NMPC 1614-α-Bergamotene (86608)
  -OEChem-12162311543D

 39 40  0     1  0  0  0  0  0999 V2000
   -0.8734    0.9966    0.1389 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0594    1.1861   -0.8573 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8684    0.0780    0.9226 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9606    1.0808    0.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2363   -0.0013   -1.8202 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3911    0.3507   -0.4057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0080   -1.2808    0.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4649    2.2584    0.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1857   -1.2920   -1.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2577   -0.2159    0.7185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9417   -2.4923    1.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5176   -0.8303    0.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6844   -0.2146   -0.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9122   -0.8899   -0.6344 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8353    1.2665    0.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1003    2.1505   -1.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7413    0.0445    2.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9624    0.6653    0.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0942    1.9907    1.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4627    0.0068   -2.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2060    0.0738   -2.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2049   -0.4565   -1.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9609    1.0906   -0.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0087    2.0308    1.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2559    2.8471    0.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2930    2.9421    1.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2960   -2.2260   -1.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7191   -0.9920    1.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5076    0.5380    1.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7487   -2.4727    1.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9880   -2.5372    1.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0429   -3.4137    0.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4538   -1.8994   -0.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7518   -1.9636   -0.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7523   -0.7658    0.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1882   -0.4614   -1.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9197    1.7800    0.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760    1.7479   -0.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5861    1.4507    0.9072 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  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 17  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  9  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 10  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 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>
86608

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
35
9
38
22
24
8
36
25
26
17
37
23
31
10
16
5
30
32
21
6
13
4
29
18
14
15
3
28
33
11
19
1
34
12
7
20
27

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
10 0.14
11 0.14
12 -0.29
13 -0.28
14 0.14
15 0.14
27 0.15
3 0.12
33 0.15
5 0.14
7 -0.25
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
3 13 14 15 hydrophobe
7 1 2 3 4 5 7 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
0001525000000002

> <PUBCHEM_MMFF94_ENERGY>
39.9929

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
11127187 94 18260822726452734343
12077114 3 10519718781896769610
12173636 292 18187642445154018341
12423570 1 12846982893760914885
12932764 1 17458058253490205256
13024252 1 12901552330009532205
13296908 3 18343301496283509354
14115302 16 18260839206163101885
15309172 13 15410895163015504316
16945 1 18041543789751908257
18186145 218 18113898265172816744
200 152 18272923925842531292
20279233 1 14836400311875327508
20645476 183 18041277660619499619
20871999 31 18336535067245170509
21061003 4 18200883996704528523
21524375 3 17480583750250294321
23402539 116 17775278319060957453
23557571 272 18339655511415077726
23559900 14 18411413991504474922
4175511 318 17676766491778946071
4921388 177 18187654608622895114
8809292 202 18410016528857035418
9709674 26 18271249322479050206

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
6.99
2.05
1.25
10.93
0.23
0.3
1.07
1.16
-1.1
-0.65
-0.91
0.16
0.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
632.475

> <PUBCHEM_SHAPE_VOLUME>
181.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
