NMPC 1623-α-Cyperene (91750213)
  -OEChem-12162312043D

 39 41  0     1  0  0  0  0  0999 V2000
   -0.0178    0.1143    0.6150 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0974   -1.0083    0.4815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4336   -0.8252   -1.0356 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6537    1.5460    0.4916 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8077   -0.2097   -0.6079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0384   -0.7387   -1.7208 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0290   -0.0185    1.7330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2226    0.4743   -1.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4747    1.7250   -0.8098 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4001    0.1634    1.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1241   -0.1904   -0.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5931   -2.4120    0.8618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3852   -0.7959    1.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3355    2.7183    0.5934 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2201   -0.5427   -1.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0041   -1.6736   -1.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3366    1.6753    1.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0393   -0.0873   -2.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3008   -1.7377   -2.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0114   -0.9987    2.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8842    0.7061    2.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2125    0.4254   -0.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4244    0.5754   -2.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8023    2.0403   -1.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1880    2.5497   -0.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1386   -0.5072    1.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7649    1.1919    1.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3149   -3.1722    0.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3605   -2.6676    0.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4731   -2.5284    1.9441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1460   -1.5396    1.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8474    0.1877    1.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1572   -0.9200    2.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0927    2.6826   -0.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8436    2.7371    1.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1947    3.6727    0.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9089    0.3005   -1.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8394   -0.7973   -2.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7823   -1.4030   -0.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 16  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  2  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 10  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 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>
91750213

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 0.14
10 0.14
11 -0.28
15 0.14
5 -0.28
6 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
3 2 12 13 hydrophobe
5 1 5 7 10 11 rings
8 1 2 3 4 5 6 8 9 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>
0577FF4500000001

> <PUBCHEM_MMFF94_ENERGY>
62.0044

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.285

> <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 18341033152066220933
10702982 57 17825111406739798830
10863032 1 18043264443549547931
12423570 1 17268304678265069719
12524768 44 18059562650669100832
13024252 1 12613047127052738270
13299463 15 16987423201520800716
13380536 261 17907841925799366157
141345 1 17172675483188592049
144361 1 17631712903345453205
14817 1 18261402169101541271
15557651 10 17844255033745241529
16945 1 17676773179090550362
19837323 101 18263935340722986340
21524375 3 17477777775343849280
22802520 49 18129385904046061100
23236772 104 16660944260402286326
23419403 2 18264778838193649973
23559900 14 18197480854610887986
2748010 2 17916850374884581900
369184 2 18338778087940045666
430814 3 17684387056779515796
5084963 1 17845641668152737455
528886 8 17059759019387445445

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
3.24
2.09
1.71
1.73
0.82
-0.09
-0.46
-0.63
-0.66
0.48
0.05
-0.28
0.63

> <PUBCHEM_SHAPE_SELFOVERLAP>
662.282

> <PUBCHEM_SHAPE_VOLUME>
169.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
