NMPC 1663-γ-cadinene (6432404)
  -OEChem-12162313073D

 39 40  0     1  0  0  0  0  0999 V2000
    0.0986   -0.2122   -0.2477 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2766   -0.4468    0.4477 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7439    1.0983    0.2909 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1953    0.7801    0.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0123   -1.6895   -0.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1676    1.2482   -0.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1996    2.2615    0.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5436    2.0858    0.7048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0521   -1.3820   -0.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0526    0.0816    0.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3757   -1.2598    0.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2922   -1.9175    0.7270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3170   -1.5446   -1.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0760    3.3546   -0.6834 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2701   -2.4577    0.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0670   -0.0644   -1.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0935   -0.5743    1.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8459    1.0131    1.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1229    0.6741    0.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4745    0.9156   -0.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3959   -2.5815    0.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6255    2.1845    0.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1416    1.2839   -1.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4083    2.0772    1.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2166    2.9220    0.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6514   -2.3831   -0.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3615    0.2382    1.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9641    0.0863   -0.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0843   -1.2047    0.4782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6933   -2.9136    0.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1070   -1.8756    1.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0574   -0.7730   -1.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7547   -2.4838   -1.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4283   -1.3786   -2.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0315    3.4994   -1.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6601    4.1417   -0.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7826   -2.4415    1.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0244   -2.4588   -0.5790 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7149   -3.3992    0.1480 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  9  1  0  0  0  0
  1 16  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 17  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 18  1  0  0  0  0
  4  8  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 21  1  0  0  0  0
  6 10  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  2  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  2  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 15  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
 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>
6432404

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 0.14
10 0.14
11 -0.28
14 -0.3
15 0.14
26 0.15
3 0.14
35 0.15
36 0.15
7 -0.28
8 0.14
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
3 5 12 13 hydrophobe
6 1 2 3 4 7 8 rings
6 1 3 6 9 10 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>
0062269400000001

> <PUBCHEM_MMFF94_ENERGY>
28.0595

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.24

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17688588690035373741
10967382 1 18050570934592035842
11578080 2 17273110588230472465
12553582 1 18340769363580511022
13140716 1 18339644438614913994
13380536 305 17760939832261317956
14790565 3 17760949723766906961
14817 1 8280248638149434855
14965852 173 18267302019953383410
15042514 8 18120944905971993011
15309172 13 17620201931531237448
16945 1 18121777502287612031
193761 8 18410858733136230792
20559304 39 18266184022263697178
20645476 183 17178310411910133886
20645477 70 17758386762452315195
20871998 184 18200878353175647055
21501502 16 18339645538469283336
21524375 3 17619909461590976201
2255824 54 17905892835212144119
23184049 29 18337669707447695362
2334 1 18411420639291078466
23388829 49 18198902711037265069
23402539 116 18126552428390427181
23419403 2 16608770204481693672
23463225 33 18411142441284639986
23526113 38 18043504279277714671
23552423 10 18123472953813316269
23559900 14 17550386238442001846
23598291 2 17626959921291162455
257057 1 18339348725752960438
2748010 2 18412542111017924318
34934 24 18410008827690575241
54173680 148 18265617572091589586
6338986 31 18199167628999588839
69090 78 17980193093599922352
7364860 26 18051133893177765177
81228 2 18266729208285233937
8809292 202 18193562172829507154

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
4.69
3.47
0.92
1.06
1.8
-0.22
-3.7
0.41
-0.13
-0.28
-0.53
-0.14
-0.41

> <PUBCHEM_SHAPE_SELFOVERLAP>
627.515

> <PUBCHEM_SHAPE_VOLUME>
178.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
