1201529
 OpenBabel05082101313D

 25 26  0  0  1  0  0  0  0  0999 V2000
    3.4011   -0.4491    0.1486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3834   -0.4768    0.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3632    1.0484   -0.1061 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1990   -0.5706   -0.7857 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9551    0.5770   -1.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2430    1.8173    0.6203 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0909   -0.1003   -0.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6478   -1.2008   -0.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0998   -0.8647    1.6752 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0575    1.0581    0.4829 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3418   -0.8386   -0.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3271    1.5640   -0.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1138   -1.5117   -1.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3290    1.2753   -2.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7638    0.2755   -2.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4913    1.9517    1.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1286    2.8126    0.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9620   -1.0047   -1.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5181   -2.2866   -0.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4935   -0.9233    0.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9651   -1.9496    1.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2137   -0.4120    2.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9419   -0.5894    2.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9403    1.4846    0.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2782   -1.7793   -0.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  1  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  6  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 10  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
1201529

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
10 -0.29
11 0.5
24 0.15
25 0.06
4 0.12
6 0.14
7 -0.1

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <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>
0012557900000002

>  <PUBCHEM_MMFF94_ENERGY>
37.3437

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12138202 97 18192989327308054165
12423570 1 15146256853084091997
13024252 1 17968384441849395244
16945 1 18267584611278511261
2748010 2 18272357698560466404
29004967 10 18273214213860121970
369184 2 18200871773406951822
5084963 1 18040711463459656756
528886 8 17987503832517949253
68250623 7 18342181119609949689

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
3.31
1.49
1.23
2.18
0.49
0.08
-1.5
-0.03
-0.27
0.22
-0.46
-0.05
0.26

>  <PUBCHEM_SHAPE_SELFOVERLAP>
466.757

>  <PUBCHEM_SHAPE_VOLUME>
125.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
