2746092
  -OEChem-09192612203D

 31 33  0     0  0  0  0  0  0999 V2000
   -6.3014    2.1200    0.2106 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4316    1.9415   -0.4546 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9102   -1.7637   -0.1172 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3339   -0.3732    0.2598 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4815    0.0621   -0.0115 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9109   -0.2812   -0.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2352    0.2837   -0.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7190   -1.6553   -0.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6151   -1.2736   -0.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4114    0.4866    0.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4280   -2.1718   -0.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7879    0.5272    0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9282   -0.8637   -0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1202    1.7820   -0.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7559   -0.0409    0.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4666   -0.3196   -1.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4327   -0.4847    1.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5093    0.6036   -1.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4755    0.4385    1.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0137    0.9827    0.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5598   -2.3415   -0.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2583   -3.2400   -0.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8245    1.6068    0.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7930    2.6175   -0.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4730    0.7658    0.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7269   -0.6728    1.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1249   -0.6441   -0.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0794   -0.6110   -2.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0189   -0.9051    2.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9192    1.0190   -2.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8588    0.7242    2.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  0  0  0  0
  4  7  2  0  0  0  0
  4 10  1  0  0  0  0
  5  9  2  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  2  0  0  0  0
  8 11  2  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 18  1  0  0  0  0
 16 28  1  0  0  0  0
 17 19  2  0  0  0  0
 17 29  1  0  0  0  0
 18 20  2  0  0  0  0
 18 30  1  0  0  0  0
 19 20  1  0  0  0  0
 19 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2746092

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.18
10 0.05
11 -0.15
12 0.16
13 0.08
14 -0.11
15 0.18
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.08
20 0.18
21 0.15
22 0.15
23 0.15
24 0.15
28 0.15
29 0.15
3 -0.17
30 0.15
31 0.15
4 -0.57
5 -0.62
6 0.05
7 0.33
8 -0.15
9 0.39

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 4 acceptor
5 2 4 7 10 14 rings
6 13 16 17 18 19 20 rings
6 5 6 8 9 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>
1

> <PUBCHEM_CONFORMER_ID>
0029E6EC00000001

> <PUBCHEM_MMFF94_ENERGY>
54.5135

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18041288737519536897
11089746 13 17632572764815406152
11315181 36 16702301277852980457
117890 112 18343018904594378176
12236239 1 17917709080849900943
12596602 18 17240768418743961064
13103583 49 12252181827796897031
13167372 99 18411136918389694776
13544653 18 9871477529581116642
13583140 156 16226593178439121711
13631057 29 18129090299192248463
13668630 136 8286199465562106208
13675066 3 17530965799770152998
13740256 8 9151167662488855181
13785724 45 17976816485635447298
14251718 22 11959731573114779664
14350574 20 10159691396152608875
14576447 43 9871751282496565092
15183329 4 18343587335158035028
15188451 53 15068914117748200363
15348495 7 17313391174864844800
15537594 2 7853574595479875320
15716309 27 11891330946034325528
15778101 99 18412546509613204455
1601671 61 18409448098578130804
17780758 139 12901544637881347925
17870717 6 13973963204064278909
1813 80 8069749640851546130
18222031 100 8286201600244897326
19489759 90 16128659656199142506
19784866 170 18040433282738816239
19784866 240 8790881891886941131
19784866 34 18410855447607666039
19784866 9 18408322185733652002
200 152 9367353625741407838
20281389 69 18335700572116234112
20621476 66 18410015450783522084
20645477 56 17967529065185396319
20871999 31 14549022070178157139
21033648 29 18337664325616426928
21150785 3 12967122822512713904
21298829 104 18200316511941687929
21774942 28 17131277835559009256
22950370 63 8430325644680370142
23198884 109 15985108488061680297
23402539 116 18060697316746573932
23402655 69 18131347509814737783
23559900 14 16845566548126111418
270888 7 18269556049187580097
2767999 5 18202562878009112344
2838139 119 18343297072261907881
293599 30 18412545413837355270
300161 21 17846777395002755982
3004659 81 11311768454454727095
335352 9 18410292519645721534
34797466 226 14908177598740271088
351380 3 10737285753186271841
474 4 18411420596626313675
5104073 3 18116427227932092800
5385378 56 18336265622097764242
59682541 52 16629974204698038741
59755656 215 18341619170816360526
6328613 192 18337114587768566740
633830 44 18412262852392486614
7226269 152 18202285818522662712
7970288 3 8718827574503696545
9862886 166 12895063050515287277

> <PUBCHEM_SHAPE_MULTIPOLES>
401.48
15.56
2
0.95
3.95
0.07
0.02
9.07
1.76
-0.25
-0.16
-1.04
0.04
-0.36

> <PUBCHEM_SHAPE_SELFOVERLAP>
857.739

> <PUBCHEM_SHAPE_VOLUME>
226.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$