904165
  -OEChem-05092402203D

 30 31  0     0  0  0  0  0  0999 V2000
    6.2582   -0.7833    1.3835 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4808    1.4769   -2.0598 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3143   -1.2400    1.2132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7176    2.2019    1.6522 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.8773    2.0867    0.4558 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6688    0.3817   -0.4181 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6002   -0.9566    1.1971 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9793    1.6223    0.8247 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.6488   -0.3216   -0.6429 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2752    0.1470   -0.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4118    0.3805    0.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3456    0.1882   -1.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0877    0.4245   -1.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0885   -1.5314   -1.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1628   -0.0981   -0.5369 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5016    0.7403   -1.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3179   -0.7430    0.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6402   -0.1373    0.6899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3168   -2.0490   -0.7515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0926   -1.3521    0.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7767   -0.4377    0.6898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3977    0.8260   -1.9843 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0246    1.0719   -1.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4958   -2.0861   -1.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3003   -0.7427    0.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2757    0.3729    1.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6693   -2.9948   -1.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5349    0.7625   -0.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6818   -1.5587    2.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0489   -1.7558    0.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  2  0  0  0  0
  2 16  2  0  0  0  0
  3 17  2  0  0  0  0
  4  8  1  0  0  0  0
  5  8  2  0  0  0  0
  6 16  1  0  0  0  0
  6 21  1  0  0  0  0
  6 28  1  0  0  0  0
  7 17  1  0  0  0  0
  7 21  1  0  0  0  0
  7 29  1  0  0  0  0
  8 11  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  2  0  0  0  0
 10 13  2  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  2  0  0  0  0
 12 15  2  0  0  0  0
 12 22  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
 14 19  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 18 20  1  0  0  0  0
 18 26  1  0  0  0  0
 19 20  2  0  0  0  0
 19 27  1  0  0  0  0
 20 30  1  0  0  0  0
M  CHG  2   4  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
904165

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.38
10 0.03
11 0.13
12 -0.18
13 -0.15
14 -0.15
15 -0.15
16 0.62
17 0.62
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 0.5
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.37
29 0.37
3 -0.57
30 0.15
4 -0.52
5 -0.52
6 -0.49
7 -0.49
8 0.91
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 anion
1 5 acceptor
1 6 donor
1 7 donor
6 6 7 10 16 17 21 rings
6 9 11 14 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
5

> <PUBCHEM_CONFORMER_ID>
000DCBE500000001

> <PUBCHEM_MMFF94_ENERGY>
76.0592

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.868

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17632286891919057607
10912923 1 18335426785304913860
11315181 36 18408879650628499737
11370993 144 15266798662458579623
11578080 2 18190435303826973053
11615757 297 18040432200533593324
12107183 9 17764027969455168770
12236239 1 18334294279363615694
12596602 18 18410005568068769760
12616971 3 18113623382311600581
13583140 156 17916566666582763004
13675066 3 16630529548348488564
13862211 1 17313372393669159242
14341114 328 18409740551116768545
14739800 52 18056192708229975504
14849402 71 18337669849883814448
15788980 27 17458339732545657534
15880784 105 17313106388520881803
17349148 13 17894909629179428394
17844677 252 17846499253242355848
18222031 100 17385992958987281282
18785283 64 16342563149629841368
19050596 39 18408605859369478149
19377110 9 18409449228207309688
200 152 17749385979551010855
20028762 73 18113611301128669642
20645477 56 16056875849030343029
20645477 70 16660638575022118518
21033648 29 16128656319035868993
21065198 48 18407762529819660436
21267235 1 17676486134063671594
21682296 61 17313935296204042642
21709351 56 17530955861394977366
22646028 1 18187642526552538686
2297311 6 17774458169095676013
23402539 116 18412536630761214503
23557571 272 17489041399901961068
23559900 14 13190340171304362902
312423 11 18334021596301056676
474 4 17825397541978358460
5104073 3 18129105691953272825
573450 72 18412545405389767645
602551 16 17774436200137997150
9849439 229 17268644101295038729

> <PUBCHEM_SHAPE_MULTIPOLES>
397.6
13.27
1.77
1.52
7.61
0.37
-0.04
-3.72
3.45
-1.63
0.27
0.44
0.38
-2.8

> <PUBCHEM_SHAPE_SELFOVERLAP>
847.208

> <PUBCHEM_SHAPE_VOLUME>
221.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$