NMPC 1534-Thujopsene (442402)
  -OEChem-12162311253D

 39 41  0     1  0  0  0  0  0999 V2000
   -0.1481    0.4003    0.3744 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1484    1.1366   -0.0192 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0477   -1.1746    0.3884 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6622    1.2102    1.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5153    0.9884   -0.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4258   -1.8615    0.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0591    0.1188   -1.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8861   -1.6501   -0.7666 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3267    0.3248   -0.3743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2926   -1.3429   -0.9077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5142   -1.7075    1.7348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5098    1.0686    1.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4141    2.4268   -0.6714 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2171   -0.9556   -0.7683 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6578    1.0178   -0.3289 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0975    2.0578   -0.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2494    0.7278    2.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2679    2.1606    1.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9917   -1.7711    1.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2951   -2.9447    0.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3443    0.1566   -2.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9942    0.5378   -1.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4217   -1.4929   -1.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0580   -2.7302   -0.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1280   -1.9496   -1.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3460   -1.4932   -0.6395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0771   -1.3374    2.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4865   -2.8034    1.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5557   -1.4181    1.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6114    0.1322    1.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1878    1.8181    1.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5083    1.3576    0.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9929    3.1301    0.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7977    2.4626   -1.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4045    2.8079   -0.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0890   -1.5237   -1.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6621    1.8794   -1.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4790    0.3567   -0.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8648    1.3728    0.6860 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  5  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 16  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 10  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 10  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 14  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  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
 13 34  1  0  0  0  0
 13 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>
442402

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.19
14 -0.29
15 0.14
16 0.1
17 0.1
18 0.1
2 -0.06
3 0.09
36 0.15
4 -0.2
5 0.09
8 0.14
9 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
3 5 12 13 hydrophobe
6 1 3 5 6 7 10 rings
7 1 2 3 4 8 9 14 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>
0006C02200000003

> <PUBCHEM_MMFF94_ENERGY>
51.7165

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.274

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18342448202299106966
10353120 184 18191300679295519383
10863032 1 17775294832608427703
10948715 1 18128271003360819329
11206711 2 18270402805635665828
12423570 1 11085272580673705746
12491281 212 17631465496065184976
13024252 1 17822860903937730118
13172582 1 17908698428188213891
13299463 15 18342735264505712188
141345 1 9692556935808266971
144361 1 18342166774202714895
14614273 12 18410571781843914564
14817 1 8407647096265459795
15490181 7 18190181187247760753
15775835 57 18410296873909232949
16945 1 18410295778808383246
17844478 74 18117018635858970273
18534176 82 18042976560882506350
20511035 2 17541075590260201057
20525323 117 18272374204177547318
21501502 16 18342176661243895030
22344851 341 18336835186453659362
22802520 49 18341054115527013054
2334 1 18342741823237375094
23402539 116 18265040513144058470
23419403 2 17694507348132059835
23559900 14 18131070382436771662
241688 4 18338514256794443041
2748010 2 17549535657852134230
305870 269 17750229206195810072
353137 74 18335412478568143911
430814 3 17913502246261767961
5084963 1 18261947578207896798
5255222 1 18341609291748150601
528886 8 17988927734287983930

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
3.86
2.3
1.33
1.95
0
0.35
0.97
-0.94
-0.63
0.05
-0.23
-0.2
-0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
648.087

> <PUBCHEM_SHAPE_VOLUME>
175.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
