22947
 OpenBabel05082101303D

 25 25  0  0  0  0  0  0  0  0999 V2000
    0.5277   -2.6260   -0.0024 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9929    1.9505   -0.0010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3370    2.8441    0.0020 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1741    0.7589   -0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8925    0.5525   -0.0019 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1376   -0.3778   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1770   -0.8798    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2516   -1.4325   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9034   -1.3345   -1.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8980   -1.3312    1.2685 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4801    0.8379   -0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9358    1.5625   -0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5798   -0.5247    0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3644   -1.0233   -2.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9947   -2.4260   -1.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9121   -0.9114   -1.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9884   -2.4226    1.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3556   -1.0171    2.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9069   -0.9087    1.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5494    1.4464    0.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5447    1.4500   -0.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8795   -1.0859   -0.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8762   -1.0793    0.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0580    3.4966    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1375    0.6273    0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 11  2  0  0  0  0
  3 12  1  0  0  0  0
  3 24  1  0  0  0  0
  4 13  1  0  0  0  0
  4 25  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
22947

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
5
3
2
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.57
11 0.69
12 0.58
13 0.58
2 -0.57
24 0.4
25 0.4
3 -0.68
4 -0.68
5 -0.66
6 -0.42
7 0.36
8 0.57

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
3 7 9 10 hydrophobe
5 5 6 7 8 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
000059A300000005

>  <PUBCHEM_MMFF94_ENERGY>
32.6

>  <PUBCHEM_FEATURE_SELFOVERLAP>
40.637

>  <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18410570721081912164
12423570 1 13577621611417358967
13024252 1 11746925499494174311
13380535 76 18192426377075012091
16945 1 18338797806213905807
193761 8 18194682566408811143
20511035 2 17905061252260743895
20871998 184 18341902887006266149
21040471 1 18122627149919107392
21524375 3 18049718512448980177
2334 1 18194402418666756681
23552423 10 16753535508877290486
23559900 14 18127980699028815278
241688 4 15528274226649706097
2748010 2 18266175213402109981
5084963 1 17916863654886544210
68250623 7 18052250705245182311

>  <PUBCHEM_SHAPE_MULTIPOLES>
234.09
3.23
2.67
0.85
2.17
1.02
0
0.08
0
-0.86
0
-0.56
-0.35
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
479.008

>  <PUBCHEM_SHAPE_VOLUME>
138

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
