NMPC 614-b-Bisabolene (403919)
  -OEChem-12012306293D

 39 39  0     1  0  0  0  0  0999 V2000
   -1.0478    0.4709    0.1590 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0800    0.5482    1.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7578    0.4342   -1.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0351   -0.6493    1.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0797    1.6133    0.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5216   -0.9933   -0.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9452   -0.4839   -1.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3826    1.2668    0.3917 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9634    0.4399   -0.7631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6838   -1.9386   -0.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4906    2.8856    0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4403    0.1982   -0.6102 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0585   -0.8348   -0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5452   -1.0141    0.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2516   -1.9431    0.6170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5073   -0.4767    0.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6756    1.4674    1.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5821    0.5802    2.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0425    0.1033   -1.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1090    1.4251   -1.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8895   -0.4297    1.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5302   -1.5290    1.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3355   -0.7394   -2.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5013    0.7181    1.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9751    2.1848    0.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8107    0.9792   -1.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4282   -0.5068   -0.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4320   -2.8884    0.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9717   -2.1560   -1.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5554   -1.5113    0.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2171    3.7077    0.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5346    3.1486   -0.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0703    0.9783   -1.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8563   -1.9477   -0.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0879   -0.1937   -0.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8460   -1.0425    1.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1802   -1.7421    0.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5957   -2.1211    1.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3860   -2.8689    0.0478 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 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  7  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  8  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  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
  8 25  1  0  0  0  0
  9 12  1  0  0  0  0
  9 26  1  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
 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>
403919

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
161
139
143
157
175
158
128
118
211
192
28
130
150
207
21
134
71
217
145
39
81
180
107
13
174
230
195
120
76
215
20
119
84
204
79
87
163
137
65
80
209
75
83
4
229
185
146
9
101
132
49
14
227
213
41
203
121
173
179
222
67
93
183
86
50
164
171
122
224
197
142
188
226
15
52
165
90
17
30
92
12
42
22
198
225
112
160
60
127
219
168
109
24
235
114
136
10
99
196
45
214
234
218
70
43
138
11
236
232
59
32
125
63
29
58
152
85
77
73
51
2
78
7
135
47
3
96
167
151
182
194
154
169
6
184
117
172
23
105
19
144
206
199
223
54
55
147
200
25
111
91
129
181
187
110
100
69
68
131
220
94
98
57
228
18
82
186
108
191
74
208
27
176
64
201
156
35
44
38
56
126
133
97
141
166
149
8
123
26
95
159
37
16
231
62
189
221
72
115
202
48
31
205
88
34
237
148
102
46
61
36
153
104
33
233
177
193
53
190
66
113
140
40
5
216
162
155
210
89
106
178
103
124
212
116
170

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 0.14
10 0.14
11 -0.3
12 -0.29
13 -0.28
14 0.14
15 0.14
23 0.15
3 0.14
31 0.15
32 0.15
33 0.15
4 0.14
5 -0.28
6 -0.28
7 -0.29
8 0.14
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
000629CF00000001

> <PUBCHEM_MMFF94_ENERGY>
14.8982

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.299

> <PUBCHEM_SHAPE_FINGERPRINT>
11046707 91 18272371949425127432
11137873 295 18186804673196559073
12363563 72 18410298020802423596
12553582 1 18340781385383240006
12633257 1 15123504852070173123
12824470 246 18413108346610790849
12892183 10 15482406269351031463
13583140 156 13686292452791044677
14123255 52 8935003676457615582
14123260 362 11386369231287345151
1420 369 18341897376927579614
14251764 38 10811071835971304366
15342816 4 18341344378249560836
15375462 189 18273497866738614768
1798214 20 18333446538935314178
1813 80 18200327600781887509
18186145 218 14201406009741891732
19107657 9 8430316818438128758
19784866 240 18410859888645853471
200 152 18260267438805137614
20112054 13 10663824091384086875
20281475 54 18410860983535615504
20361792 2 18341893021514197869
20374829 77 18334852818475340107
20645477 70 18116144648410405457
20671657 53 18339364175130424585
20871998 22 18340480183479963633
20871999 31 16515680039957820783
22485316 2 18411139147044925288
22646028 28 18410856547103235686
231179 274 10447932771889612934
23402539 116 18335984181976157140
23402655 69 12901538044679319446
23403322 49 18334292054639329342
23526113 38 17896035619128071225
23559900 14 18260821618752351828
25 1 10737278065295012692
270888 7 9079123253864149046
27216 239 11095876086291875063
351380 3 18343022211429422766
4028521 119 12685090393053483966
4072396 5 16701757046321979351
465052 167 18198349640157880671
4921388 177 15936422134262807563
5262128 65 16081665429853408774
76465 3 18412262860786904042
7970288 3 18413107273049373622
83771 10 18411702109867417740
85463 6 17988915656876786502

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
9.71
2.24
1.14
7.14
0.87
0.01
-7.94
-0.2
-0.33
0.26
-0.77
-0.03
-0.49

> <PUBCHEM_SHAPE_SELFOVERLAP>
603.135

> <PUBCHEM_SHAPE_VOLUME>
185.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
