21554596
 OpenBabel05082101323D

 21 22  0  0  1  0  0  0  0  0999 V2000
    2.5424   -0.3532   -0.0453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7838    1.0654   -0.2013 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0237   -0.9853    0.1737 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7217    0.7982   -0.3782 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3246    0.3135   -0.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3460   -1.0470    0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7281   -1.5531   -0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1119    1.9569    0.5199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8597   -1.6708    0.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9151    0.3526   -0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1925    1.1228   -0.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8873    1.0391   -1.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9959   -2.1505    0.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9236   -2.1086   -0.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9955    1.6951    1.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1665    2.2138    0.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5040    2.8441    0.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9421   -2.7412    0.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9209    0.6768    0.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0270    2.1595    0.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6127    1.1216   -1.0431 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  5  2  0  0  0  0
  2 10  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
21554596

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.56
10 0.48
11 0.14
18 0.15
2 -0.62
3 -0.62
4 0.42
5 0.17
6 -0.14
7 0.42
9 0.16

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
3 2 3 10 cation
5 1 4 5 6 7 rings
6 2 3 5 6 9 10 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>
0148E5A400000002

>  <PUBCHEM_MMFF94_ENERGY>
29.9458

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.469

>  <PUBCHEM_SHAPE_FINGERPRINT>
12524768 44 18408324371581731671
13380535 21 18336845163504081284
13380535 76 18410567422504869298
14325111 11 18409730651565180949
16945 1 18339643334708072222
19973954 147 18411140276594813961
20511035 2 18336552693474630430
21040471 1 18336270140450358006
21501502 16 18410570729603280982
23402655 69 18268136579644284805
23552423 10 18187931719691085550
23559900 14 18341344310490206102
241688 4 17331969317680283498
2748010 2 18337114565417530239
369184 2 18270118040571457851
5084963 1 17822016380228579743
528886 8 18409727322569790291
53812653 166 18411416202837801168
63268167 104 18338522915200540025
7364860 26 18343301444691323222

>  <PUBCHEM_SHAPE_MULTIPOLES>
210.54
3.86
1.95
0.64
1.46
0.01
0.01
-1.31
0.09
-0.52
0.2
-0.07
-0.06
0.24

>  <PUBCHEM_SHAPE_SELFOVERLAP>
448.865

>  <PUBCHEM_SHAPE_VOLUME>
117.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
