NMPC 1160-Isolongifolol (12311096)
  -OEChem-12162301533D

 42 44  0     1  0  0  0  0  0999 V2000
   -3.0713    1.2054    1.3314 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574   -0.5677   -1.2718 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9666   -0.9634   -0.0841 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9251    0.5072   -0.6865 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2411   -1.2734    0.8253 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0521    0.0413    0.8068 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1087   -0.0224    0.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6772   -1.9174   -1.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9453   -2.3654   -0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3556    1.9473   -0.7793 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069    1.4868    0.5198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2789    0.5534   -1.4303 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1529    2.1382   -0.6865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4527   -0.0658    1.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2828   -0.1929   -0.6170 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6241   -0.5113    1.7607 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5765   -0.2566   -2.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4683   -1.9192   -0.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0015   -1.6205    1.8321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5391    0.7606    1.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0185   -2.6409   -1.9597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5859   -1.8592   -2.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0108   -2.4739    0.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4795   -3.3426    0.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8402    2.5735   -0.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6507    2.3892   -1.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7610    2.0078    0.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2303    1.7050    1.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8790    1.4204   -1.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1129    0.6406   -2.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8934   -0.3365   -1.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6293    1.8154   -1.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3386    3.2192   -0.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3899   -0.3612    2.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0927   -0.7864    0.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6468   -1.2272   -0.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9871    0.0582   -1.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1340    0.4434   -0.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8776   -1.5772    1.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5251    0.0349    2.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8740   -0.3629    2.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9528    1.1195    1.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 42  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2 17  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 19  1  0  0  0  0
  6 14  1  0  0  0  0
  6 20  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 13  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 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
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12311096

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
14 0.28
42 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
3 7 15 16 hydrophobe
7 2 3 4 5 6 8 9 rings
7 2 3 4 7 10 11 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
00BBDA3800000002

> <PUBCHEM_MMFF94_ENERGY>
85.6121

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.623

> <PUBCHEM_SHAPE_FINGERPRINT>
10702982 57 17346601837624119079
10863032 1 18056219074511225308
10948715 1 16486975042304077529
11680611 10 18191589850605886754
12011746 2 18188503397176093445
12423570 1 12099560903283146863
12491281 212 16917069936357551673
12524768 44 18411131472296842772
12808571 1 18271824439662896496
13024252 1 16878490272409840918
13172582 1 18411132511446878248
13898156 1 17696206072180054959
14142880 1 17763177347051226177
144361 1 18197194031370861996
14617773 55 17982446297978611775
14817 1 17750824101889431071
15001771 113 17835523000134119862
15309172 13 18411419470943799498
15557651 10 18271247097384816570
15881359 60 18337374007264733881
16945 1 18410003308673196670
19868273 325 18260540169339177686
20525323 117 17910668001537670016
22344851 12 17537487028866925565
23236772 104 17618235343225892504
2334 1 18047461515998868172
23419403 2 16044274110284040868
23493267 7 17532942584374934972
23559900 14 13829845769915952910
2748010 2 17905596714681829868
369184 2 18043506478057967722
430814 3 17417246503412166707
5084963 1 18058712646418098398
81228 2 18198046178600068190

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
3.74
2.18
1.61
1.04
0.1
0.18
0.5
1.11
-0.26
-0.45
-0.51
-0.15
-0.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
683.852

> <PUBCHEM_SHAPE_VOLUME>
186.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
