11062802
 OpenBabel05082101313D

 32 33  0  0  1  0  0  0  0  0999 V2000
   -1.7420    1.4615    0.4183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0554    0.1071   -0.7561 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1379    0.4257    0.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7532   -0.7589    1.1361 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3098    0.1173    0.1970 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7275   -0.4774    1.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2430   -1.3711   -1.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7499   -1.9734    0.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1756    1.0107   -1.9731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1214    1.7965    0.9207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5476    0.3068   -0.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5428   -0.6447   -0.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3908   -0.9041    2.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2342   -1.3991    1.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7959    0.2255    2.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0128   -1.4425   -1.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6221   -1.9099   -1.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1019   -2.7824    0.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7554   -2.3894    0.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0246    0.7145   -2.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3184    2.0579   -1.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7229    0.9588   -2.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1733    2.6100    0.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2538    1.9807    1.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9904    1.8939    1.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7300    1.1310   -1.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3149    0.3589    0.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7332   -0.6182   -0.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8567   -0.2864   -1.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3853   -1.7253   -0.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3911   -0.4759    0.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4052    1.4510    1.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  6  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  1  0  0  0
  5  1  1  1  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
11062802

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
32 0.4
5 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

>  <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>
00A8CE1200000001

>  <PUBCHEM_MMFF94_ENERGY>
65.8894

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10702982 57 17917421051526184838
12423570 1 12945655188397495862
13024252 1 14351357435750518008
137420 1 12912173882468421127
15557651 10 18261099803435551388
16945 1 18411135874248132442
21922407 69 17984950852438717831
241688 4 17605271779201601377
369184 2 17917430973269799664
5084963 1 17968361408055883296
528886 8 17987234439294720226
68250623 7 18265051323487162362

>  <PUBCHEM_SHAPE_MULTIPOLES>
241.09
2.42
1.72
1.52
0.33
0.16
-0.27
-0.32
0.02
-0.22
0.03
0.01
-0.21
0.09

>  <PUBCHEM_SHAPE_SELFOVERLAP>
507.098

>  <PUBCHEM_SHAPE_VOLUME>
143.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
