NMPC 042-(E)-Geranyl acetone (1549778)
  -OEChem-10062318593D

 36 35  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

$$$$
