7758
 OpenBabel05082101303D

 20 19  0  0  1  0  0  0  0  0999 V2000
   -0.3271    0.0221    0.9055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0305    0.2291   -1.2852 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9361    0.5850    0.5629 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6124   -0.3016   -0.4849 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7185    1.9962    0.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8056   -1.7303    0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2198   -0.0984   -0.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4952   -0.7022    0.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5345    0.6231    1.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1103   -0.3313   -1.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6054    0.1192   -0.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3556    2.0397   -0.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0054    2.5442    0.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6681    2.5431    0.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8480   -2.2391    0.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3546   -1.7493    0.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3804   -2.3051   -0.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9334   -0.0563    1.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2986   -1.6988    0.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2051   -0.7943   -0.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  1  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  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
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7758

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
8
2
7
10
9
5
4
12
6
3
11

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
2 -0.57
3 0.28
7 0.66
8 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
1 6 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
00001E4E00000008

>  <PUBCHEM_MMFF94_ENERGY>
11.9585

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 16042609741695062136
18185500 45 18060135444576859758
20711978 78 18338507651055523151
21040471 1 17620755424024623584
23552423 10 18270402818631317615
23552449 11 18411133666719344843
24536 1 18267285677307143673
29004967 10 18411697681887816130
5943 1 9199250869376726816

>  <PUBCHEM_SHAPE_MULTIPOLES>
152.9
2.72
1.66
0.93
1.24
0.35
0.13
-1.2
-0.06
-0.99
-0.06
0.15
0.04
0.15

>  <PUBCHEM_SHAPE_SELFOVERLAP>
280.976

>  <PUBCHEM_SHAPE_VOLUME>
97

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
