122903
 OpenBabel05082101313D

 20 20  0  0  1  0  0  0  0  0999 V2000
   -1.4590   -1.1737   -0.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5263    2.3523    0.0170 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4638   -2.3492    0.0315 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0199   -0.0316    0.7802 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6266   -0.0016    0.5119 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0692    1.2844    0.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1082   -1.2668    0.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0439   -0.0184    0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5324    1.2488    0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1402    0.0591   -0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2519   -0.0186   -1.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6234   -0.0847   -0.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6697   -0.0045    1.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0711    2.1864   -0.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7923   -0.9024   -1.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8324    0.8873   -1.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3240   -0.0424   -1.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1303    0.8848   -0.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0222   -0.6319    0.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8747   -0.6399   -1.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  1  0  0  0
  6  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
122903

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
4
5
3
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.23
10 -0.06
11 0.06
12 0.14
14 0.15
2 -0.57
3 -0.57
4 -0.57
5 0.18
6 0.49
7 0.66
8 0.45
9 -0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 anion
6 1 5 6 7 9 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
19

>  <PUBCHEM_CONFORMER_ID>
0001E01700000004

>  <PUBCHEM_MMFF94_ENERGY>
21.9441

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

>  <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 18412554205888656933
11206711 2 18408601431727941605
12423570 1 12325115736375273369
12897270 3 18338801113217437037
13380536 305 18337961202451095765
15775835 57 17895481422233213412
16945 1 18410580582543003721
193761 8 17689994961133359409
20645476 183 17677346024838707790
21040471 1 18337956679702645154
21501502 16 17979631565312214013
22802520 49 17986128317622858582
2334 1 17978228593170955331
23380061 330 18342163492779011987
23402539 116 18272354378729711534
23402655 69 18123165954637744181
23463225 33 18262231119195966634
23552423 10 17973168322611083515
23559900 14 18341901805724163988
241688 4 17905894677842785129
2748010 2 18121499330531031665
5084963 1 18131354145750044145
528886 8 18411412921287536819
53812653 166 18270673182548921249

>  <PUBCHEM_SHAPE_MULTIPOLES>
223.48
4.09
1.84
0.85
1.47
0
-0.22
0.13
-0.38
-0.04
0.08
-0.56
-0.01
-0.01

>  <PUBCHEM_SHAPE_SELFOVERLAP>
460.684

>  <PUBCHEM_SHAPE_VOLUME>
126.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
