59986357
  -OEChem-05062420473D

 30 31  0     0  0  0  0  0  0999 V2000
    3.6386   -0.6093    0.0326 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8991   -0.8788    1.4548 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6016   -1.8223   -0.8004 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4456    0.4769   -0.5432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6024    1.0511   -0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3869   -0.3417   -0.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7901   -0.6875   -0.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9163    1.5470   -0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4916   -1.1976   -0.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0020    0.6821   -0.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9515   -1.6112   -0.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9269   -0.8376   -0.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5021    1.9069    0.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0126    0.0273    0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8007    1.3970    0.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2144    3.0085    0.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4719   -2.1108    0.9069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3361   -2.2708   -0.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0175    1.0713   -0.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7636   -1.1085   -0.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6703   -2.4697   -1.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0919   -1.9095   -0.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3852    2.9826    0.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6294    2.0891    0.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8471    3.3909    1.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7570    3.5706   -0.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2904    3.2129    0.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6962   -2.6581    1.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3217   -2.7842    0.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8040   -1.2787    1.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1 14  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  2  0  0  0  0
  8 16  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 17  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  2  0  0  0  0
 12 22  1  0  0  0  0
 13 15  2  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
M  CHG  1   2  -1
M  END
> <PUBCHEM_COMPOUND_CID>
59986357

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 1.46
10 -0.15
11 0.14
12 -0.15
13 -0.15
14 -0.01
15 -0.15
16 0.14
18 0.15
19 0.15
2 -0.82
22 0.15
23 0.15
24 0.15
3 -0.82
4 -0.82
7 -0.14
8 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 17 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
4 1 2 3 4 anion
6 5 6 12 13 14 15 rings
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
1

> <PUBCHEM_CONFORMER_ID>
039351B500000001

> <PUBCHEM_MMFF94_ENERGY>
41.0568

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.616

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18189608358969733746
10616163 171 18340487747001612086
10618630 7 18337670927228586621
10967382 1 18051691337014767981
11132069 177 18268705018048763312
11543360 7 15936692665552435127
11806522 49 18335420209535663388
12032990 46 18337674225811118015
12553582 1 18270113646788688078
13140716 1 18412544310432115937
13296908 3 18272088245534593606
14178342 30 18192979444720317746
14252887 29 18202005447410692314
15042514 8 18338240341166083569
15196674 1 18411700972038454132
15885798 251 18338239366398288043
16945 1 18339640032147487309
17492 89 18409450258857529462
17804303 29 18343302573909097361
18186145 218 17676773067959243614
19141452 34 17988926717098621111
19422 9 18260266309392191162
200 152 17989197175446781055
20028762 73 17914617400367301543
20281475 54 18335419020035509098
20510252 161 18272369758754533968
20645477 70 18266729363410809671
20871998 184 18202844331621568061
21029758 27 18336833103668515445
21267235 1 18411145757484942582
21296965 67 18412262873930275305
21501502 16 18410015446224914628
21501925 9 18340195375681854138
221490 88 18409732906022136657
23402539 116 18272080630752893271
23463225 33 18410009914607308524
23557571 272 18129671793980321892
23559900 14 18055632807745051630
2748010 2 18340191003748402069
3091708 16 8918792498835966401
312423 11 18262533566381945516
465052 167 18268719483678477663
474 4 17241619497369660556
5104073 3 18341890754193121658
54173680 148 18339925896512183177
573450 72 18189041015538958458
7364860 26 18198058295108959624
8809292 202 18334577953822667179
9709674 26 18128255580196660710

> <PUBCHEM_SHAPE_MULTIPOLES>
336.09
8.06
2.56
0.82
2.63
1.25
0.14
-4.83
0.58
-2.03
0.15
0.21
-0.26
0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
714.224

> <PUBCHEM_SHAPE_VOLUME>
189.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$