NMPC 1615-α-Bisabolene (86597)
  -OEChem-12162311553D

 39 39  0     1  0  0  0  0  0999 V2000
    1.3013    0.7205    0.4238 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3715   -0.7777    0.7408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1096    1.0317   -0.8471 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8197   -1.2356    0.9423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1183    1.1801    0.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7784   -0.6790   -0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388    0.3355   -0.8928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9057    0.6636   -0.6823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5335    2.2181    1.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1331   -1.3208   -0.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3379    0.9983   -0.9917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1934   -0.2370   -1.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9697   -0.7417   -0.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7732   -1.9932   -0.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1209   -0.1628    1.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7749    1.2556    1.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9336   -1.3723   -0.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7932   -1.0095    1.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2814    2.1147   -0.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5739    0.7594   -1.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8422   -2.3317    0.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1610   -0.9309    1.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1498    0.6979   -1.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4809   -0.0791   -1.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5620    2.5617    1.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4428    1.8167    2.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1120    3.0993    1.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6329   -1.2339    0.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7805   -0.8561   -0.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0408   -2.3826   -0.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7625    1.7381   -0.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3746    1.4658   -1.9838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1627   -0.7692   -1.9804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6443   -2.3877   -1.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4698   -2.7769    0.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8396   -1.7910   -0.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1562    0.1530    1.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4769    0.7022    1.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8639   -0.9136    2.0808 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  3  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>
86597

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
17
63
26
116
8
107
119
23
104
37
78
56
32
118
19
31
83
93
27
84
51
55
102
6
121
28
50
94
108
45
71
46
89
117
11
43
114
18
122
67
70
62
115
10
4
12
29
73
103
64
57
120
40
80
44
14
97
3
101
35
54
34
110
42
79
86
69
2
38
16
76
21
98
5
66
99
25
91
30
49
7
96
106
15
53
72
75
58
85
39
112
87
47
13
33
41
77
100
36
22
90
24
68
113
60
105
52
82
61
74
59
48
9
111
65
20
109
95
88
92
81

> <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>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0001524500000001

> <PUBCHEM_MMFF94_ENERGY>
14.848

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 12973597846404453191
11046707 91 18412824681522564255
11543360 7 16950282901251315828
11806522 49 18334854996609295596
12119455 92 9223235126287958345
12670546 177 15719398338575808662
12892183 10 15123520198299233527
13103583 49 17916883395178742323
13533116 47 18054507178574109715
13583140 156 12463558578676300229
13675066 3 15482680086749148165
13705890 14 17967529060827092892
13740256 8 18342175596028682550
14123255 352 10087650286305112739
14251764 30 17775297066139628438
14252887 29 17561083618141234846
14576447 43 18040994025548747066
15188451 53 16271351033380103991
15239191 94 18409163324992579807
15375462 189 18410857672368680803
15527383 91 17418372514851119793
18186145 218 14923943457580177901
18915474 69 18261111919422372463
193927 3 18410864234989311230
19422 9 18411423933794829693
200 152 18259990348990068864
20281475 54 18410293648826435637
20671657 53 18259988166988725916
20871999 31 17022892437890254183
21499 59 11386361535122922553
21713013 43 17967523580364473015
221490 88 17895202146369344378
22950370 63 18272096006155336511
231179 274 10015580631898310158
23402539 116 18340205194182814580
23402655 69 16878779379527632340
2871803 45 17749100119507922127
328317 168 12107789613887460471
3286 77 18200873010800560239
351380 180 12319457671572509779
4028521 119 13695587754310034223
4259306 186 18187358848632398431
465052 167 18270966877098200223
548570 60 10663822975072690279
633830 44 14201953437646536301
83771 10 18412824698533732309

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
10
1.84
1.23
1.4
0.14
-0.14
-6.78
0.69
0.52
-0.34
0.45
0.26
-0.47

> <PUBCHEM_SHAPE_SELFOVERLAP>
603.906

> <PUBCHEM_SHAPE_VOLUME>
185.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
