60791238
  -OEChem-04232415553D

 27 29  0     1  0  0  0  0  0999 V2000
    1.1242    1.5779    0.0247 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4465    0.4558   -0.2884 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6673   -1.4490   -0.9901 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8336   -1.0665    1.1383 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3919    1.1292    0.6454 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2842   -0.5944   -0.5630 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4712   -0.8864    0.4161 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9356   -0.5449    0.5471 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9382   -0.2866   -0.5393 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4351   -1.6796   -0.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4900   -0.0615    0.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3229    0.0477   -0.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7076   -0.1880    0.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5528    1.1817   -0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0100   -0.7330    0.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6521    2.0225   -0.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1090    0.0981   -0.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9300    1.4578   -0.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4844   -0.4807   -0.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2758   -0.5227    1.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6012    0.1781   -1.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0961   -2.3997    0.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7760   -2.1102   -1.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1509   -1.7956    0.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3169    1.3462    0.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5197    3.0849   -0.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7806    2.1095   -0.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  2 19  1  0  0  0  0
  3 19  1  0  0  0  0
  4 19  1  0  0  0  0
  5 12  1  0  0  0  0
  5 25  1  0  0  0  0
  6 12  2  0  0  0  0
  7 11  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 24  1  0  0  0  0
 16 18  2  0  0  0  0
 16 26  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60791238

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.08
10 -0.2
11 0.29
12 0.72
13 0.23
14 0.04
15 -0.15
16 -0.15
17 -0.14
18 -0.15
19 1.16
2 -0.34
20 0.1
21 0.1
22 0.1
23 0.1
24 0.15
25 0.5
26 0.15
27 0.15
3 -0.34
4 -0.34
5 -0.65
6 -0.57
7 -0.57
8 -0.01
9 -0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 5 acceptor
1 6 acceptor
1 7 acceptor
3 5 6 12 anion
5 1 7 11 13 14 rings
6 13 14 15 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
039F99C600000003

> <PUBCHEM_MMFF94_ENERGY>
29.2528

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.572

> <PUBCHEM_SHAPE_FINGERPRINT>
10968037 39 18335422378293694358
11089746 13 11458426868496596078
11287383 113 18201999941372940456
11405975 8 9439109962557708894
11806522 49 18407759239853619116
12032990 46 18408324402121178441
12166972 35 17967819336703743180
12236239 1 17240763973863811218
12596602 18 16558749052547200874
128620 24 18334576824214424902
13288520 33 18341896277241592621
13685833 64 18336831978640544875
13740256 8 18261680380256677987
13862211 1 18409442600809105770
14123238 8 18410856555677177146
1420 363 18409453587477672354
14251718 22 18259705605416560758
14251764 18 18201725063861817337
15196674 1 18337108952116677352
17834072 33 18342738537634820916
17844677 252 17989492904987859248
187816 3 17603305951016070313
18785283 64 17985811860623429968
19141452 34 18059574724033394023
19489759 90 17095522881280255144
200 152 18333732407510328041
20300324 65 18409730633994986608
20871999 31 18114177497739132485
21029758 11 18411417314955093801
21267235 1 18408612465002727634
2297311 6 18343028765749703580
23402539 116 18409163316307693415
23557571 272 18342183228649817388
23559900 14 18339072804143109713
335352 9 18409728457433108981
34797466 226 17988655124936500228
3545911 37 18335423452747798150
4214541 1 18410856516933144988
4325135 7 18408887347890545508
4463277 17 18410856547166643225
474229 33 18409167710017396226
5104073 3 18337953368467516112
542803 24 16200435775371038682
7364860 26 18268147733215760352
7495541 125 18060133254602344992
9709674 26 18336836290566430026

> <PUBCHEM_SHAPE_MULTIPOLES>
356.32
12.79
1.65
0.78
5.79
0.42
0.02
-2.86
-1.12
-0.52
-0.09
-0.09
-0.1
0.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
765.138

> <PUBCHEM_SHAPE_VOLUME>
200.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$