NMPC 1307-Nerylacetone (1713001)
  -OEChem-12162306203D

 36 35  0     0  0  0  0  0  0999 V2000
   -3.0371   -1.7469    1.0785 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2345    1.4284    0.4891 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0656    2.3276    0.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8178    0.6750   -0.7132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8029    0.6520    0.6599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2323    1.9796    0.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7126    0.0883   -0.4281 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0614   -0.0971   -0.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4378    3.7197   -0.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1683   -1.3984   -0.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2648   -1.2643   -0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4490   -2.1085    0.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9440   -2.2742    0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1287   -1.9811   -1.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9489    0.7100    1.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0192    2.0397    0.9559 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0546    0.0337   -1.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0871    1.3920   -1.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164   -0.0740    0.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3733    0.7955    1.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9823    2.7308    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5583    0.7605   -0.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1535   -0.0359   -1.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9761    0.4942   -0.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0600    3.6786   -1.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9992    4.2316    0.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4390    4.3330   -0.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4125   -2.5053    1.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6173   -2.9383   -0.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3107   -1.4364    0.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9974   -1.7297   -0.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9501   -2.9693   -0.8428 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9422   -2.8641    0.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5606   -2.1471   -1.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0186   -1.3826   -1.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4376   -2.9493   -0.6315 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>
1713001

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <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>
001A236900000001

> <PUBCHEM_MMFF94_ENERGY>
11.3664

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.301

> <PUBCHEM_SHAPE_FINGERPRINT>
12363563 72 18410858758684494990
12500047 106 17616809930186818024
12553582 1 18338532875213855555
12757275 245 18122066403732197902
13931106 250 17975403616823492764
14251705 54 18409733996975653819
14251731 5 18411419509630478543
15352361 1 18411696582276403199
20291156 8 18412829083531869719
20621476 51 17977368448571726538
20621476 91 18266716062129040650
20645477 70 17975121347778478823
20671657 53 18411698815954309061
20724930 33 18338517413616575956
21452121 199 18335411379325957304
21665056 4 17472700221877360636
2255824 54 18124320668467117421
23530152 11 17257374566101699837
23728640 28 17760929541345499841
257057 1 18410854343521626100
556388 4 17981881158009192271
58143232 49 18410856525696834790
59682541 52 17981295075979074607

> <PUBCHEM_SHAPE_MULTIPOLES>
282.24
7.5
3.92
0.88
0.34
2.47
0
-8.52
-0.53
0.08
-0.16
-0.41
-0.16
-0.58

> <PUBCHEM_SHAPE_SELFOVERLAP>
526.977

> <PUBCHEM_SHAPE_VOLUME>
177.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
