112457
 OpenBabel05082101313D

 35 35  0  0  1  0  0  0  0  0999 V2000
    0.5739    0.8563   -0.5270 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7677   -0.8865    0.6387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5586   -1.2432   -0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5513    0.3012    0.1627 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7985    1.0299   -0.3272 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8990   -1.7675   -0.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8190    0.4175    0.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2447   -1.6834   -1.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3113   -1.8907    1.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0432    0.4987    0.3801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6599    2.5354   -0.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8618    0.4308   -1.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2461    1.4014    1.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4287    0.5314    1.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9182    0.8947   -1.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9830   -2.7583    0.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2676   -1.8760   -1.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1104   -2.7612   -1.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3198   -1.5053   -1.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000   -1.1753   -2.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1224   -2.9718    1.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9660   -1.4963    2.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3954   -1.8004    1.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4127   -0.4423   -0.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8744    1.2016    0.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8954    0.4128    1.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8155    2.9484   -0.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5594    3.0609   -0.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5127    2.7739    0.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8307    0.0627   -0.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5539   -0.2101   -1.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9875    1.4380   -1.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2736    2.4289    0.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5437    1.3855    1.9712 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2291    1.1405    1.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  1  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  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
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
112457

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.56
2 -0.56
4 0.28
6 0.28
7 0.56

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
3 3 8 9 hydrophobe
3 5 10 11 hydrophobe
3 7 12 13 hydrophobe
6 1 2 3 4 6 7 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
0001B74900000002

>  <PUBCHEM_MMFF94_ENERGY>
51.1613

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.476

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17979909419773899613
100427 49 17689439707793091413
10353120 184 17973738161697303014
12423570 1 15469754992314793722
13024252 1 17969214706309431567
13380535 21 18336564753864155698
13538477 17 17894915178018640368
13764800 53 18188780559799943329
15490181 7 18341883061453136453
15775835 57 18341898446142165169
16945 1 18271513209216010711
17990270 104 17620188729170670663
20082192 1 17274822523181261926
20511035 2 18192427472339184238
20653085 51 17632865230365377281
20871998 184 18269285718980595887
21028194 46 18339923705941556361
21040471 1 18336825303754750068
21524375 3 18266737983056471661
22802520 49 18270136702515615022
2334 1 17833271196030917325
23402539 116 17625232575290806310
23559900 14 18201164248834151086
241688 4 15817916397116394579
25610 171 18120643888693424240
2748010 2 18123189270933388581
5084963 1 18191305979205969881
5255222 1 18413387618227262112
53812653 217 18343022245651920255
54338 74 17834372893765067249
63268167 104 18052820238961189441
81228 2 18124591139864008315

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
3.73
2.4
1.11
0.73
0.17
-0.03
1.36
0.01
-1.02
0.07
0.18
-0.25
0.19

>  <PUBCHEM_SHAPE_SELFOVERLAP>
502.793

>  <PUBCHEM_SHAPE_VOLUME>
154.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
