NMPC 1620-α-calacorene (12302243)
  -OEChem-12162311563D

 35 36  0     1  0  0  0  0  0999 V2000
   -1.1927    0.8021   -0.6689 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7773    1.4586    0.5879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1166   -0.3043   -1.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1937    0.2615   -0.3732 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3671   -1.0796    0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9574   -1.6048   -0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8106   -1.9796    0.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8707    2.5869    1.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1851    1.9743    0.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3019    1.1198   -0.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6620   -1.5191    0.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5781    0.6600   -0.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6979   -3.2984    0.8279 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7572   -0.6568    0.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7481    1.5794   -0.2435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1103    1.5569   -1.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8479    0.7303    1.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8541   -0.5017   -2.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1694   -0.0169   -1.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8197   -2.2661   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6271    3.2888    0.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3731    3.1673    1.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0500    2.2197    1.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2343    2.5411   -0.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5175    2.6414    1.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9214    1.1662    0.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1720    2.1470   -0.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8488   -2.5406    0.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0072   -3.9660    0.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6635   -3.8130    0.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3455   -3.1590    1.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7468   -1.0291    0.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6752    1.0258   -0.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6266    2.2846   -1.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8585    2.1453    0.6869 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  4  1  0  0  0  0
  1 16  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 17  1  0  0  0  0
  3  6  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  2  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  2  0  0  0  0
  6 20  1  0  0  0  0
  7 13  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  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 12  2  0  0  0  0
 10 27  1  0  0  0  0
 11 14  2  0  0  0  0
 11 28  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12302243

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 0.14
10 -0.15
11 -0.15
12 -0.14
13 0.14
14 -0.15
15 0.14
20 0.15
27 0.15
28 0.15
3 0.14
32 0.15
4 -0.14
5 0.03
6 -0.29
7 -0.17

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
3 2 8 9 hydrophobe
6 1 3 4 5 6 7 rings
6 4 5 10 11 12 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
00BBB7A300000002

> <PUBCHEM_MMFF94_ENERGY>
42.8668

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.246

> <PUBCHEM_SHAPE_FINGERPRINT>
108231 29 17544480112156915914
10967382 1 18122342367817533388
12423570 1 9286085272631987599
12491281 212 18408608058714493568
12532896 13 18411428279958685949
13027679 85 17906454685880738997
13140716 1 18337105649007336658
13172582 1 18047463440017681186
14614273 12 18115011022036589966
14617773 55 18272356560494132431
14761567 1 18192414484315922398
14787075 74 18342177774189012001
14817 1 11915431970406063423
15309172 13 18261959522549065028
15490181 8 18339642239739656462
15775835 57 18341054016811791684
15906896 17 18343585161588351623
16945 1 18116427244415785102
19591789 44 17474394573849349518
20510252 161 18339926029481881851
20525323 117 18340201998537307318
21029758 11 17690839390290406599
21061003 4 17692261050198022874
21501502 16 18410289216420329086
21524375 3 18128537059336430381
22802520 49 17987822742651067358
23236772 104 18412259540919654525
2334 1 18410005537671624054
23419403 2 17257061188154770629
23559900 14 18343584062873477452
2748010 2 18334577901861196494
3312278 4 18046343299730619198
353137 74 18262789778334582286
430814 3 18125720080591709779
5255222 1 16318092654738263614
528862 383 17833267524134130963
7364860 26 17622448242539839159
81228 2 18266748058875499467
9999458 23 18048892792211958573

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
4.47
3.22
0.95
2.63
1.24
0.02
-2.43
0.27
-1.41
-1.14
-0.36
-0.07
-0.61

> <PUBCHEM_SHAPE_SELFOVERLAP>
649.768

> <PUBCHEM_SHAPE_VOLUME>
170.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
