20899656
  -OEChem-04192420513D

 31 32  0     0  0  0  0  0  0999 V2000
   -6.7833   -0.2482   -0.3046 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7464   -0.7808    0.2570 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3851    1.7671    0.8208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8897   -0.3737    0.0510 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6405    0.7048   -0.4415 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2343   -1.0979    1.1053 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4183    0.3137    0.3967 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3273    1.0075   -0.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2821   -0.3444   -0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0139    0.6514    0.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9336   -0.7398    1.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8858    2.1680   -1.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9776    0.8126    0.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9787   -1.4717   -0.4674 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0202   -0.3441    0.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3695    0.8423    0.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3707   -1.4421   -0.5513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0661   -0.2851   -0.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9103   -1.1397   -1.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4602   -1.2516   -0.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3063   -1.3488    1.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5750    3.0015   -0.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7040    2.5249   -1.8409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0598    1.8849   -1.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5180    1.7269    0.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4497   -2.3800   -0.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8997    1.7503    0.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9003   -2.3279   -0.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9257   -1.4902   -1.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7290   -0.2415   -2.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2064   -1.9212   -1.8050 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 15  1  0  0  0  0
  2 19  1  0  0  0  0
  3 10  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 20  1  0  0  0  0
  5  8  2  0  0  0  0
  5 15  1  0  0  0  0
  6 11  1  0  0  0  0
  6 15  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 16  1  0  0  0  0
 13 25  1  0  0  0  0
 14 17  2  0  0  0  0
 14 26  1  0  0  0  0
 16 18  2  0  0  0  0
 16 27  1  0  0  0  0
 17 18  1  0  0  0  0
 17 28  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20899656

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
15
5
14
16
10
4
13
17
3
2
7
11
9
6
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.18
10 0.54
11 0.16
12 0.14
13 -0.15
14 -0.15
15 0.72
16 -0.15
17 -0.15
18 0.18
19 0.23
2 -0.33
20 0.37
21 0.15
25 0.15
26 0.15
27 0.15
28 0.15
3 -0.57
4 -0.55
5 -0.62
6 -0.62
7 0.09
8 0.17
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 19 hydrophobe
1 3 acceptor
1 4 donor
1 5 acceptor
3 5 6 15 cation
6 5 6 7 8 11 15 rings
6 9 13 14 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
2

> <PUBCHEM_CONFORMER_ID>
013EE74800000001

> <PUBCHEM_MMFF94_ENERGY>
56.1077

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.52

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 16515400772562989329
11796584 16 17704076166380771766
12107183 9 17687175397093062545
12236239 1 18410012134794255168
12730499 353 15502377816012163448
13167823 11 18409164450268814467
13288520 33 18201720639122186849
13533116 47 14979962432765152278
13668630 136 18341895195073617903
13862211 1 18114458977548698906
14251752 14 18335414639332514541
14576447 43 18260827081960892786
15183329 4 18334862697074272462
15475509 35 16844726414391073910
15788980 27 18343303681984175527
17834072 8 18407758127551892247
18186145 218 17095516340023964601
18222031 100 18408043988291540160
18681886 176 18341326782032202058
19489759 90 16630527324204360123
19784866 240 18273221888818915472
200 152 18334857212348281456
20279233 1 16128660777454528237
20612939 158 17967537903964542292
20645477 70 18260829306295061442
21150785 3 18409737270568590484
21267235 1 18411705396176697819
21641784 216 16660936457063863060
22079108 93 9439396917933703628
221357 26 17531240651886214309
22224240 67 12535339091726308278
2297311 6 18202286883616302049
23035841 295 18342738494331902074
23402539 116 18413385419304213964
23402655 69 17822567214026764852
23557571 272 17703514298289551977
23559900 14 18201148961827161329
26918003 58 14333125299668571167
2838139 119 13479713005042696726
29717793 49 18343021099027144220
3004659 81 18409728469304913741
33382 64 17346324744094799518
34797466 226 17561088034053839316
351380 3 18408882923541629762
3545911 37 18412261727448437283
4214541 1 18410571778108233073
5104073 3 18059012929726726291
559249 180 18341328899345694071
58051976 100 18260265287148088519
59755656 215 18201440237961751327
9971528 1 18261107508892100372
9981440 41 17254275042865620032

> <PUBCHEM_SHAPE_MULTIPOLES>
375.92
14.88
1.61
1.05
4.21
0.45
0.13
-5.39
3.15
-0.38
0.32
-1.09
-0.05
-0.62

> <PUBCHEM_SHAPE_SELFOVERLAP>
775.759

> <PUBCHEM_SHAPE_VOLUME>
219

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$