14620145
  -OEChem-10101915123D

 15 14  0     0  0  0  0  0  0999 V2000
    0.6345   -0.7410   -1.6257 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2981   -1.8030    0.1535 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6735   -0.7350    1.6434 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3389   -1.7858   -0.1414 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8067    0.3446   -0.4914 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0919    1.6750   -0.3574 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7318    0.5806   -1.4377 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8235    0.4298    0.4371 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0447    1.6895    0.3100 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7995    0.6249    1.4885 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6940   -0.6556   -0.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7199   -0.6502    0.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5952    0.5040    0.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5877    0.5222   -0.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9681    0.9517    1.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 14  1  0  0  0  0
  9 14  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14620145

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
9
8
4
7
2
6
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.34
10 -0.68
11 0.68
12 0.68
13 0.96
14 1.02
15 0.4
2 -0.34
3 -0.34
4 -0.34
5 -0.34
6 -0.34
7 -0.34
8 -0.34
9 -0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 10 acceptor
1 10 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
00DF15F100000001

> <PUBCHEM_MMFF94_ENERGY>
5.6931

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 12027789216533012711
13024252 1 17459461324510494758
15775835 57 17846779628512467448
16945 1 18338504296491080813
21040471 1 18411416185304419552
21922407 69 15286501991957807232
23235685 24 18410294709208922316
241688 4 17904484000018936120
2748010 2 18122907795956781876
369184 2 16877935074824753713
5084963 1 17985557877420435610
528886 8 18343866623294836849

> <PUBCHEM_SHAPE_MULTIPOLES>
216.78
2.88
1.53
1.19
0.01
0.16
0.04
-0.63
0.01
0.01
0
-0.04
0.06
0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
453.792

> <PUBCHEM_SHAPE_VOLUME>
122.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$