5938458
  -OEChem-04242412463D

 30 31  0     0  0  0  0  0  0999 V2000
    6.6872   -1.9113   -0.1682 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3065    2.4358    0.1705 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7310   -1.5730   -0.1193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1113   -1.9269    0.2362 O   0  5  0  0  0  0  0  0  0  0  0  0
   -6.8766    0.0436   -0.3557 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3042    0.3660    0.0087 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0341   -1.6112   -0.1323 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9291   -0.7173   -0.0432 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.0356    0.8292    0.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9025    0.5057    0.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7742    1.2264    0.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6670    1.3728    0.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2450   -0.5055    0.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0870    1.6632   -0.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2090    1.2157    0.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8019   -0.9745   -0.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4553    0.6386    0.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6099   -0.1932   -0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5409   -1.0202    0.3411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3829    1.1485   -0.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2794   -1.0122   -0.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8164    2.3095    0.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5974    2.4534    0.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4545   -1.1827    0.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9254    2.7101   -0.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2535   -0.3912   -0.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6818   -2.0683    0.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1912    1.8219   -0.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2207    0.8041    0.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0181   -2.6245   -0.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  2  0  0  0  0
  2 15  2  0  0  0  0
  3 16  2  0  0  0  0
  4  8  1  0  0  0  0
  5  8  2  0  0  0  0
  6 15  1  0  0  0  0
  6 21  1  0  0  0  0
  6 29  1  0  0  0  0
  7 16  1  0  0  0  0
  7 21  1  0  0  0  0
  7 30  1  0  0  0  0
  8 18  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 17  2  0  0  0  0
 12 23  1  0  0  0  0
 13 19  1  0  0  0  0
 13 24  1  0  0  0  0
 14 20  2  0  0  0  0
 14 25  1  0  0  0  0
 17 26  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 27  1  0  0  0  0
 20 28  1  0  0  0  0
M  CHG  2   4  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
5938458

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.38
10 0.03
11 -0.15
12 -0.18
13 -0.15
14 -0.15
15 0.62
16 0.62
17 -0.15
18 0.13
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 0.15
29 0.37
3 -0.57
30 0.37
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 15 16 21 rings
6 9 13 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>
005A9D1A00000001

> <PUBCHEM_MMFF94_ENERGY>
69.2942

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.869

> <PUBCHEM_SHAPE_FINGERPRINT>
10835480 77 18410003356182529565
11315181 36 18342460313716413849
11524674 6 16845573128206036967
12107183 9 17692818086108052665
12166972 35 18334017198397574364
12236239 1 17917713495701793305
12516196 113 18130786780554762745
12616971 3 17561074821927185900
13073987 5 18272933825410521529
13167823 11 18412542102391170324
13288520 33 18410012122616176477
13402501 40 18410013243122898131
13533116 47 18343021120671149440
13685833 64 18411702075512863250
13862211 1 18337392622555328138
14341114 176 18410015459072581389
15183329 4 18260825960953225537
15196674 1 18410575080373399377
15961568 22 17241048824907286204
17834072 33 18341893004212755965
17844677 252 18411706469301908368
18222031 100 17095242523258922420
18681886 176 18412539899943171466
200 152 18202281390121177849
20028762 73 18272651225743469774
20645477 70 18341333314561447062
21033650 10 16660923258092019005
21150785 3 17603874407834951062
21267235 1 18412550890216056806
21315763 129 18409729530426067260
21623969 137 17989209230776721126
221357 26 18410009922933713328
23522609 53 18123785068744864688
23557571 272 17530961354373617700
23559900 14 18337948017323867209
239999 70 18412827976168831110
2871803 45 18259984859979562602
3004659 81 18260265235602978928
3545911 37 18408323297750373197
4073 2 18041285451437064994
4214541 1 18338235964220167721
4325135 7 18335704966199873276
465052 167 18201441355338459302
5104073 3 18343018861222907784
5283173 99 18187920621733508989
559249 180 18337952290615268741
59682541 35 18201706355237594626
59682541 52 13190620474430287642
59755656 215 18186519877941577530
7495541 125 17703504475820444608
9709674 26 18261679280185601699

> <PUBCHEM_SHAPE_MULTIPOLES>
397.6
17.49
2.08
0.63
4.38
0.09
0
-7.56
1.04
-1.39
-0.02
0.05
0
0.61

> <PUBCHEM_SHAPE_SELFOVERLAP>
844.235

> <PUBCHEM_SHAPE_VOLUME>
223.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$