NMPC 653-Beta bisabolene (10104370)
  -OEChem-12012306573D

 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>
10104370

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <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>
1

> <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>
009A2E3200000001

> <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

$$$$
