NMPC 1561-trans-α-Bisabolene (24798703)
  -OEChem-12162311373D

 39 39  0     1  0  0  0  0  0999 V2000
    1.2960   -0.3438   -0.4286 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6328    1.1008   -0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2436   -1.3192    0.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0803    1.4497   -0.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1357   -0.6683   -0.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0699    0.3693   -0.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6771   -0.8736    0.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8591   -0.1473    0.8839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7527   -1.6725   -1.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5176    0.7605   -0.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2915   -0.4274    1.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2126    0.6164    0.6757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3101    0.4337   -0.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8357   -0.8943   -0.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1199    1.6161   -0.5457 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4592   -0.4271   -1.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9575    1.8103   -0.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5283    1.2548    1.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9423   -1.4613    1.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1805   -2.3027   -0.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1489    1.6413   -1.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3488    2.3831    0.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4182   -1.6215    0.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3897    0.5664    1.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6056   -1.3545   -2.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8278   -1.8112   -0.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2752   -2.6496   -0.9357 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7909    1.1116   -1.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1781   -0.0760    0.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7112    1.5654    0.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3728   -0.3867    2.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5766   -1.4484    0.9853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9547    1.6395    0.9509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8734   -1.0217   -0.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2740   -1.7494   -0.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8118   -0.9440   -1.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1513    1.6486   -1.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1459    1.5430   -0.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7066    2.5686   -0.1978 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>
24798703

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
14
2
67
66
84
29
19
69
48
33
90
24
62
77
59
21
16
82
89
83
4
87
31
72
5
57
45
25
85
76
58
12
74
56
46
8
43
38
79
35
80
81
86
6
73
40
49
7
10
9
92
30
78
63
37
34
65
55
42
75
23
64
47
41
44
53
88
13
28
39
54
93
32
68
71
3
26
36
27
60
51
20
18
17
70
61
91
15
22
50
11
52

> <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>
1

> <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>
1

> <PUBCHEM_CONFORMER_ID>
017A65EF00000001

> <PUBCHEM_MMFF94_ENERGY>
14.9157

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11089746 13 18343298189296166368
11128504 68 15697996366316199128
11401426 45 18343301470049663953
11471102 20 18335141986244834650
117890 112 18040435468840428421
12119455 92 18409727348598063535
12236239 1 18272650156005715302
124424 183 18040722480050946449
12500047 106 17749394801160967443
12596602 18 13984675745506034853
128620 24 16702025274991600201
13583140 156 18261962950070202251
13675066 3 12829207780342278355
13922767 16 18333454239790369136
14251718 22 17846498170678494742
14251764 38 18260833657271792213
14252887 29 12612751289805701088
14350574 20 11239998962491156880
14897335 6 18201442492972224294
14993402 34 17989490722948774090
15048467 5 16950289515996882420
15375358 24 17822297889723408018
17834072 33 18412543240626179462
17834072 8 18343312461614565324
187816 3 16774080674127225211
200 152 18272932726209467153
20645477 70 18337391543922671626
20871999 31 18201708562776593423
231179 274 18408609153873047300
23402539 116 18343860017899087701
23402655 69 18342174432319424621
23559900 14 18334296418590099978
265663 24 18409165515389107475
3268164 11 16056884585489929449
34934 24 18408038524734411210
351380 180 18260828189730288461
3545911 37 18411423929241328067
42 15 9007057972124171067
4325135 7 18411420640230049375
58051976 378 17775288235923685565
8272917 22 18335702672197161746
83771 10 9583517603404233011

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
11.58
1.55
0.95
2.76
0.04
-0.09
3.97
1.19
0.19
0.31
0.55
-0.15
-0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
603.951

> <PUBCHEM_SHAPE_VOLUME>
185.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
