NMPC 1562-trans-γ-Cadinene (6429304)
  -OEChem-12162311383D

 39 40  0     1  0  0  0  0  0999 V2000
   -0.1764   -0.3708   -0.4829 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5310    0.3336   -0.2333 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8797    0.6918   -0.9213 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3000   -1.2097    0.7280 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2568    0.0152   -1.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4151    1.3920    0.8747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6719   -0.6390    0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8802    1.9232   -0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7201   -0.7618    0.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6775   -1.7730    0.5040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1607    2.2094    0.7843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9952    0.1112    0.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7613   -1.7092   -1.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0468    2.8679   -0.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9504   -3.0808    0.6201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2754   -1.0512   -1.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7833    0.8660   -1.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5837    1.0613   -1.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4091   -2.0220    0.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3309   -0.6019    1.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0218    0.7471   -1.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1868   -0.6786   -1.9587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4589    0.9317    1.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2584    2.0893    0.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4995   -1.1455    1.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8922   -0.0809    0.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6805   -1.2429   -0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1285    3.0984    1.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8289   -0.5925    0.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1923    0.7308   -0.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0197    0.7518    1.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6680   -2.3114   -0.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8006   -1.2658   -2.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9224   -2.4101   -0.9799 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2343    3.1458   -1.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9502    2.4086    0.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8695    3.7951    0.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1808   -3.7957    0.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9498   -3.4656    0.4470 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  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 17  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 18  1  0  0  0  0
  4 10  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  9  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 11  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 25  1  0  0  0  0
  8 11  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 15  2  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>
6429304

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
5
7
1
3
6
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
10 -0.28
11 -0.29
14 0.14
15 -0.3
28 0.15
3 0.14
38 0.15
39 0.15
4 0.14
6 0.14
8 -0.28
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
00621A7800000002

> <PUBCHEM_MMFF94_ENERGY>
26.6659

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.296

> <PUBCHEM_SHAPE_FINGERPRINT>
12138202 97 17396979531884220532
12553582 1 18339920416139435175
13132413 78 18339920411701789717
13140716 1 18266180719428650115
13380535 76 17835801172544814908
14761567 1 18116456875448004998
14817 1 13854390974735034496
15001771 113 18046911476569497438
15076042 46 17401490343004228504
15375462 189 18410017628416259315
15490181 8 17618222153349853421
15852999 172 17390203151718107059
16945 1 18408039619460461103
19765921 60 18053950829178326801
20559304 39 18410296873951372411
20645477 70 18271807990608287159
20871998 184 17112419909619431216
21501502 16 18198902694405827349
21524375 3 17766553934227258532
22112679 90 18124889957718122136
22344851 341 18269836591422670761
22445834 79 18410580543835674011
2255824 54 18263928898240342069
2334 1 17979079610453899947
23388829 49 18412539894893927280
23402539 116 18343014489605576398
23419403 2 17029041997655193628
23526113 38 16980422941889636800
23552423 10 18339360876526794173
23598291 2 18202004382390249863
257057 1 18192138300860232978
2748010 2 17829344814322539602
2871803 45 17694212675359405151
305870 269 18193269913168635181
34934 24 18343862216853654517
53812654 25 18270394980289648139
63268167 104 18261116218578861143
6338986 31 18267009583861248751
6992083 37 17691414013906520146
7364860 26 18411697711810136227
81228 2 17763449630654680249

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
4.62
3.12
1.02
3.77
0.15
0.09
-1.37
0.34
-2.23
-0.65
-0.04
-0.07
-0.91

> <PUBCHEM_SHAPE_SELFOVERLAP>
627.996

> <PUBCHEM_SHAPE_VOLUME>
177.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
