80208
 OpenBabel05082101303D

 20 20  0  0  0  0  0  0  0  0999 V2000
    3.8902    0.0474   -1.0261 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.2452   -0.0802    1.0768 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0158   -0.0044   -0.1432 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.7254    0.0080    0.6743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7246    0.0020    0.3246 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6074    0.0493   -0.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4150    1.2068    0.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3903   -1.2081    0.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7710    1.2014   -0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7463   -1.2135   -0.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4367   -0.0087   -0.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9298    0.8672    1.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9370   -0.8837    1.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4392   -0.8117   -1.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4755    0.9758   -1.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9076    2.1565    0.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8635   -2.1538    0.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3086    2.1395   -0.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2646   -2.1557   -0.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4925   -0.0129   -0.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  3  2  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  2  0  0  0  0
  8 17  1  0  0  0  0
  9 11  2  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
M  CHG  2   1  -1   3   1
M  END
>  <PUBCHEM_COMPOUND_CID>
80208

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
4
3
2
7
5

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.52
10 -0.15
11 -0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.52
20 0.15
3 0.8
4 0.14
5 -0.14
6 0.24
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 anion
1 2 acceptor
6 5 7 8 9 10 11 rings

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
0001395000000004

>  <PUBCHEM_MMFF94_ENERGY>
24.8411

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.376

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18411699893743186940
12932764 1 18410011035382698456
13024252 1 17603588539048654443
13296908 3 17561363989263831914
14144814 61 18040996237113701408
14325111 11 18409166580234807834
14993402 34 17967532380594005319
15669948 3 18336542806433683990
15775835 57 17749391442454161653
20201158 50 17775006777705000255
20279233 1 17704068499716091094
20281407 28 17988927798659895203
20645477 70 16271929260004442292
21061003 4 16988570133956111043
23402539 116 18342164553947359197
23559900 14 18273211972530661338
3248919 1 17530964687494787058
369184 2 14405186166455546483
528716 315 18335707160616879335
57812782 119 17989202646707575620
6333449 129 18272367564390086273
77492 1 17748819705008052890

>  <PUBCHEM_SHAPE_MULTIPOLES>
209.66
6.39
1.16
0.86
4.78
0
-0.02
0.02
1.06
-1.13
0
0.56
0
-0.05

>  <PUBCHEM_SHAPE_SELFOVERLAP>
428.274

>  <PUBCHEM_SHAPE_VOLUME>
121.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
