NMPC 1619-α-Cadinene (12306048)
  -OEChem-12162311563D

 39 40  0     1  0  0  0  0  0999 V2000
   -0.0493   -0.2559    0.2381 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3503   -0.2786   -0.4260 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8162    1.0123   -0.2498 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2026    1.0239    0.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430    0.9685    0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1777   -1.5280   -0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0009    2.2805   -0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8845   -1.4989    0.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0199   -0.2036   -0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3373    2.2318    0.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2243   -1.4811   -0.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4965   -1.5021   -0.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4259   -1.6330    1.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    3.6026   -0.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0189   -2.7383   -0.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0858   -0.1584    1.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2080   -0.2303   -1.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9806    0.9284   -1.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7735    1.9190    0.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0926    1.0392    1.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9729    1.1398   -0.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5771    0.8700    1.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6459   -2.4243   -0.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3882   -2.4633    0.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4588   -0.0157   -0.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8532   -0.3238    0.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9004    3.1531    0.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1876   -0.7387   -0.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0075   -2.4663   -0.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3323   -1.3318   -1.9424 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1401   -0.9005    1.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8737   -2.6123    1.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5122   -1.5881    1.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0177    4.4479   -0.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3509    3.7143    0.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3358    3.6825   -0.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3815   -3.6269   -0.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5909   -2.6793   -1.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7186   -2.8823    0.5477 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  8  1  0  0  0  0
  1 16  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 18  1  0  0  0  0
  4  9  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 10  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 23  1  0  0  0  0
  7 10  2  0  0  0  0
  7 14  1  0  0  0  0
  8 11  2  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 15  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 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>
12306048

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 0.14
10 -0.29
11 -0.28
14 0.14
15 0.14
24 0.15
27 0.15
3 0.14
5 0.14
7 -0.28
8 -0.29
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
3 6 12 13 hydrophobe
6 1 2 3 5 7 10 rings
6 1 3 4 8 9 11 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>
00BBC68000000001

> <PUBCHEM_MMFF94_ENERGY>
26.8493

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.241

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17617938475144278933
10967382 1 17906735056839851437
11578080 2 17315046932387059404
11680986 33 18340766052439728977
12553582 1 18409730625495132083
13140716 1 18410291402242165507
14178342 30 18197494245543612793
1420 336 18410013195767182883
14790565 3 17907878213973866480
14817 1 13666206449741621517
15001771 113 18411426119553160689
15375462 189 18114751438418873434
15442244 35 18341056289302775771
15669948 3 18119532037877963358
16752209 62 17976253543447974999
16945 1 18194960747087317158
17990270 104 18267584791529955047
193761 8 18411419505383237268
19591789 44 17331973720338051879
19868273 325 18410579444128938910
20510252 161 17911236118305405448
20559304 39 18123188162942498547
20645476 183 17539993679561183630
20645477 70 17978784937676549255
20905425 154 18341336677505269068
21501502 16 18411141380406573319
21524375 3 17256802824444792304
2255824 54 17762059139451331509
23184049 29 18409724058447516226
2334 1 18338234980714432715
23388829 49 17911223237550570519
23402539 116 18127680548821625239
23419403 2 17395802904187288164
23526114 1 18339366386785173270
23530152 11 16897931059554491469
23552423 10 18121501520943318599
23557571 272 18057892329946728470
23598294 1 17975698285960322770
241688 4 18410294696376618881
257057 1 18338220635418136627
2748010 2 18411696612382898125
3060560 45 17690840489822776508
3071541 250 18266750249483212039
33824 294 17617092946782643747
34934 24 18410851092178239244
352729 6 17328583921372988760
54173680 148 18266743489173007094
6338986 31 18337936948565254803
6992083 37 18199206047798302987
7364860 26 18125723636613653698
7832392 63 18412267267908588041
81228 2 18267859480447580899

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
4.69
3.65
0.84
0.25
2.28
0.13
-3.67
-0.32
-0.92
-0.11
0.46
-0.29
-0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
628.293

> <PUBCHEM_SHAPE_VOLUME>
177.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
