8305
  -OEChem-05132405563D

 25 26  0     0  0  0  0  0  0999 V2000
   -0.9315   -2.6212   -1.2544 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.6220    2.5774    0.9203 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.8565    0.9926   -1.6161 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.2875    1.5909   -1.4506 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3160   -1.0482    1.2811 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4367   -2.4820    1.0567 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1899   -0.5366    2.6398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1446   -0.4915    0.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7043   -0.3125    0.5201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6604   -1.1816   -0.6388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7473    0.6613    0.9210 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1801    0.9166    0.9762 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3368   -0.9535   -0.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8993    1.1369    0.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8124   -0.7059   -1.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4318    0.4534   -0.7985 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2884    1.5051    0.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4452   -0.3652   -1.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9210    0.8641   -0.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3341    1.2087    1.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6988    1.4360    1.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9914   -1.9119   -0.9194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2274   -1.2398   -2.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6472    2.4641    0.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9286   -0.8761   -1.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 14  1  0  0  0  0
  3 16  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 15  2  0  0  0  0
 11 14  1  0  0  0  0
 11 20  1  0  0  0  0
 12 17  1  0  0  0  0
 12 21  1  0  0  0  0
 13 18  2  0  0  0  0
 13 22  1  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 15 23  1  0  0  0  0
 17 19  2  0  0  0  0
 17 24  1  0  0  0  0
 18 19  1  0  0  0  0
 18 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8305

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.18
10 0.18
11 -0.15
12 -0.15
13 -0.15
14 0.18
15 -0.15
16 0.18
17 -0.15
18 -0.15
19 0.18
2 -0.18
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
3 -0.18
4 -0.18
5 1.32
6 -0.65
7 -0.65
8 -0.01
9 -0.01

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 6 acceptor
1 7 acceptor
6 8 10 11 14 15 16 rings
6 9 12 13 17 18 19 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>
1

> <PUBCHEM_CONFORMER_ID>
0000207100000001

> <PUBCHEM_MMFF94_ENERGY>
36.9955

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.315

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18336536171015193085
11046707 91 12247412180636331836
11640471 11 17968637402485694634
12173636 292 18273206500320385365
12363563 72 13973967601498879656
12507560 40 13407338678113263212
12788726 201 17972312090653000587
12824470 246 11815629553287321582
12892183 10 13262398873285844192
13544653 18 11455884737530920328
13675066 3 13912592914646002428
13994607 96 17896335759805654004
14142880 1 16951124113730870871
14251764 38 17465106342332294204
14341114 328 12179854887421905052
15342168 16 17313098661637203343
15475509 35 10517690260918099573
15534591 1 18334299781285443179
16752209 62 17703209729937893479
16945 1 17988638652966656642
1813 80 11599727319621500480
18186145 218 18114469980816918018
19784866 240 13254799066173484925
19862831 5 17989204854188871008
200 152 15985116236103379044
20361792 2 13254799057330238842
20671657 53 13470682667970378339
20871999 31 17775568641253326013
21524375 3 18335132064258750203
21713013 43 16630242601478175189
21731228 192 15430034378978731568
22393880 68 17703513268209291316
22907989 373 17758412038118191422
23366157 5 17909264681594478423
23402655 69 18271814505825839332
23419403 2 16383667494228728091
23526113 38 15984526918844983683
23557571 272 17841694502971234843
23559900 14 17560508625252717320
25 1 18335148553028355842
2637199 183 18340774736657853651
27216 239 15936693765053416013
2748010 2 16909716621930113323
3082319 5 17989488519667552340
4028521 119 18409727387031444036
474 4 18113056038654290068
49207404 50 14996284682415100497
495365 180 16154818017688283475
633830 44 18263092023751913913
81228 2 16155983752968787538
90316 7 11314307218208494663
9981440 41 17977089477908369016

> <PUBCHEM_SHAPE_MULTIPOLES>
390.6
8.95
2.39
1.81
3.3
0.44
-0.43
-6.39
5.78
-0.99
0.01
-0.02
0.13
-0.93

> <PUBCHEM_SHAPE_SELFOVERLAP>
792.955

> <PUBCHEM_SHAPE_VOLUME>
230.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$