30914
 OpenBabel05082101303D

 15 15  0  0  0  0  0  0  0  0999 V2000
   -2.3205   -1.1544   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3915   -1.2167    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7835    1.2182   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2470   -0.0297   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6970   -0.0719    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4366    1.1662   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5073    1.2221    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7382   -1.1648    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4220    0.0311    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0465    2.1352   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2911    1.8011   -0.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2900    1.8013    0.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5744    0.9783    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2520   -2.1181    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5042    0.0720    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  8  1  0  0  0  0
  3  6  2  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
30914

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.57
10 0.15
14 0.15
15 0.15
2 -0.62
3 -0.62
4 0.4
5 0.42
6 0.16
7 0.06
8 0.16
9 0.16

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 3 acceptor
6 2 3 4 6 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
000078C200000002

>  <PUBCHEM_MMFF94_ENERGY>
23.2673

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.307

>  <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18338514248172807975
14325111 11 18410856589799694560
14390081 3 18342453746695528841
16945 1 18266740177642250628
18185500 45 18340205189455350122
19973954 147 18409732876131510357
21040471 1 18338797948021718564
23402655 69 18268977705981634613
23552423 10 18333454243895360846
2748010 2 18411138038932579692
29004967 10 18409169896086704026
5084963 1 18272374234068121721

>  <PUBCHEM_SHAPE_MULTIPOLES>
169.38
3.59
1.48
0.59
0.87
0.01
0
0.18
0
0.04
0
0
0.01
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
348.932

>  <PUBCHEM_SHAPE_VOLUME>
97.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
