1201205
  -OEChem-04252407433D

 27 28  0     0  0  0  0  0  0999 V2000
   -2.7052    2.5164    1.0240 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9266   -2.7871   -0.1139 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1487    0.5605   -1.3573 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7866    1.1783   -2.6648 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5659    0.0695    2.1515 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7503   -1.5960   -0.2115 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7075   -0.6684    0.4639 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3415    0.6018   -0.0030 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0480    0.2195    0.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3836    0.2797    0.9596 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7541    0.7331    0.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -0.0668    0.9869 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8946    0.7923   -1.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4263   -0.1417    0.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2279    0.9926    0.3909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8844   -1.3454   -0.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5134   -0.5620    0.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5090    0.9220   -0.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1655   -1.4161   -0.6582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9778   -0.2824   -0.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8207    1.0396    1.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2396    1.4916   -0.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0362   -0.2698    2.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1555    1.7956   -0.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5470   -2.3463   -1.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9753   -0.3374   -1.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2669   -2.4263   -0.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  0  0  0  0
  4 13  2  0  0  0  0
  5 10  2  0  0  0  0
  6 17  1  0  0  0  0
  6 27  1  0  0  0  0
  7 17  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
 11 17  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 14  1  0  0  0  0
 12 23  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 24  1  0  0  0  0
 19 20  1  0  0  0  0
 19 25  1  0  0  0  0
 20 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1201205

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.18
10 0.62
11 0.36
12 -0.18
13 0.58
14 0.03
15 0.18
16 0.18
17 0.66
18 -0.15
19 -0.15
2 -0.18
20 -0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.5
3 -0.24
4 -0.38
5 -0.57
6 -0.65
7 -0.57
8 -0.42
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
3 6 7 17 anion
5 3 8 9 10 13 rings
6 14 15 16 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
0012543500000001

> <PUBCHEM_MMFF94_ENERGY>
42.6762

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.581

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17489873773185105929
10369192 42 13915746386734973006
11370993 70 18343301457149327710
11578080 2 17753296998341492397
11796584 16 18202001023156722630
12107183 9 17693097362214293730
12236239 1 18113336423247234657
124424 183 17632293484129062306
12596599 1 17604157007375999490
12670546 56 18413384324256443224
13224815 77 13542471933773397412
13583140 156 17560790031435818706
14115302 16 18408887364416247563
14386348 63 16774085080826896493
14787075 74 11455875984409131234
15375358 24 16917072165382346279
15788980 27 18409732867372536970
15848702 151 18186802448424826118
16752209 62 18410566297919594715
17349148 13 18411417323739811095
1813 80 17531249405562163926
18186145 218 15864353596616690420
19141452 34 18333729113534487342
19433438 38 17131833144828556449
19489759 90 18131631162265916921
19862831 5 17894631478391321121
200 152 18187361047565716581
20279233 1 17203617003304504455
20600515 1 18272941513576216697
20612939 158 16950569912826038740
20645476 183 17895185637032497699
20645477 70 16805326625651181708
22854114 59 13758077402452747866
23402539 116 18272926116534652829
23557571 272 17703515419323697001
23559900 14 18201146754208618560
23598291 2 17822293543311463071
2838139 119 16950830429021864901
3060560 45 17240475923313497122
4214541 1 18342737394825425681
465052 167 17060618915159094686
474 4 16806171106242159708
559249 180 18338510850606224723
633830 44 16660646305651924062
67856867 119 18265332983548802772
6913067 236 16271917212394505069
7495541 125 17489299832568844624
77492 1 17968089854944204433
9709674 26 18130795546324726463
9971528 1 17894345601500718548
9981440 41 17105667241926061140

> <PUBCHEM_SHAPE_MULTIPOLES>
400.44
10.28
2.01
1.65
3.75
0.53
0.58
1.47
0.71
-1.52
0.06
1.28
-0.7
-1.52

> <PUBCHEM_SHAPE_SELFOVERLAP>
814.966

> <PUBCHEM_SHAPE_VOLUME>
235.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$