NMPC 710-Cadinene (3032853)
  -OEChem-12012308473D

 41 42  0     1  0  0  0  0  0999 V2000
    0.1164   -0.2562    0.1643 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3818   -0.1715    0.5467 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8512    1.0300    0.6301 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2407    2.2989   -0.0115 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0174    1.0948   -0.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8362   -1.4882    0.7442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2597    2.3674    0.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1803   -1.3976    0.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3076   -1.5671    0.2842 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3452    0.9362    0.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4845    2.4154   -1.5217 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9916   -0.2259    0.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6194   -1.3090    0.5937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1415   -1.5291   -1.4240 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4268   -2.1983   -1.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2047   -0.3069   -0.9259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4475   -0.0992    1.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6967    1.1282    1.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136    3.1771    0.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0466    1.2234    0.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0564    1.0530   -1.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3350   -2.4193    0.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8056   -1.4364    1.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7181    3.2293   -0.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3768    2.5400    1.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7543   -2.3031    0.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8375   -2.2199    0.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9237    1.8553    0.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0498    3.3450   -1.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5549    2.4414   -1.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0417    1.5896   -2.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0722   -0.2132    0.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2139   -0.5680    0.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1211   -2.2735    0.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6597   -1.0762    1.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6702   -0.7298   -1.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6517   -2.4574   -1.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1292   -1.6127   -1.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9363   -1.5915   -1.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4780   -2.3134   -1.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9706   -3.1940   -1.1197 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  6  1  0  0  0  0
  1 16  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  3 18  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  9  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 26  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  2  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3032853

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
10 -0.29
12 -0.29
28 0.15
3 0.14
32 0.15
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
3 8 13 14 hydrophobe
6 1 2 3 4 5 7 rings
6 1 3 6 9 10 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
002E471500000001

> <PUBCHEM_MMFF94_ENERGY>
31.6614

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.24

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17759237792408645493
10967382 1 18194119852657245507
11322862 65 17836935498876513279
11578080 2 17416095474126735009
116883 192 18340764849901692229
12524768 44 18340202973236375163
13140716 1 18266172842532508458
14251711 518 18337944602255018171
14614273 12 17971742277525592196
14817 1 17979645536856613844
15001771 113 18411143506447377808
15490181 7 17612583437084712056
161256 15 18413390934195040538
16945 1 18200865279300297432
19868273 325 18335144133121853606
20559304 39 18196379336557813417
20645476 183 17249231106402951678
20645477 70 17975687609236730983
20871998 184 18200311005233606911
20871998 22 18412270536067769363
21501502 16 18338233752712378456
21524375 3 17107909730154904289
22721475 48 18340765927632424400
22802520 49 18198063577659874538
22889148 1 17683228175691791670
2334 1 18409445881958151354
23388829 49 18268424814081711361
23402539 116 18335128809248513714
23419403 2 16755421987616258153
23557571 272 18340211787031733334
23559900 14 17405987359117842542
241688 4 18334856069739398192
2748010 2 18338228280438746571
3071541 250 18264505016753364211
5255222 1 17903352611402241616
5845 1 11679153643104806737
7364860 26 18196374946811326849
81228 2 18264482880291551809

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
4.44
2.98
1.13
0.86
1.09
0.44
-2.71
-0.25
-0.1
0.75
0.02
-0.06
0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
622.773

> <PUBCHEM_SHAPE_VOLUME>
180

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
