62128
 OpenBabel05082101303D

 17 17  0  0  1  0  0  0  0  0999 V2000
   -2.4386   -0.3414    0.2004 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4846    0.3107    0.2649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7189   -0.2827   -0.3653 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1213    0.7720    0.3464 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0456   -1.5473   -0.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4790   -1.0672   -0.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0270    2.1559   -0.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7100   -0.1212   -1.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1203    0.8316    1.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1628   -2.3788   -0.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1526   -1.8836    0.9872 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1579   -1.6393    0.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8447   -1.1164   -1.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9918    2.5507   -0.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6963    2.8503    0.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3476    2.1398   -1.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1750   -0.5479    1.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 17  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  6  0  0  0
  4  7  1  0  0  0  0
  4  9  1  1  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
62128

>  <PUBCHEM_CONFORMER_RMSD>
0.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.41
17 0.18
2 -0.56
3 0.23
4 0.28
6 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
0000F2B000000006

>  <PUBCHEM_MMFF94_ENERGY>
13.4534

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18412832365124202270
18185500 45 18342455954440516247
20096714 4 17979073009231597289
21040471 1 17619628420268812337
23552423 10 17758130197916695294
29004967 10 18407762529819576083

>  <PUBCHEM_SHAPE_MULTIPOLES>
142.04
2.25
1.93
0.68
1.28
0.86
0.01
-0.61
-0.17
-0.37
0.17
0.05
0.02
0.05

>  <PUBCHEM_SHAPE_SELFOVERLAP>
263.877

>  <PUBCHEM_SHAPE_VOLUME>
92.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
