61284
 OpenBabel05082101303D

 29 29  0  0  1  0  0  0  0  0999 V2000
    2.9328   -0.4762    0.9981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3915   -0.5223   -0.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4304    0.7346    0.2401 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5345    1.9191    0.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7958   -0.0627    0.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7458    0.9629   -0.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8595    1.2690    0.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3057   -0.8427   -1.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0580   -1.7447    0.6319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9486   -0.9992    0.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6686   -0.2379   -0.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6578    0.6590    1.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4966    2.3807   -0.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3331    2.6842    0.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2376    1.8403   -0.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5753    1.1929   -1.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7634    1.8219    0.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0223   -1.6284   -1.9499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5514    0.0335   -2.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6711   -1.2035   -2.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6426   -2.5773    0.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0326   -2.1401    0.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0793   -1.5299    1.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8091   -1.6837    1.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0640   -1.5880   -0.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8873   -0.4598    0.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3286   -1.1492   -0.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6246    0.0169   -0.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5574   -1.2198    1.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 29  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  1  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 15  1  0  0  0  0
  6 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
  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
M  END
>  <PUBCHEM_COMPOUND_CID>
61284

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
7
4
6
5
3
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
10 0.14
11 0.28
17 0.15
2 0.14
29 0.4
4 0.14
5 -0.28
7 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
0000EF6400000004

>  <PUBCHEM_MMFF94_ENERGY>
29.586

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18344147003186723417
11769659 78 17822005466796139851
12423570 1 8612664757405668911
12524768 44 18129104604957515132
13024252 1 18040713671136163236
13380535 76 18125721184678256437
15076042 46 18410579474378222320
16945 1 18201726171166651717
20645464 45 16988837276927621904
20871998 184 18202563981836643972
21040471 1 18052266089406586245
23419403 2 15333147694998490341
23552423 10 18261120633931861486
2748010 2 18055649325613882341
369184 2 18412257346259905632
5084963 1 18271816708700671208
528862 383 18045220685289200124
53812654 25 17987230217162526821
68250623 7 18196380216778461851

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
3.63
1.73
1.04
0.95
0.31
-0.32
-0.57
0.64
-0.44
0.15
0.2
-0.32
-0.19

>  <PUBCHEM_SHAPE_SELFOVERLAP>
438.951

>  <PUBCHEM_SHAPE_VOLUME>
134.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
