NMPC 1606-Z-α-Bisabolene (5352653)
  -OEChem-12162311523D

 39 39  0     1  0  0  0  0  0999 V2000
   -0.7447   -0.5915    0.0814 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6286   -0.4488    1.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6171   -0.6620   -1.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5009    0.8084    1.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1476   -1.7917    0.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1341    1.0219   -0.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7357    0.3390   -1.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3641   -1.7847   -0.3949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4400   -2.9312    0.9658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2323    2.0419   -0.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0133   -0.6817   -1.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2046   -0.1193   -0.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3511    1.1092    0.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6264    1.4841    0.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3263    2.2064    0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1447    0.3253    0.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0213   -0.3974    2.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3116   -1.3012    1.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0587   -1.6597   -1.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9918   -0.4899   -2.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8908    1.6885    1.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2791    0.7392    2.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2294    0.5051   -2.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9696   -2.6848   -0.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1962   -3.8203    0.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5112   -2.7023    2.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4231   -3.2186    0.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0594    1.7503    0.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6332    2.1564   -1.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8599    3.0194    0.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3712   -1.1140   -2.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3093    0.0922   -1.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0361   -0.8173   -0.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3496    0.6621    0.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1037    2.3322    0.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4144    1.7673    1.8174 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9844    2.4439    1.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4465    1.9633   -0.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7651    3.1110   -0.4091 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  2  0  0  0  0
  5  9  1  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 11  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 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  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>
5352653

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 0.14
10 0.14
11 0.28
12 -0.29
13 -0.28
14 0.14
15 0.14
23 0.15
24 0.15
3 0.14
33 0.15
4 0.14
5 -0.28
6 -0.28
7 -0.29
8 -0.29
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 9 hydrophobe
3 13 14 15 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>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0051ACCD0000000F

> <PUBCHEM_MMFF94_ENERGY>
16.2796

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11127187 94 12031799028165523795
11137873 295 9871750165778609905
12006461 19 7925909296475473620
12077114 3 18334575797696330600
122479 349 18410575128003148662
12633257 1 18115011005268735568
14251764 30 12324515360704842656
14252887 29 9511160937755771150
15295992 7 18334584494799409226
15775835 57 18343301444295762533
17834072 32 18337394967106740676
18186145 218 18271539614717280966
18219364 16 18337968864519680456
19765921 60 18341604906623438795
20449540 30 18202568406006334563
20871998 22 9583509906627977998
20871999 31 12103854453097228739
21041028 32 17326611401813474834
21524375 3 18408880754577935558
21618674 25 18114182969922800945
21639500 275 18337387115568328767
22079108 93 18340219539600495451
22182937 141 18340212993416143435
23500284 214 18335422391421254166
25 1 18411140195180326574
27216 239 18116437127125061672
305870 269 18261388919132863810
4028521 119 18131351912267193536
449060 23 10303815384358115174
474 4 18412824681248471948
495365 180 17751921320463515927
526903 126 18273210936779112705
7364860 26 17974850571006776427
81228 2 17753632409111245931
83771 10 8718830903055059742
84936 182 18267863878457279169
90316 7 15357704084809145279
9981440 41 18057590152995744082

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
7.4
2.67
1.25
2.74
0.8
-0.03
-6.61
-0.2
0.23
-0.58
-0.46
0.2
0.65

> <PUBCHEM_SHAPE_SELFOVERLAP>
604.844

> <PUBCHEM_SHAPE_VOLUME>
184.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
