61151
 OpenBabel05082101303D

 22 22  0  0  0  0  0  0  0  0999 V2000
   -0.5575   -1.9863    0.3096 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1985    0.9714   -0.4122 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8668   -0.8938    0.8789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0128    0.3440    0.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9503   -0.6883    0.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4355    1.6660    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3105   -0.3986    0.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7957    1.9557   -0.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7332    0.9234   -0.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4121    0.0636    0.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2945   -2.7120   -0.8894 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6125    0.7550   -0.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2708    2.4919   -0.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0468   -1.1974    0.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1254    2.9851   -0.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7923    1.1490   -0.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4834   -2.2201   -1.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2092   -2.8123   -1.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0552   -3.7110   -0.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8687   -0.2105   -0.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9530    0.8048    0.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1050    1.5474   -0.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4 10  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  2  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61151

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.36
10 0.63
11 0.28
12 0.28
13 0.15
14 0.15
15 0.15
16 0.15
2 -0.43
3 -0.57
4 0.09
5 0.08
6 -0.15
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <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>
0000EEDF00000002

>  <PUBCHEM_MMFF94_ENERGY>
45.2919

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.229

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18196649588389509583
12716758 59 18342178899111649840
13024252 1 16732982088995553665
13380535 76 18337108960421879331
14325111 11 18336265643630499296
14993402 34 18339074999255889687
15490181 8 18122344579894528497
15669948 3 18337951320015969908
15775835 57 18261678090543366680
16945 1 18337383962919843745
193761 8 17762902065511821049
20645476 183 17677348198197511742
20871998 184 18269283524157543919
21040471 1 18411693279403912921
23402539 116 18270954738855509181
23463225 33 18118397346046368082
23552423 10 17978509737361331143
23559900 14 18273219716773797716
241688 4 16537640259018145235
2748010 2 18337675213263180077
369184 2 15502370140626277008
5084963 1 18129375999508611201
6333449 129 18340205292671955576
7364860 26 17909829834126948918
81228 2 18053372494525424899

>  <PUBCHEM_SHAPE_MULTIPOLES>
229.35
4.03
2.4
0.75
2.75
1.42
0.01
-1.83
0.29
-0.69
0.5
0.13
0.19
-0.17

>  <PUBCHEM_SHAPE_SELFOVERLAP>
474.76

>  <PUBCHEM_SHAPE_VOLUME>
131.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
