6274
 OpenBabel05082101303D

 20 20  0  0  1  0  0  0  0  0999 V2000
   -2.2298   -1.0733   -1.1289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9341   -1.0682    1.1201 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9049   -0.8990   -0.1919 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2619    1.5105    1.2073 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9342   -0.1774    0.3501 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2601    1.1479   -1.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5145    0.9795   -0.1302 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9429    0.4208   -0.4464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8955   -0.4803    0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1728    0.8637   -0.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1411   -1.2242    0.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0221    2.2142   -1.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4540    0.7679   -2.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3674    1.5084   -0.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1601   -1.5575   -0.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5732    1.8647   -0.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9699    2.4848    1.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4915    1.0158    1.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3992   -2.2349    0.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4862   -2.0120   -1.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 20  1  0  0  0  0
  2  9  2  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 15  1  0  0  0  0
  4  7  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  6  0  0  0
  8 10  2  0  0  0  0
 10 16  1  0  0  0  0
 11 19  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6274

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.65
10 0.08
11 0.04
15 0.27
16 0.15
17 0.36
18 0.36
19 0.15
2 -0.57
20 0.5
3 0.03
4 -0.99
5 -0.57
6 0.18
7 0.33
8 -0.33
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 cation
1 4 donor
3 1 2 9 anion
3 3 5 11 cation
5 3 5 8 10 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
0000188200000010

>  <PUBCHEM_MMFF94_ENERGY>
12.275

>  <PUBCHEM_FEATURE_SELFOVERLAP>
40.654

>  <PUBCHEM_SHAPE_FINGERPRINT>
16945 1 18263925621222525548
18185500 45 18266744756172340415
20201158 50 18040990782447537955
21922407 69 18060421326068514792
23552423 10 17894917308454346478
29004967 10 17968097568114702268
369184 2 17989199322318531457
5084963 1 18335414664901767164

>  <PUBCHEM_SHAPE_MULTIPOLES>
199.69
3.74
1.5
1.02
1.19
0.02
0.06
-0.87
0.3
-0.25
0.08
-0.55
0.08
-0.24

>  <PUBCHEM_SHAPE_SELFOVERLAP>
411.608

>  <PUBCHEM_SHAPE_VOLUME>
116.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
