520194
 OpenBabel05082101313D

 20 20  0  0  0  0  0  0  0  0999 V2000
   -2.3840    0.0995   -1.1070 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3898    1.1829    0.0159 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4871    0.0024    0.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8284    1.2702   -0.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8338   -1.2765   -0.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2849   -0.0098   -0.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296   -1.1985   -0.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7486    0.0125   -0.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4512   -0.0827    1.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3929    0.0007    1.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5591    0.0034    0.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2111    2.1538    0.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0614    1.3819   -1.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1504   -2.1291    0.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1807   -1.4623   -1.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1574    2.0364    0.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2317   -2.1236   -0.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309   -0.1012    2.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0421   -1.0017    1.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0995    0.7882    1.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
520194

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
4
2
5
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
16 0.4
17 0.15
2 -0.87
4 0.37
5 0.14
6 0.11
7 -0.29
8 0.49
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <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>
5

>  <PUBCHEM_CONFORMER_ID>
0007F00200000004

>  <PUBCHEM_MMFF94_ENERGY>
14.8879

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17313392274291693051
12932741 1 17749107781470953007
12932764 1 17603871100040388747
16945 1 18411699885359006638
21040471 1 18268145551387470660
23235685 24 18340774831258001464
23552423 10 18338237055199506558
2748010 2 18051407375573538622
29004967 10 18334298638866210410
5084963 1 18201428203362608471

>  <PUBCHEM_SHAPE_MULTIPOLES>
174.37
3.7
1.27
0.92
0.86
0.02
0.08
-0.09
0.45
-0.78
-0.07
0.63
0
0.04

>  <PUBCHEM_SHAPE_SELFOVERLAP>
345.134

>  <PUBCHEM_SHAPE_VOLUME>
103.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
