NMPC 1645-β-cedrene (102432)
  -OEChem-12212300113D

 39 41  0     1  0  0  0  0  0999 V2000
   -0.7355    0.6307   -0.1616 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4512   -0.7764   -0.7870 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7171   -1.3821    0.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2333   -0.1548    0.8860 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0758    0.5607    1.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2656    0.7709   -0.1623 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8115   -1.4935   -0.8108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0243    1.7546   -0.9469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7470   -0.6629    0.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0999    0.8421    0.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4876    1.5121   -1.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2708   -2.4950    1.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8005   -2.0034   -0.8356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8386    1.7497    0.8520 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3404    1.1473    0.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1278   -0.6700   -1.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7411   -0.4777    1.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6666   -0.0176    1.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0824    1.5507    1.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5954    1.0870   -1.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7881   -2.5438   -0.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1939   -1.4761   -1.8402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1859    2.7137   -0.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4588    1.8608   -1.9486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7937   -0.7943   -0.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6540   -0.9591    1.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9805    2.4682   -1.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6635    0.8780   -1.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0955   -2.7787    1.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5663   -2.1925    1.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0290   -3.4021    0.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1679   -1.3100   -1.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6618   -2.3306   -0.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4081   -2.8776   -1.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6169    1.4527    1.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4378    2.7557    0.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9281    1.8035    0.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7759    0.6808    1.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9492    1.8684   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 11  1  0  0  0  0
  8 23  1  0  0  0  0
  8 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 15  2  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  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
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 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>
102432

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
3
5
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
10 -0.28
11 0.14
15 -0.3
38 0.15
39 0.15
4 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
3 3 12 13 hydrophobe
5 1 2 6 7 9 rings
8 1 2 3 4 5 8 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
0001902000000001

> <PUBCHEM_MMFF94_ENERGY>
62.5108

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.285

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 18202003200683412366
10948715 1 18343584040301154768
12326174 3 17531518793894131648
12423570 1 9941596757659963362
12491281 212 18343027700276034896
12524768 44 18265045826076541279
12808571 1 18041565865715024040
13024252 1 13696683997515157640
13140716 1 18337671893258871723
13172582 1 18115298016025429828
13380535 21 18343309132397764545
13380535 220 18268719311404577478
144361 1 18270126712131767818
14614273 12 18336248111700552397
14817 1 12419618159745317342
14993402 34 18043239335450375572
15076042 46 17976544132450821764
15490181 8 18191320457487892836
15775835 57 18273217508142431161
161256 15 18119530929565300644
16945 1 18058722640748928359
20511035 2 18200873951082030039
20525323 117 18340198687038381261
21501502 16 18271800186056558895
22344851 262 18408887342936363665
22344851 341 18339642243834105418
23236772 104 18341044207427766963
2334 1 18409446990054490799
23402539 116 18124580131778367854
23419403 2 13320400018632338796
23552423 10 18337106770263020871
23559900 14 18058453098257639350
241688 4 18264492780243961770
2748010 2 18336547114470245111
276578 36 18200892685745355521
305870 269 18335134272024648216
5084963 1 18044637918261489196
528886 8 18262225728880056680
54276843 12 17976238442353596263
68250623 7 18272937098175275967
7364860 26 18201157629134292398

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
3.81
2.43
1.18
0.25
0.87
0.05
-1.37
0.43
-0.24
-0.05
-0.1
-0.01
-0.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
657.965

> <PUBCHEM_SHAPE_VOLUME>
171.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
