638122
 OpenBabel05082101313D

 15 14  0  0  0  0  0  0  0  0999 V2000
    2.6440   -0.7674    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7552    1.3336    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950   -0.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3635    0.4312    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8121    0.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3482   -0.6222   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6233    0.1216   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2931   -1.1904    0.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2931   -1.1904   -0.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3143   -0.1111    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3357    1.0734   -0.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3358    1.0733    0.8865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7850    1.1372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3699   -1.7063   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5185   -0.3227    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 15  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  8  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
M  END
>  <PUBCHEM_COMPOUND_CID>
638122

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
4
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.65
13 0.15
14 0.15
15 0.5
2 -0.57
3 0.14
5 -0.29
6 -0.14
7 0.71

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 4 hydrophobe
3 1 2 7 anion

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0009BCAA00000004

>  <PUBCHEM_MMFF94_ENERGY>
7.7215

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.353

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 13686293569709427291
12932764 1 17313375734483555203
14325111 11 18410855494846700227
14390081 3 18411416237281987425
20096714 4 18339360884968892712
21040471 1 18266460004214652002
29004967 10 18408606963202466538
5460574 1 9223232944660765155

>  <PUBCHEM_SHAPE_MULTIPOLES>
132.32
4.71
0.99
0.59
2.1
0.17
0
0.33
0
-0.36
0
0.07
-0.01
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
241.355

>  <PUBCHEM_SHAPE_VOLUME>
84.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
