NMPC 1191-laurenene (91747181)
  -OEChem-12162302033D

 52 55  0     1  0  0  0  0  0999 V2000
    0.0666    0.2764    0.1565 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9633    0.1130   -1.1037 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1001    0.1178    1.3335 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6990    1.6152   -0.1061 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1459   -0.8270   -0.7330 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0787   -0.9811    0.8025 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2912    1.5517   -1.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8930   -0.8634    0.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3830    2.4963   -0.7650 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2701   -0.4383    2.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8608    1.4575   -1.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7923   -1.2087    1.7956 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9476    1.3037    1.8004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8216   -1.4680   -0.5159 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2631    2.3186    1.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5357   -0.3370   -1.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9362   -2.2079   -1.3917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1487    0.7880   -0.6661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1671   -0.7392   -0.5947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0726   -2.9676   -0.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3998   -0.3357   -1.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0691   -0.8985    1.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7235   -1.9854    1.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0898    1.6491   -2.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3297    1.8543   -1.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0354    3.2708   -1.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9747    3.0319   -0.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1835    0.3482    3.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8671   -1.0866    3.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5120    0.9603   -2.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1504    2.4684   -1.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3912   -1.9620    2.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5546    1.7257    0.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6448    0.9848    2.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3554    2.1053    2.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3494   -1.4066   -1.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9004    3.1637    0.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4892    2.7380    1.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8644    1.6444    1.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5629   -0.1240   -2.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3000   -1.0966   -0.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8446    0.5629   -0.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9713   -2.1302   -2.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9695   -2.6432   -1.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7123   -2.9170   -1.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9585    1.0870   -1.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4507    1.1937    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7999   -1.0274    0.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6965   -1.1115   -1.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6470   -3.1525    0.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1302   -3.5210   -0.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6408   -3.3915   -1.1220 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  8  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2 21  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 13  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 12  2  0  0  0  0
  8 14  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 18  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 19  1  0  0  0  0
 14 20  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
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 19  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91747181

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 0.14
10 0.14
12 -0.29
14 0.14
32 0.15
8 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
3 5 16 17 hydrophobe
5 1 2 3 5 6 rings
5 1 2 4 7 9 rings
5 1 3 8 10 12 rings
7 1 4 8 11 14 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
0577F36D00000001

> <PUBCHEM_MMFF94_ENERGY>
102.0012

> <PUBCHEM_FEATURE_SELFOVERLAP>
26.222

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 18200870798338703248
10948715 1 17327448632620534584
11578080 2 17845106231860347017
12423570 1 18051170014047766914
12491281 212 18193292801107416964
12654903 92 18410291410974544239
13132413 78 17606646297427454929
13898156 1 17532915117784660171
141345 1 16118016168851928873
14181834 199 15864889033151980138
144361 1 18334303075483147989
14817 1 17617321412860952633
15881359 60 17621644576670219187
16945 1 17987789713951751026
18981168 100 15358250623613543103
19765921 60 17095246916772861724
20600515 1 18119215511414589961
20691752 17 16879330415742648287
20905425 154 17468177282206941379
22112679 90 17823399535886476986
22344851 341 18042677480581921177
22802520 49 18201151066550974995
23419403 2 14609847392454874360
23557571 272 18197485432265128123
23559900 14 18342171117132199406
2748010 2 18128524054090977727
5845 1 18339647870446796777

> <PUBCHEM_SHAPE_MULTIPOLES>
411.59
3.99
2.7
1.98
0.29
0.14
0.97
1.08
-1.55
0.9
-0.48
-0.77
-0.08
0.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
887.252

> <PUBCHEM_SHAPE_VOLUME>
226.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
