1193198
  -OEChem-05191319563D

 33 35  0     0  0  0  0  0  0999 V2000
   -1.8881   -2.5410    0.1009 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4886    2.7095    1.3465 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.4781   -2.3159   -1.7806 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7172    1.3772   -1.4485 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2858   -1.4937    1.7195 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1196    0.3087    0.7938 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1563    1.8086   -0.7703 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3917   -0.0781    0.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6920   -0.6543    0.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1053    0.0009    1.5146 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2471   -0.5134    0.9816 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652    1.0365   -0.6133 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5138    0.0407   -0.7349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3143    0.0814    0.6281 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1419    1.4107   -0.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1248   -1.8577    0.8782 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9265   -0.2254   -1.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7523   -1.0447   -0.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9968    1.2903    0.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8766   -0.9614   -0.8884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1209    1.3734   -0.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5607    0.2477   -1.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1673    0.7053    2.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0362   -0.9680    2.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7646    1.9809   -0.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5041   -2.7196    0.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1648   -2.1315    0.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0357   -1.6865    1.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3299    0.4988   -1.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5573   -0.1880   -0.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0273   -1.2197   -1.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6653    2.3081   -0.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4385    0.3310   -1.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 11  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 15  1  0  0  0  0
  7 12  1  0  0  0  0
  7 15  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  2  0  0  0  0
  9 16  1  0  0  0  0
 10 14  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  2  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
 21 32  1  0  0  0  0
 22 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1193198

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
24
17
20
1
12
10
18
3
7
6
23
11
16
19
2
15
13
14
5
8
22
21
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.18
10 0.44
11 0.72
12 0.17
13 -0.14
14 -0.14
15 0.45
16 0.18
17 0.18
18 0.18
19 0.18
2 -0.18
20 0.18
21 -0.15
22 -0.15
25 0.06
3 -0.18
32 0.15
33 0.15
4 -0.08
5 -0.57
6 -0.42
7 -0.58
8 -0.09
9 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 5 acceptor
5 4 8 9 12 13 rings
6 14 18 19 20 21 22 rings
6 6 7 8 11 12 15 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>
1

> <PUBCHEM_CONFORMER_ID>
001234EE00000004

> <PUBCHEM_MMFF94_ENERGY>
61.1614

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.378

> <PUBCHEM_SHAPE_FINGERPRINT>
10622 236 18266155289086611103
11315181 36 17632583747157545080
11578080 2 18122030218169603672
11796584 16 17560805411392238494
12236239 1 18335703793568468673
12363563 72 16558754545957675651
12788726 201 18271808969750138777
13544653 18 14476971072877472144
13583140 156 16486401076244766968
14251757 5 18340206400895181735
14251764 30 18122064480099546107
14294032 229 17915186703078227865
14386348 63 15769774650135709933
14576447 43 18410007771402946510
15238133 3 11674865685185138102
16752209 62 18270950319851424675
17349148 13 18272089387616027686
17870717 6 17775010067966317351
18186145 218 16443068296259573920
19489759 90 17846218813194747968
19862831 5 18334855034805084873
200 152 18409453583198581156
20511986 3 18336249185690127040
20645477 70 17313105211826411210
20775438 99 16761094591806842751
20871999 31 18272652337732888337
21033648 29 14996280353214608492
21634736 98 18264772232343810676
22393880 68 18410005554840963420
231179 274 15647050469304932072
23379529 103 17842275058307599287
23402539 116 18413110541439604492
23402655 69 18113623382865371564
23557571 272 16845017805502785049
23559900 14 17917418848097484880
25 1 17240481403163940752
26918003 58 13038903331125407597
34797466 226 17560801056754439928
463206 1 17914884568818134975
474 4 17530972396934767736
633830 44 17458067036313307656
7495541 125 16271923844272201720
7970288 3 17844522412998932071

> <PUBCHEM_SHAPE_MULTIPOLES>
446.38
11.02
2.47
1.52
5.95
0.13
-0.01
2.45
5.01
-2.35
-0.1
0.01
0.18
-2.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
937.508

> <PUBCHEM_SHAPE_VOLUME>
256.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$