21554588
 OpenBabel05082101323D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.7306    0.3831   -0.1204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8059    1.1346    0.0114 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6246   -1.1486   -0.0124 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7138   -0.7298    0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4268    0.6115    0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1703   -0.9443    0.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6977    1.3831    0.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3482   -1.5914    0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7783    0.1990   -0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1823    0.7028   -0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5038   -1.3408    1.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5233   -1.5754   -0.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7671    2.1138   -0.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8435    1.8655    1.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2206   -2.6670    0.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5430    0.8195    1.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2425    1.6716   -0.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8404    0.0043   -0.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  5  2  0  0  0  0
  2  9  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  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
  9 10  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
21554588

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.56
10 0.14
15 0.15
2 -0.62
3 -0.62
4 -0.14
5 0.17
6 0.42
7 0.42
8 0.16
9 0.48

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.6

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
0148E59C00000001

>  <PUBCHEM_MMFF94_ENERGY>
29.1198

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.47

>  <PUBCHEM_SHAPE_FINGERPRINT>
14325111 11 18410573985489197669
16945 1 18411136896466010538
21040471 1 18338515347520879320
23235685 24 18411695474190333709
23402655 69 18196073466731825525
23552423 10 18261111941007835630
241688 4 17259911719310516970
2748010 2 18338800142444058327
29004967 10 15140956257844976018
369184 2 18410007762438296562
5084963 1 18201997677392432057
528886 8 18411414012045628169

>  <PUBCHEM_SHAPE_MULTIPOLES>
189.96
3.79
1.55
0.59
1.12
0.19
0
-0.77
-0.06
-0.17
0.01
0
0
-0.01

>  <PUBCHEM_SHAPE_SELFOVERLAP>
407.79

>  <PUBCHEM_SHAPE_VOLUME>
106.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
