637564
 OpenBabel05082101313D

 15 14  0  0  0  0  0  0  0  0999 V2000
    2.9989   -0.3381   -0.5017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9856    0.2740   -0.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1789   -0.6413    0.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4755    0.2326   -0.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2627   -0.5905    0.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9536    0.5525    0.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    0.5107    0.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5740    1.1109   -0.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5927   -1.4940    0.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9117    0.1766   -1.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8304   -0.6283    0.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8430    1.1420    0.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7591   -1.5470    0.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5015    1.5171    0.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9582    1.3178    0.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  2  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
637564

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
5
3
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.57
13 0.15
14 0.15
15 0.06
2 -0.29
3 -0.15
4 0.14
5 -0.15
6 -0.14
7 0.5
8 0.15
9 0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 4 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0009BA7C00000005

>  <PUBCHEM_MMFF94_ENERGY>
9.2397

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 13039185909523617339
12932764 1 17604136103954441811
14325111 11 18409728482395589451
14390081 3 18335414677675996737
16714656 1 18113898268861207141
29004967 10 17346886671370756762
5460574 1 11240002265051904121

>  <PUBCHEM_SHAPE_MULTIPOLES>
138.19
5.16
0.83
0.68
0.93
0.03
0.01
-0.64
-0.71
-0.02
0.03
-0.06
0.01
0.17

>  <PUBCHEM_SHAPE_SELFOVERLAP>
253.994

>  <PUBCHEM_SHAPE_VOLUME>
87.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
