592743
  -OEChem-09172606203D

 20 20  0     0  0  0  0  0  0999 V2000
    3.5305   -0.8138    0.0015 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8303    1.3281    0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9212   -0.0570   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.8028   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0405    1.0247   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4249   -1.3606   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8331   -0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9521   -1.5825   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2467    1.9885    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3569    0.1742    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3253   -1.0036    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4216    2.0432   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0744   -2.2303   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3235   -2.6042   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8783    1.9883    0.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8795    1.9880   -0.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6898    2.9321   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1878   -1.6052    0.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1898   -1.6057   -0.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3517   -0.6229    0.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2 10  2  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  4  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  2  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
592743

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.18
10 0.42
11 0.06
12 0.15
13 0.15
14 0.15
2 -0.57
3 0.09
4 -0.14
5 -0.15
6 -0.15
7 0.18
8 -0.15
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
6 3 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00090B6700000001

> <PUBCHEM_MMFF94_ENERGY>
28.2014

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
12032990 46 18340493266182260886
12932764 1 17458618987071605697
13380535 21 18120668073880977938
13380535 76 18194116545901666546
14325111 11 18410856594142167109
15775835 57 18200319956029886705
16945 1 18338797805987156422
193761 8 17978229688335115078
19973954 147 18410576171632943033
20201158 50 18337108969143864563
20645477 70 18412258459015502015
21040471 1 18266458896118468324
21501502 16 18339363083865658175
21501925 9 18338505417619970090
23402655 69 18124016954899029621
23463225 33 18408321064715369970
23552423 10 18407760347823104767
2748010 2 18337675346544244838
5084963 1 18272651255248187979
528886 8 18339073787721801147
53812653 166 18340482262359536440
7364860 26 18271525411661437640

> <PUBCHEM_SHAPE_MULTIPOLES>
222.38
5.05
1.84
0.61
1.14
0.34
0
-0.3
0
-0.62
0
-0.04
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
452.575

> <PUBCHEM_SHAPE_VOLUME>
131.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$