19695
 OpenBabel05082101303D

 31 30  0  0  0  0  0  0  0  0999 V2000
   -0.9859   -1.1676    0.2244 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3619   -0.9674    0.3020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0344    1.6517    0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0696    0.6425   -0.9469 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1934   -0.8272   -0.5157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2392    1.3782    1.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1185    3.0748   -0.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1704   -1.0114   -0.5456 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5580   -0.6015   -0.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3646   -1.3892    0.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7302   -0.7828    0.5677 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8716    1.5927    0.8286 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9181    0.9263   -1.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7707    0.7918   -1.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2801   -1.4944   -1.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1378    0.4753    1.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3091    2.1855    1.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1893    1.4053    0.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7540    3.3006   -0.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1471    3.8108    0.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0167    3.2102   -0.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3525   -0.0058   -0.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1224   -1.6863   -1.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6899   -1.2252   -1.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5674    0.4514   -0.6603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2931   -1.3114   -0.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2653   -2.4159    0.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4399   -0.7434    1.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6707   -0.5124    0.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6063   -0.1644    1.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7951   -1.8223    0.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2  5  1  0  0  0  0
  2  9  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 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
19695

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
13
14
5
10
16
9
7
8
11
2
12
15
3
17
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.56
2 -0.56
5 0.56
8 0.28
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
3 3 6 7 hydrophobe

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
00004CEF0000000D

>  <PUBCHEM_MMFF94_ENERGY>
29.2011

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.262

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17617658104021883005
15490181 7 17545892528989287167
16945 1 18194128408316644468
18410436 195 18341609369088970021
20388701 513 18340492140694652781
20653091 64 18195536019655481643
20711985 327 18342458196276444335
20871998 184 18201719492434620830
22112679 90 18196681590217277221
23402539 116 18272077297251908839
23419403 2 17843652626149350721
305870 269 17620190275163939121
3250762 1 17467076679389064371
528862 383 17978221987084142072
54338 74 18408888429568059130
58734985 188 18267302212730643258
58734987 33 18341048631027927523
81228 2 18268159668559870347

>  <PUBCHEM_SHAPE_MULTIPOLES>
214.64
4.44
2.59
0.94
1.95
2.56
0.03
-3.59
0.91
-0.82
-0.06
-0.07
0.16
-0.26

>  <PUBCHEM_SHAPE_SELFOVERLAP>
388.666

>  <PUBCHEM_SHAPE_VOLUME>
137.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
