NMPC 046-(E)-α-bergamotene (12300069)
  -OEChem-10062319013D

 39 40  0     1  0  0  0  0  0999 V2000
    0.6883   -0.3945   -0.2133 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7712   -1.5182   -0.1721 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5493    0.2889    0.8965 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8733   -1.1771    1.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0242   -1.1532   -0.9853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7494   -0.7810    0.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7352    0.9885    0.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7169    0.0983   -0.4122 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6535    0.3747   -1.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5869    0.4372    0.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8317    2.3213    0.3743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0125    0.0801    0.8190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0808    0.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4842   -0.2545    0.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296    0.5717   -1.4278 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4060   -2.5247   -0.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0253    0.8776    1.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8459   -1.3463    1.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1167   -1.6437    1.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7986   -1.0474   -2.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7368   -1.9865   -0.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7881   -1.5076    0.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2064   -1.2935   -0.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2434    0.6298   -1.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4784   -0.2196    0.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6151    0.6721   -1.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1600   -0.2152   -2.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1038    1.3167   -1.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5628    1.2270   -0.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1683    0.9027    1.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0800    2.9206    0.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6701    2.8432   -0.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1747   -0.2641    1.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8395   -1.0916   -0.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1581    0.5960    0.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5460   -0.5558    1.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4492   -0.1243   -2.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8969    0.6153   -1.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3777    1.5627   -1.5553 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  9  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  8  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  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  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>
12300069

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
7
8
4
3
12
6
5
9
10
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
10 0.14
11 -0.3
12 -0.29
13 -0.28
14 0.14
15 0.14
3 0.12
31 0.15
32 0.15
33 0.15
7 -0.25
8 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
3 13 14 15 hydrophobe
7 1 2 3 4 5 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
00BBAF2500000001

> <PUBCHEM_MMFF94_ENERGY>
45.0365

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10646746 165 17459177517540914877
11471102 20 18342742914306540328
12500047 106 17748826323816738091
12616999 72 16056609767353740253
12932764 1 18186517692166908827
13296908 3 17676204633221834847
14178342 30 17168704279096590659
16945 1 18200329766157183986
18186145 218 18408040689392608099
18915474 69 17203603809196639317
19050596 39 16200429152921968791
20233049 118 15574722391006037894
20279233 1 17458068161948069915
20281475 54 17346310506145922079
20645477 70 18342179925377238263
21730867 7 18409168809296434699
2255824 54 18202284675887405294
22892500 29 18408880741782496524
231179 274 18261387871287327176
23402539 116 17489870401604260081
23402655 69 17846501396267739809
23557571 272 17894633647793092829
23559900 14 18272370862783038554
3060560 45 18342459227369282414
3286 77 18114736023875998586
4047638 21 18412830209039927298
474 4 18266459986913989896
522135 26 17989489606273231163
5281201 14 18342462500018239357
542803 24 18201723942664207057
633830 44 18272090466211903599
9999458 23 18412830200597867878

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
8.8
1.48
1.25
12.45
0.44
0.23
0.87
0.37
-1.77
-0.13
0.05
-0.03
0.49

> <PUBCHEM_SHAPE_SELFOVERLAP>
630.756

> <PUBCHEM_SHAPE_VOLUME>
181.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
