NMPC 1210-Longipinocarveol, trans- (534645)
  -OEChem-12162304573D

 40 42  0     1  0  0  0  0  0999 V2000
    3.3143   -0.6794   -0.6487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0658   -0.2902   -0.1913 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2674    1.2270    0.2747 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8784    1.5681   -0.7283 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3758    0.3594   -1.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4093   -1.0978   -0.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5580    1.9811   -0.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2114   -0.8809    0.4565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2529    1.4032   -0.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5859   -0.2107   -0.6842 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4828   -0.0517    0.3347 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0457    1.5295    1.7499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7646    1.0807    0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8019   -1.5460    1.2641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3209   -2.3150   -1.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3040   -2.0772    1.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7936    2.5414   -1.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4333    0.6199   -2.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1157   -0.1820   -2.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5481    2.3208   -1.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6771    2.8980    0.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3498    2.0741    0.7740 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0243    1.7205   -0.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5250   -0.7787   -0.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4508    0.0355   -1.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0480   -0.0664    1.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9216    1.2789    2.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7932    0.9906    2.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1551    2.5970    1.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9415    0.8669    1.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6572    1.6050   -0.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8905   -1.6240    1.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4360   -2.5467    1.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4425   -0.8656    2.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5279   -3.0108   -0.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2618   -2.8771   -1.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1174   -2.0056   -2.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5018   -2.7875    1.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2558   -2.4100    1.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0418   -0.3886   -1.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 40  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  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 10  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 13  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  2  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 13  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
534645

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
4
8
5
3
7
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.68
11 0.42
16 -0.3
2 0.12
38 0.15
39 0.15
40 0.4
8 -0.25

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
3 6 14 15 hydrophobe
6 2 3 6 7 10 13 rings
7 2 3 4 5 8 9 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
0008287500000001

> <PUBCHEM_MMFF94_ENERGY>
69.5987

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.4

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 18340487871312706585
10948715 1 18267306434799903545
12423570 1 10861527448962891745
12491281 212 18336268933601730985
13024252 1 14490484032017402612
13140716 1 18335137643584837104
13172582 1 17975967666193076585
144361 1 18338235964124715779
14713566 1 18272374122699671792
14993402 34 18263926531602683157
15001771 113 18334583463848814020
15076042 46 17984695611043058458
15775835 57 18191312576154605597
16945 1 18260824865177460681
20511035 2 18335988592802075111
22344851 262 17967819335833213812
22344851 341 18410287047292909896
2334 1 18118967137756091156
23419403 2 14327999445253040735
23559900 14 18201718449738820840
241688 4 16467846563927817219
2748010 2 18191021415973628644
2897 32 18335134280546043347
427121 178 15908850587448416961
5084963 1 17192915684312112841
528886 8 17895186740195033488
53812654 25 18195222478120720642
63268167 104 18043243552865491497

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
3.6
2.39
1.33
0.72
0.41
-0.15
0.19
0.3
-0.46
-0.25
-0.07
0.09
-0.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
689.095

> <PUBCHEM_SHAPE_VOLUME>
183

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
