   -1.2934   -1.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9607    3.7784    1.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 80  1  0  0  0  0
  2 31  1  0  0  0  0
  2 81  1  0  0  0  0
  3 31  2  0  0  0  0
  4  5  1  1  0  0  0
  4  9  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  1  0  0  0
  5 14  1  0  0  0  0
  5 34  1  0  0  0  0
  6  8  1  6  0  0  0
  6 16  1  0  0  0  0
  6 22  1  0  0  0  0
  7  4  1  1  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  7 24  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 35  1  6  0  0  0
  9 11  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 13  1  0  0  0  0
 10 21  2  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 20  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 17  1  6  0  0  0
 13 25  1  0  0  0  0
 13 40  1  0  0  0  0
 14 21  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 19  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 23  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 19  1  0  0  0  0
 17 26  1  0  0  0  0
 17 31  1  1  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 23  1  0  0  0  0
 20 52  1  6  0  0  0
 21 53  1  0  0  0  0
 22 54  1  0  0  0  0
 22 55  1  0  0  0  0
 22 56  1  0  0  0  0
 23 57  1  0  0  0  0
 23 58  1  0  0  0  0
 24 59  1  0  0  0  0
 24 60  1  0  0  0  0
 24 61  1  0  0  0  0
 25 27  1  0  0  0  0
 25 62  1  0  0  0  0
 25 63  1  0  0  0  0
 26 30  1  0  0  0  0
 26 64  1  0  0  0  0
 26 65  1  0  0  0  0
 27 30  1  0  0  0  0
 27 32  1  0  0  0  0
 27 33  1  0  0  0  0
 28 66  1  0  0  0  0
 28 67  1  0  0  0  0
 28 68  1  0  0  0  0
 29 69  1  0  0  0  0
 29 70  1  0  0  0  0
 29 71  1  0  0  0  0
 30 72  1  0  0  0  0
 30 73  1  0  0  0  0
 32 74  1  0  0  0  0
 32 75  1  0  0  0  0
 32 76  1  0  0  0  0
 33 77  1  0  0  0  0
 33 78  1  0  0  0  0
 33 79  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10494

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
10 -0.28
13 0.14
14 0.14
17 0.06
2 -0.65
20 0.28
21 -0.29
3 -0.57
31 0.66
53 0.15
7 0.14
80 0.4
81 0.5

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
3 12 28 29 hydrophobe
3 2 3 31 anion
3 27 32 33 hydrophobe
6 13 17 25 26 27 30 rings
6 4 5 6 8 9 11 rings
6 4 5 7 10 14 21 rings
6 6 8 12 16 20 23 rings
6 7 10 13 15 17 19 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
33

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
000028FE00000001

>  <PUBCHEM_MMFF94_ENERGY>
145.5041

>  <PUBCHEM_FEATURE_SELFOVERLAP>
61.033

>  <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 16370720430899004105
10595046 47 18409448102746393498
10675989 125 11605305035315521119
11007060 377 17894918459526888888
11135609 187 17894631504324765924
11315181 36 18411139138560544229
11545043 162 17846498119049268600
117089 54 17610348512958409899
12107183 9 17832703474342073729
12107698 1 18202001066227448481
12166972 35 18410576214340302352
12236239 1 18411138030564412020
12516196 113 18333729134966937580
12596602 18 18343300375234053656
12788726 201 18341895216743665715
13533116 47 18337954622387144428
13583140 156 17274818021955075043
13782708 43 17489586779101989766
14068700 675 18270675476483242375
14294032 229 18198910211216696729
14347332 77 18412824716024883431
14790565 3 17749959864570711348
14840074 17 16950288394488451575
14856354 85 18202567293641759255
14955137 171 18131066056355282216
15082195 135 17387708321585881036
15183329 4 17822011995726600226
15799311 1 18339935813597080950
17349148 13 18260550047864249943
17844677 252 18131351921025836160
17857418 61 18260826007680998598
18681886 176 18335979861355173512
18927931 339 18202565094977095663
19958102 18 18260259767719844766
21033648 29 16056592119327632097
21130935 74 18339919317493127026
21236236 1 18335422357198860835
21267235 1 18186804716821829067
21424621 283 12469174837322725703
21859007 373 14116422475725249875
22393880 68 17821997697268639357
23522609 53 18044686168394416508
23559900 14 18261668298344966469
23569914 152 15581131302593647395
23569943 247 17972032536386547282
24771293 8 18114741638021461524
34797466 226 17632300111886228512
350125 39 18407477769572646497
3633792 109 17895183420781354687
4015057 19 17023473057133942077
497634 4 18408602544066286485
5104073 3 18410568466593353616
6086070 43 18271235049923092704
7495541 125 18131347548532740328

>  <PUBCHEM_SHAPE_MULTIPOLES>
661.52
15.62
2.54
1.72
7.03
0.08
-0.03
5.94
2.92
-2.46
-0.19
0.14
-0.17
-1.65

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1407.641

>  <PUBCHEM_SHAPE_VOLUME>
363.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
