NMPC 1643-β-Bulnesene (12302131)
  -OEChem-12162312573D

 39 40  0     1  0  0  0  0  0999 V2000
   -0.6832   -0.6971    0.1258 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7335   -1.7739   -0.2299 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4703    0.6031    0.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0519   -1.1597    0.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9293    0.2902   -0.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5289   -0.7957   -0.8146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9639    1.8439    0.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6852    0.0712   -0.3879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4673   -3.1209    0.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4865    2.0957    0.5317 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4947    1.5624   -0.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7937    3.0955    0.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8438   -0.4619    0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0422   -1.9446    0.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0119    0.3919    0.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3704   -0.8277    1.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7700   -1.9194   -1.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1619   -1.2197    1.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9176   -1.6521   -0.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6080    0.9207    0.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1658    0.3865   -1.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2327   -0.4829   -1.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8135   -1.8443   -0.9366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5182   -3.5452    0.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4229   -3.0313    1.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2619   -3.8329    0.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6474    3.1787    0.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6900    1.6932    1.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4295    2.1166   -0.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1656    1.8093   -1.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8564    3.6048    1.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8127    2.9095   -0.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3333    3.7785   -0.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2658   -2.3716   -0.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8807   -2.1883    0.7950 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1762   -2.4535    0.5687 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8030   -0.2000    0.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4551    0.8713   -0.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7271    1.1540    1.1574 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 16  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 17  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  2  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  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 31  1  0  0  0  0
 12 32  1  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>
12302131

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
6
8
4
1
2
5
7
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 0.14
10 0.14
11 0.14
12 0.14
13 -0.28
14 0.14
15 0.14
3 -0.28
5 0.14
6 0.14
7 -0.28
8 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
3 13 14 15 hydrophobe
5 1 2 3 4 5 rings
7 1 3 6 7 8 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
00BBB73300000006

> <PUBCHEM_MMFF94_ENERGY>
31.2675

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.247

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18267024044899959911
11680986 33 17980756366134657875
12251169 10 18341337802501792331
12382932 28 18340768238520346282
12553582 1 18338806739514065302
13140716 1 18196094566929704184
13380535 76 17909545056500015189
14115302 16 18187369864880270679
1420 336 18336830766990379362
14614273 12 17973161734405655861
14817 1 14936526405929060517
15442244 35 18265331712311907266
16752209 62 18265328417628723735
16945 1 18410018744717216740
17804303 29 18053386500999332990
17990270 104 17762053637640228523
19591789 44 16682043532147154062
20510252 161 18271243811560957001
20645476 183 17899446123887401284
20711985 365 18338235938687429006
20871998 184 18202002109851435772
21029758 11 18341603871889475351
21501502 16 18050573138195251175
21524375 3 17839175208457870173
232386 152 18338803415472875774
2334 1 17907581680708849493
23402539 116 18343291574977809679
23463225 33 18339082695436428796
23526114 1 17906454677222232630
23552423 10 17546168962127826191
23557571 272 18201450151452651860
23559900 14 18341607067614220818
257057 1 18268420416145846703
2748010 2 17979651034562471325
3312278 4 18336549420999590582
33824 294 16536797595162637947
34934 24 18339916121113727094
43471831 8 17975414611981903563
58807428 26 17906453221027918162
7364860 26 17908140236963675913
81228 2 18341066137272492857
8809292 202 18335703904942232114
9709674 26 18342739568553858510

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
5.21
3.27
0.74
3.47
0.23
-0.03
-1.28
0.46
-1.77
0.4
0.08
-0.01
0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
630.525

> <PUBCHEM_SHAPE_VOLUME>
176.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
