53654
 OpenBabel05082101303D

 16 16  0  0  1  0  0  0  0  0999 V2000
   -0.8319   -1.2024   -0.0110 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0948    1.0094   -0.2827 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0881    0.1449   -0.4137 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5878   -1.3005    0.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0115    0.1334   -0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2141    0.7034    0.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4398    0.5118    0.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4033    0.1273   -1.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9741   -1.8629   -0.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8830   -1.7615    1.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1111    0.0819    0.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9342    0.7076    1.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4627    1.7286    0.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5642    1.5956    0.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0604    0.0285   -0.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7577    0.1761    1.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  6  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  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
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
53654

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.56
2 -0.7
3 0.53
4 0.34
5 0.33
7 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
5 1 2 3 4 5 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <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>
0000D19600000002

>  <PUBCHEM_MMFF94_ENERGY>
10.3113

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.253

>  <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18335140912186590556
20096714 4 18413387622522041032
21040471 1 18410578374639702212
23552423 10 18187364363565455158
29004967 10 15357691989943972560

>  <PUBCHEM_SHAPE_MULTIPOLES>
133.21
2.74
1.25
0.66
0.23
0.35
-0.01
-0.88
-0.42
0.02
-0.02
-0.07
-0.04
-0.06

>  <PUBCHEM_SHAPE_SELFOVERLAP>
259.22

>  <PUBCHEM_SHAPE_VOLUME>
82.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
