53384789
  -OEChem-05062413233D

 42 45  0     0  0  0  0  0  0999 V2000
    2.6189    5.0453   -1.2159 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3347   -0.5450    1.3798 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1215    1.6720    0.2593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8890   -0.0237    0.0589 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1037   -0.1139   -0.8454 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1750   -4.1320   -0.2690 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5344    0.2013    1.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1163    1.0267   -0.9432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0010    0.5614    1.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6053    1.3418   -1.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6998   -0.7567   -0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4044   -1.4992   -1.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8092   -0.7451    1.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3278   -2.2183   -0.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2185   -2.2300   -1.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6234   -1.4760    0.9927 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9088   -2.9805   -0.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1733   -2.4930   -0.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4615   -1.0528   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5453    1.1183   -0.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2434    1.0853    0.8257 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3517    2.3635   -1.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7531    2.2511    1.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8565    3.5280   -0.4363 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5478    3.4703    0.7687 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2770   -3.3988   -0.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4798   -0.6928    1.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0298    1.0280    1.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5641    1.9241   -0.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7594    0.7363   -1.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5676   -0.2882    0.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4564    0.8429    2.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7671    2.2021   -1.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1693    0.4969   -1.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0918   -1.5314   -1.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0015   -0.1694    1.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0032   -2.8057   -2.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0506   -1.4610    1.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7613   -4.0511   -0.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8105    2.4041   -1.9639 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2937    2.2136    2.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9403    4.3768    1.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 19  1  0  0  0  0
  2 21  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5 19  2  0  0  0  0
  5 20  1  0  0  0  0
  6 26  3  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 35  1  0  0  0  0
 13 16  2  0  0  0  0
 13 36  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 18  2  0  0  0  0
 17 39  1  0  0  0  0
 18 19  1  0  0  0  0
 18 26  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 40  1  0  0  0  0
 23 25  2  0  0  0  0
 23 41  1  0  0  0  0
 24 25  1  0  0  0  0
 25 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53384789

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.18
10 0.28
11 0.1
12 -0.15
13 -0.15
14 0.03
15 -0.15
16 -0.15
17 -0.18
18 0.11
19 0.33
2 -0.08
20 0.23
21 0.04
22 -0.15
23 -0.15
24 0.18
25 -0.15
26 0.49
3 -0.56
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.84
40 0.15
41 0.15
42 0.15
5 -0.57
6 -0.56
7 0.37
8 0.37
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 3 acceptor
1 4 cation
1 5 acceptor
1 6 acceptor
5 2 5 19 20 21 rings
6 11 12 13 14 15 16 rings
6 20 21 22 23 24 25 rings
6 3 4 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
1

> <PUBCHEM_CONFORMER_ID>
032E965500000001

> <PUBCHEM_MMFF94_ENERGY>
80.3463

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.669

> <PUBCHEM_SHAPE_FINGERPRINT>
10673678 19 18201721730993549841
10763959 59 18265331716480150669
10928967 22 8718564834216594193
10937287 8 18123472945112741804
11045977 3 17968389931556643259
11059845 2 17765126747551613512
11640471 11 18051121786065929762
12107183 9 18048015644796839488
12166972 35 18129657470491437899
12173636 292 17836079349013113558
12422481 6 18042102362907263032
12633257 1 16298944393531504961
12788726 201 17758400674052334466
12925494 130 18120089478069696413
13583140 156 18116440241726022195
13590594 115 18122626046276172570
13878862 14 18263063458515422125
13965767 371 18188477094975909380
14251764 75 18194975260167737937
14848178 96 18342176712815404529
14849402 71 18338246985010764558
15081414 286 18338235960267630726
151778 21 18336266850611488941
15420108 30 18127386034736446450
16988056 13 18337953385816488700
17810953 82 18411138039212667697
17980427 23 17843937356948895114
18335252 114 18195519291105835349
20715895 44 18339913832255153505
21033648 29 17676767562043252975
21133410 127 17968377943760310341
21365058 113 18124333617746185494
21475661 188 18187076239900164517
21860390 5 18200597977663228446
21864079 5 18266741474790841964
22122407 14 18126581020505156097
23559900 14 18338517430928996427
245318 6 18338245967589461885
340366 18 18130222653564544567
376196 1 17700412765709818784
469060 322 17329160572246562186
474 4 18411134749183219091
5048184 11 18195530521754750125
57124632 79 18411136969686313064
6034566 193 18048607211431557645
6371009 1 17835216206341185988
7808743 9 17689441902764544440
9849439 229 18196090177605555041
9981440 41 18051965111400259538

> <PUBCHEM_SHAPE_MULTIPOLES>
519.97
11.64
5.62
1.37
18.61
1.79
-0.17
7.96
-2.03
-9.36
1.88
0.24
0.46
-0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
1113.521

> <PUBCHEM_SHAPE_VOLUME>
289.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$