NMPC 737-Cedrene (521207)
  -OEChem-12012309093D

 39 41  0     1  0  0  0  0  0999 V2000
   -0.7717   -0.6222    0.1509 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4196    0.7663    0.7899 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7550    1.3424   -0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2183    0.0963   -0.8999 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1328   -0.5513   -1.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3048   -0.7000    0.1900 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7472    1.5377    0.8550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0828   -1.7786    0.9185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7350    0.7547   -0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329   -0.9132   -0.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3399    2.4745   -1.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8549    1.9217    0.8357 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4158   -1.7737    0.7387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9407   -1.6376   -0.8258 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5178   -0.9171   -0.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0765    0.6265    1.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7539    0.3729   -1.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7059    0.0679   -1.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0246   -1.5378   -1.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6203   -1.0195    1.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6870    2.5888    0.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1051    1.5255    1.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4624   -2.7440    0.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3157   -1.7160    1.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7685    0.9224    0.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6561    1.0610   -1.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1659    2.7256   -1.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5195    2.2111   -1.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0855    3.3914   -0.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1986    1.2028    1.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7242    2.2371    0.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4854    2.7971    1.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9884   -2.5043    1.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5802   -2.6622   -0.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0292   -1.6471   -0.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7283   -1.3334   -1.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0142   -1.6708    0.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9472    0.0562   -0.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7552   -1.1377   -1.3432 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 11  1  0  0  0  0
  3 12  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 13  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 13  2  0  0  0  0
 10 15  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 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>
521207

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
10 -0.28
13 -0.29
15 0.14
33 0.15
4 0.14
8 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
3 3 11 12 hydrophobe
5 1 2 6 7 9 rings
8 1 2 3 4 5 8 10 13 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>
0007F3F700000001

> <PUBCHEM_MMFF94_ENERGY>
58.3184

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.283

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 18130504222977086040
11132069 177 18268990895551503842
11680986 33 18120659286409857362
11806522 49 18341044237213248950
12423570 1 14825997093155654356
12491281 212 17701839707947154968
13024252 1 17096666300427211494
13132413 78 18264216828495136076
13172582 1 18126020264440901617
13380535 220 18411704287542378941
14128692 85 18343021107606639363
144361 1 18272378589180829648
14761567 1 17902254508249354214
14817 1 16029580825348395948
14993402 34 18198059179660596029
15001771 113 18412826889030363259
15490181 8 17902234738520256201
15775835 57 18192441770348694217
16945 1 18058456421485516579
19868273 325 18340488842123054078
20511035 2 18270412718235529388
21501502 16 18271250511789046753
22112679 90 18340784649252462348
22344851 341 18341322379231781337
2334 1 18337957899341592401
23388829 49 18188778227848920804
23419403 2 16761056946116993665
23552423 10 18337112379574452073
23559900 14 18269276764839206822
241688 4 18335984190102147600
2748010 2 18336547208748424857
5084963 1 18339368568665521693
528886 8 17386295302371527407
63268167 104 18263084318643862595
68250623 7 18201157757898876247
7364860 26 18200874096852429208

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
3.91
2.42
1.13
0.04
0.75
0.1
-1.24
0.3
-0.26
-0.1
0.01
0.07
-0.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
659.045

> <PUBCHEM_SHAPE_VOLUME>
171

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
