2732413
  -OEChem-09192611243D

 32 33  0     0  0  0  0  0  0999 V2000
   -8.3634   -0.6017    0.0341 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7467    2.8172    0.0417 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1856   -1.4355   -0.1044 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0594   -1.0265    0.4994 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.9786    0.9779   -0.3921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1379    0.0743   -0.0158 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0612    0.9027   -0.0097 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4116   -0.0542    0.0414 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.2081   -0.2610   -0.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5479   -0.0782   -0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9491   -1.3302    0.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8598    0.8767   -0.5173 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9939   -0.1243    0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7557   -0.3320   -0.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3421   -1.2618    0.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2527    0.9450   -0.4905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1186   -1.1199   -0.7139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3177    0.8177    0.7156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3177    1.1947    0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5053   -1.2706   -0.7025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7044    0.6669    0.7270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2982   -0.3773    0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4606   -2.2236    0.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3287    1.7170   -0.9539 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8868   -2.1131    0.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7274    1.8432   -0.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6579   -0.7737   -0.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6261    1.7438    0.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5096   -1.8200   -1.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8962    1.5996    1.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9475   -2.0909   -1.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3030    1.3650    1.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 19  2  0  0  0  0
  3 14  2  0  0  0  0
  4  8  1  0  0  0  0
  5  8  2  0  0  0  0
  6 10  1  0  0  0  0
  6 19  1  0  0  0  0
  6 27  1  0  0  0  0
  7 14  1  0  0  0  0
  7 19  1  0  0  0  0
  7 28  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
 10 17  2  0  0  0  0
 10 18  1  0  0  0  0
 11 15  1  0  0  0  0
 11 23  1  0  0  0  0
 12 16  2  0  0  0  0
 12 24  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 20  1  0  0  0  0
 17 29  1  0  0  0  0
 18 21  2  0  0  0  0
 18 30  1  0  0  0  0
 20 22  2  0  0  0  0
 20 31  1  0  0  0  0
 21 22  1  0  0  0  0
 21 32  1  0  0  0  0
M  CHG  2   4  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
2732413

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
2
4
3
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.08
10 0.12
11 -0.15
12 -0.15
13 0.13
14 0.54
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.5
2 -0.38
20 -0.15
21 -0.15
22 0.08
23 0.15
24 0.15
25 0.15
26 0.15
27 0.37
28 0.37
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
4 -0.52
5 -0.52
6 -0.55
7 -0.49
8 0.91
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 anion
1 5 acceptor
1 6 donor
1 7 donor
6 10 17 18 20 21 22 rings
6 9 11 12 13 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
5

> <PUBCHEM_CONFORMER_ID>
0029B17D00000001

> <PUBCHEM_MMFF94_ENERGY>
79.7237

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.868

> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18122344566904215855
10299344 5 18413390942996140387
10595046 47 18408886200933914560
10968037 39 18410012144027598967
11315181 36 18202004348389213993
11524674 6 16056878044191317703
12166972 35 17822013120670825172
12236239 1 18412263930734784294
12516196 113 18341611529837510017
12838862 33 18341033169762866239
13288520 33 18342175584040410573
13533116 47 17749381525891783490
13685833 64 18334579058098611275
13862211 1 18409729573116777093
14123256 10 18409167722875502071
14251764 18 18272371979874942467
14251764 46 16732702761623719251
15716309 27 18412544305809684911
15927050 60 17552072222456188276
17492 89 18121779426581303434
18006028 8 18343581850537850661
19489759 90 13406793320303734029
200 152 18260265235492299917
20238998 120 18411979161809464173
21267235 1 18410015424665181932
21315763 28 18408886243989101901
22224240 67 16630804417918887623
23035841 295 18342176674366167159
23402539 116 18410853256941924917
23522609 53 18196964169027775424
23559900 14 18041561463331666152
3004659 81 18113051649392684449
34797466 226 16558756749482029393
350125 39 18411981351862379408
397830 11 15481525668017431879
4073 2 17895481435028763099
4325135 7 18410575089005538741
5104073 3 18268138757113251528
5283156 175 18408322172495172463
5486654 2 18410858775864344687
59682541 35 18408886273499888152
5969126 39 18260823779284556021
59755656 520 17385437756554333195
7495541 125 17846212285097607536
8209 1 18334857225481037951

> <PUBCHEM_SHAPE_MULTIPOLES>
435.98
21.9
1.76
0.77
2.69
0.93
0
-5.45
-0.65
0.32
0
0.33
-0.03
-1.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
897.724

> <PUBCHEM_SHAPE_VOLUME>
255.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$