NMPC 1560-Trans-α-Bergamotene (6429302)
  -OEChem-12162311373D

 39 40  0     1  0  0  0  0  0999 V2000
   -0.6798    0.4663   -0.1692 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7434    1.5465    0.1928 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5346   -0.4762    0.7381 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7988    0.8213    1.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0477    1.4084   -0.6121 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7561    0.7380    0.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7736   -0.9713    0.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6471    0.0735   -1.6359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4917   -0.0357   -0.6009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5728   -0.5531    0.3438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1197   -2.4193    0.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9948   -0.3127    0.7702 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0798   -0.1528   -0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4784    0.0853    0.4832 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9545   -0.2181   -1.5104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3813    2.5790    0.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0152   -1.2674    1.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7554    0.8730    2.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0187    1.0886    2.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9149    1.7644   -1.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8294    2.0249   -0.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7985    1.2344    1.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2341    1.4435   -0.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0483    0.7885   -2.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1958   -0.9145   -1.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6014    0.0241   -2.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4028   -0.2971   -1.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5492   -1.1140   -0.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1356   -1.2324    1.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0408   -2.6459   -0.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2623   -2.7242    1.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3151   -3.0236   -0.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1388   -0.2476    1.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1467   -0.7087    0.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8549    1.0464    0.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5208    0.1026    1.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9290   -0.1547   -1.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4938    0.6206   -1.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3967   -1.1478   -1.8831 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>
6429302

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <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>
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>
00621A7600000001

> <PUBCHEM_MMFF94_ENERGY>
41.6653

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 17822287963901285348
10680689 15 18334584520780066632
11315181 36 18333166172624408664
11543360 7 18260834829918247348
12173636 292 18191016816153527125
12500047 106 18336537223186942477
13024252 1 15936413317096024489
13214271 11 18343577439184217292
13296908 3 17561085774452103040
13675066 3 10809344434351858080
14004511 7 10303816466974599538
14943859 89 9223235152020676327
16945 1 18262219068082067409
18186145 218 18201167563963178346
190213 19 18131352994983742708
19107657 162 18059859475932929814
19433438 15 17385726876688056526
1986462 14 18341898476391292682
200 152 17167858677798729106
20279233 1 18272370845877034230
20300324 65 18113899381347336138
20645477 56 18335981957093933741
20645477 70 16558469661330813876
20871999 31 17968083249263586207
21061003 4 17131552838193467211
22485316 2 18335134276704782826
23402539 116 16081359748557152702
23557571 272 18201721713291824376
23559900 14 18338785827408108536
4175511 318 18260824865404242925
573450 72 18114450185465567162

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
8.8
1.5
1.27
12.5
0.52
0.22
1.27
0.41
-2.09
-0.1
0.18
-0.12
0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
632.032

> <PUBCHEM_SHAPE_VOLUME>
181.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
