114530
 OpenBabel05082101313D

 31 31  0  0  1  0  0  0  0  0999 V2000
    0.1331    0.9429    0.8148 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1657   -0.4842    0.7565 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3413   -0.4214    0.0987 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2310   -1.0983    0.9130 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9435   -0.9753   -0.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2015    1.1012    0.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7745    1.5557   -0.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3077   -0.2865   -0.6374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4117   -0.9208   -1.3447 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1832    1.2338   -0.7471 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2268   -0.6471    0.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7281   -0.7988    1.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2997   -0.6951    0.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5105   -0.9796    1.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2053   -2.1786    0.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0801   -2.0621   -0.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3806   -0.7954   -1.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4800    1.4190    1.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8944    1.5913   -0.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5145    1.3408   -1.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7002    2.6391    0.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7589   -0.6684   -1.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3474   -0.5878   -1.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6012   -0.5435   -1.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3985   -2.0148   -1.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0544    1.7625    0.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4642    1.5440   -1.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1465    1.6125   -1.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8954   -0.2044    1.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2413   -0.2797    0.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2893   -1.7325    0.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 12  1  1  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  1  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
114530

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.56
2 0.28
7 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
0001BF6200000004

>  <PUBCHEM_MMFF94_ENERGY>
30.597

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 13360373515521226841
12716758 59 18127975204478110010
12897270 3 18410581698965468982
12932764 1 17988932158352329106
13024252 1 17894923901302959851
14128692 85 17345469469496600303
15775835 57 18060704995937031126
16945 1 18262245429863316954
19973954 147 18187941602558435756
20201158 50 18412546483358097542
20525323 117 18343022172652871464
20653085 51 18189634755717441360
23402539 116 18336816537763539343
23552423 10 18335145249903281282
2748010 2 17041486583305886288
29004967 10 15195285322080681410
3248919 1 18260550030478736898
369184 2 17603876610393557266
5084963 1 16081100272049530170
528886 8 18335425655517310497
57812782 119 16588021333507133450

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
4.31
1.51
1.09
1.65
0.43
-0.16
-0.47
-0.59
-0.2
-0.02
-0.23
-0.2
-0.4

>  <PUBCHEM_SHAPE_SELFOVERLAP>
424.145

>  <PUBCHEM_SHAPE_VOLUME>
134.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
