7347
 OpenBabel05082101303D

 23 22  0  0  0  0  0  0  0  0999 V2000
    0.0002    0.0002    1.7155 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6643   -2.1996    0.5701 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6653    2.1997    0.5696 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7413    0.4055   -0.3308 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7416   -0.4057   -0.3306 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.5649    0.5549 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2291    0.5652    0.5549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1951    0.1149   -1.6943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8720    1.8161    0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1955   -0.1148   -1.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8696   -1.8167    0.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9174   -0.8958   -2.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7293    0.8259   -2.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2828    0.2222   -1.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9015    2.1279   -0.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1993    2.4151   -0.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6864    1.9957    1.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7285   -0.8247   -2.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2831   -0.2238   -1.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9194    0.8965   -1.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1962   -2.4143   -0.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6835   -1.9967    1.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8986   -2.1301   -0.1645 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  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7347

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
9
21
7
13
20
4
22
2
11
6
8
15
18
19
17
14
12
5
16
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.28
10 0.3
11 0.3
2 -0.38
3 -0.38
4 -0.66
5 -0.66
6 0.58
7 0.58
8 0.3
9 0.3

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
1 3 acceptor

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
00001CB300000009

>  <PUBCHEM_MMFF94_ENERGY>
45.0282

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 15252172606350561267
12897270 3 18266460003966699754
13380535 239 18195536019312447305
14817 1 13129460001598872232
15775835 57 17313646184121033013
16945 1 18410856563934757090
20711978 78 17344647038851449922
21922407 69 15285636659126891561
22802520 49 18411982468373995699
2748010 2 18122626325221998746
430814 3 17096380431609474665
5084963 1 17313384474646907755

>  <PUBCHEM_SHAPE_MULTIPOLES>
227.96
3.43
2.32
1.6
0
0
0.37
0
1.04
0
-0.36
0
0
0.82

>  <PUBCHEM_SHAPE_SELFOVERLAP>
389.784

>  <PUBCHEM_SHAPE_VOLUME>
155.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
