NMPC 615-b-Bourbonene (62566)
  -OEChem-12012306293D

 39 41  0     1  0  0  0  0  0999 V2000
   -0.3410    1.4901    0.0914 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1699    0.0302    0.2066 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6594    0.9655   -0.5215 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9761   -0.4096   -0.7505 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5890    0.0249   -0.3778 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6751    2.1962   -0.8008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9793    1.5036   -0.4314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8226    0.6623    0.4324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9293   -1.4227   -0.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4561    2.2024    1.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2282   -0.7818    0.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5395   -0.7993    0.4740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5935   -2.7084   -0.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0878   -2.2569    0.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9656   -0.6964   -0.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0843   -0.3650    1.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9836    1.4634   -1.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6813   -0.5750   -1.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5736   -0.3680   -1.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7193    3.2773   -0.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4531    2.0307   -1.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7604    1.7031   -1.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3375    1.8566    0.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6586    1.3512    0.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5519    0.7214    1.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5196    2.5435    1.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0968    3.0865    1.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8575    1.5650    2.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9099   -0.8112   -0.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7152   -1.2518    0.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5408   -0.4196    1.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6194   -3.0743   -0.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3009   -3.4291    0.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9551   -2.6702   -0.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8322   -2.8733    1.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1510   -2.3724    1.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0217   -1.0092   -1.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6415   -1.3383    0.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3549    0.3237    0.0131 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 10  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  8  1  0  0  0  0
  3 17  1  0  0  0  0
  4  9  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  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
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  2  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  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>
62566

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
11 0.14
13 -0.3
32 0.15
33 0.15
4 0.12
9 -0.25

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
3 12 14 15 hydrophobe
7 1 2 3 4 5 6 7 rings
7 1 2 3 4 8 9 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
0000F46600000001

> <PUBCHEM_MMFF94_ENERGY>
42.6676

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.476

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18342742939912917857
10967382 1 18337109072091119990
11132069 177 18410002222589887298
11769659 78 18408882970669907125
12251169 10 18412267237590693779
12382932 28 18342735225935577882
12423570 1 8818603972783951085
12553582 1 18335697226436982694
13024252 1 15141822591240079429
13027679 85 18413103987335146553
13140716 1 18339080500935143474
13172582 1 18341336600005654551
14128692 85 18335701680222811452
14178342 30 18195234753226845689
15001771 113 18410576184312006216
15076042 46 18128535951208156530
15375462 189 18261114071164090602
16945 1 18335416915227455029
20510252 161 18058166116109053056
20511035 2 18129373972569072573
20645477 70 17973995447793268703
20871998 184 18200307706661859078
21267235 1 18409739464527160774
21501502 16 18267025153286333039
22344851 341 18052827141053086552
22445834 79 18266184005421490051
22721475 48 18409167739865733574
232386 152 18342460378130036054
2334 1 18122062271641564222
23388829 49 18409729556295682028
23419403 2 17191439886104529404
23463225 33 18409450254266604519
23552423 10 18118968233088698965
23559900 14 18342449306532612754
2748010 2 18265607869717997134
2897 32 18264208187020832526
3312278 4 18410575072042064090
34934 24 18261664879402883552
427121 178 16123629223336161745
53812654 25 18201434804848642405
7364860 26 18197214956625848128

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
4.76
2.74
0.93
1.8
0.43
-0.14
2.08
-0.21
-0.1
-0.24
-0.03
-0.36
-0.55

> <PUBCHEM_SHAPE_SELFOVERLAP>
654.372

> <PUBCHEM_SHAPE_VOLUME>
173.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
