526559
 OpenBabel05082101313D

 22 23  0  0  0  0  0  0  0  0999 V2000
   -3.1688    0.3324   -0.0588 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4083   -0.1912    0.0592 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8564   -1.5689    0.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3465   -1.4322   -0.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7387    0.0266    0.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4311    0.7099    0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7940    0.4148    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8855    1.9644   -0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5323    1.7760   -0.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0570   -0.2508   -0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1144   -1.7811    0.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3488   -2.1817   -0.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7154   -1.9353    1.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4735   -1.5893   -1.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9731   -2.1680    0.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4594    0.4275   -0.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1607    0.0831    1.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4204    2.9030   -0.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2770    2.5591   -0.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7452   -2.2067   -0.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1612   -2.0879    0.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5849   -2.1622    0.9211 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  3  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 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
526559

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.57
10 0.59
11 0.06
18 0.15
19 0.15
2 0.05
3 0.26
5 0.18
6 -0.33
7 -0.24
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 cation
5 2 3 4 5 6 rings
5 2 6 7 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
000808DF00000002

>  <PUBCHEM_MMFF94_ENERGY>
24.9557

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.558

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18340192051424614048
12524768 44 18342460279319752063
12897270 3 18409731733691165822
14128692 85 18411987987333085588
161256 15 18411697656192118564
16945 1 18410294696366023576
17990270 104 18337390564274132075
18185500 45 18411138026063644811
193761 8 17185595161806686760
20201158 50 18408881832593478215
20645477 70 18267579298989957543
20871998 22 18270689657763926158
21040471 1 17762055845095520240
23402655 69 18340472397394982669
23552423 10 18334297616579552357
241688 4 18265617576460260720
2748010 2 18194119844030367988
29004967 10 18410573998126101912
528886 8 18411132554254093938

>  <PUBCHEM_SHAPE_MULTIPOLES>
215.52
3.79
2.08
0.61
1.08
0.12
0
-1.09
0.06
-0.16
0.03
-0.04
-0.01
0.09

>  <PUBCHEM_SHAPE_SELFOVERLAP>
460.675

>  <PUBCHEM_SHAPE_VOLUME>
122.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
