2747545
  -OEChem-09182623423D

 32 33  0     0  0  0  0  0  0999 V2000
   -3.0755   -2.6705   -0.7766 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0299   -0.4630    0.0257 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1349   -1.8800    0.3435 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6812    0.0602   -1.1674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1457    2.1320   -0.3312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6620   -0.1100    0.0549 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3347   -0.0479   -0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6264    0.6158   -0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9077    1.0459   -0.7799 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4076   -0.8099    0.6838 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5535    1.3779   -0.8218 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0534   -0.4781    0.6418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7854    0.9620   -0.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6667    0.4560    1.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0783   -0.0875    0.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8182   -1.2023   -0.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6921    1.0826    0.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2106   -1.1462   -0.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0844    1.1387    0.5865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8437    0.0243    0.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6134    1.6561   -1.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7199   -1.6572    1.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2399    2.2321   -1.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3710   -1.0781    1.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1428    0.1434    2.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7323    0.2354    1.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5217    1.5221    1.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2787   -1.0480   -0.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1429    1.9575    0.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8171   -2.0058   -0.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5778    2.0463    0.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9277    0.0673    0.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  0  0  0  0
  5 13  2  0  0  0  0
  6 13  1  0  0  0  0
  6 15  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
  9 21  1  0  0  0  0
 10 12  2  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 29  1  0  0  0  0
 18 20  1  0  0  0  0
 18 30  1  0  0  0  0
 19 20  2  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2747545

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
9
7
1
10
2
3
12
8
11
5
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.18
10 -0.15
11 -0.15
12 -0.15
13 0.54
14 0.11
15 0.12
16 0.18
17 -0.15
18 -0.15
19 -0.15
2 1.2
20 -0.15
21 0.15
22 0.15
23 0.15
24 0.15
28 0.37
29 0.15
3 -0.65
30 0.15
31 0.15
32 0.15
4 -0.65
5 -0.57
6 -0.55
7 -0.01
8 0.09
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
6 15 16 17 18 19 20 rings
6 7 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
0029EC9900000004

> <PUBCHEM_MMFF94_ENERGY>
54.6781

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.465

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18341053012232757679
11045977 3 17632572786121314250
11315181 36 18272373087828987441
11524674 6 16917347021978387719
11796584 16 18060706091354652150
12107183 9 17690282608062536089
12236239 1 18334860510888439249
12507557 5 13254792460824961371
12516196 113 18201718465884897337
12553582 1 18260816103729013547
12596602 18 17704070702865671898
12616971 3 18040436615591175093
13167823 11 18408323315241342279
13288520 33 18411983555232869117
13533116 47 16950555555230292896
13862211 1 17894908516877831394
14251752 14 17458335308998400557
14251764 18 18411141325495255689
14341114 176 17847062198705813040
15183329 4 18334014994947034479
15188451 53 16414904366734763367
15537594 2 18187081749937348507
15788980 27 18410015450651237499
17349148 13 17458344130840166256
17492 89 18050567645285910175
17834072 33 18409169926135852140
17844677 252 18060423512587040896
17857418 61 18409444799652779374
1813 80 17748832882073381454
18186145 218 16515682294752561801
18222031 100 17894912910924929996
19141452 34 18412826888982988071
19489759 90 17346883330260740505
200 152 18186520999022759857
20612939 158 17749114434238411293
20645477 70 15574710249803346890
20681677 155 18411981360457283779
21033648 29 15267053688857746995
21267235 1 18335993038383493811
21641784 216 16443638887165505244
220451 1 18411144623412966842
22061861 79 14923939029553188018
23035841 295 18411139113049170802
23402539 116 18333447638262078885
23522609 53 18045251317207653836
23557571 272 17846507980505657336
23559900 14 18130779114233318465
23622692 118 17985536987206183383
29717793 49 18411138034922546781
300161 21 18341325626485487169
3004659 81 18261117387337577676
335352 9 18411700998509943157
34797466 226 17632021939744844556
351380 3 18186517704666747490
4214541 1 18412546509634355377
4325135 7 18333171674424618116
4463277 17 18334859411224051580
5104073 3 18339083803844226305
542803 24 17894352176404350568
559249 180 18409446960606930583
59755656 215 18059303063030698230
59755656 520 12679457582627415709
67856867 119 18266739262957297508
7226269 152 17632582604991793593
7495541 125 17917988408406397320
9971528 1 18040997383896921668

> <PUBCHEM_SHAPE_MULTIPOLES>
394.72
14.79
1.88
0.96
3.46
0.7
-0.03
2.67
-1.73
-1.36
0.32
0.88
-0.06
-0.93

> <PUBCHEM_SHAPE_SELFOVERLAP>
823.397

> <PUBCHEM_SHAPE_VOLUME>
224.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$