NMPC 1412-Pinanediol (10219606)
  -OEChem-12162310393D

 30 31  0     1  0  0  0  0  0999 V2000
   -1.9977    1.0199    1.1319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3030   -1.2787   -0.0597 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3071    0.3744    0.9336 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5448    0.0857    0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8850   -1.3043   -0.1902 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4123   -1.1458    1.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9761    0.7537    0.1679 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2180   -1.2443   -1.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4097   -0.4062   -0.7639 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5621    0.9475   -1.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9495    0.1474    0.5840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7563    2.0507   -0.6169 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5190    1.0509    1.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5870   -2.1260   -0.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5074   -1.6583    1.5823 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1645   -1.3946    2.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1532   -0.9419   -2.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5719   -2.2729   -1.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9852   -0.0367   -1.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7541    2.0021   -1.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4403    0.6508   -1.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7781    0.8416   -1.9774 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6813   -0.2707   -0.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2433    1.1798    0.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0508   -0.4151    1.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6724    2.6560   -0.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0063    2.6996   -0.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6560    1.9600   -1.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7010    1.7584    1.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0415   -0.7352    0.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 29  1  0  0  0  0
  2  9  1  0  0  0  0
  2 30  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10219606

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.68
2 -0.68
29 0.4
30 0.4
7 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
009BF05600000002

> <PUBCHEM_MMFF94_ENERGY>
68.8509

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.468

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 10704352614038582972
13024252 1 17458615744466229794
137420 1 13862278823744334138
14817 1 10154342559461348037
15557651 10 18269296593853827888
15775835 57 18412546483564001352
16945 1 18335984151605450524
18185500 45 18337377348638474983
19837323 101 17560805394180597017
20653085 51 18201453479751645104
21040471 1 17916308225394276601
21922407 69 17894902988885669147
241688 4 18338223985461173977
2748010 2 18059294245119655478
369184 2 18041266738644149648
5084963 1 18334007315656064400
54276843 12 18197216064706142687
68250623 7 18339649927657302226

> <PUBCHEM_SHAPE_MULTIPOLES>
235.22
2.76
1.69
1.29
0.78
0.31
-0.02
0.14
0.34
-0.47
-0.24
-0.02
-0.07
-0.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
494.693

> <PUBCHEM_SHAPE_VOLUME>
135.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
