195253
  -OEChem-04252412203D

 37 40  0     1  0  0  0  0  0999 V2000
    6.6900   -1.7243   -0.6134 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.3482    0.6800   -1.5463 S   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6325    0.4417   -2.2830 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9123    3.0160    0.2151 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3263    0.7388    0.1686 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3078   -0.1772    0.1908 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7379    1.9977    0.8852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3128    1.6304    0.5973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6504    2.0059   -0.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9069    0.2238    0.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9813   -0.8056    0.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1411   -0.6965   -0.3975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3134    2.5119    0.5637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7956   -1.9155    1.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0882    2.1070    0.3021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1080   -1.7069   -0.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6258    0.1417   -0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7696   -2.9097    1.2905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9240   -2.8042    0.5188 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7598    0.7546    0.5131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7494   -1.0487   -0.7375 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0164    0.1776    0.3298 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0060   -1.6258   -0.9208 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1396   -1.0127   -0.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1409    1.3167    1.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7882    2.9889    1.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6970    1.9468   -0.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5299    2.9465   -0.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4955    3.5704    0.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9044   -2.0112    1.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0144   -1.6632   -0.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6288   -3.7666    1.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6814   -3.5813    0.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7003    1.6617    1.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8886   -1.5441   -1.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8903    0.6623    0.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0876   -2.5518   -1.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2  3  2  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
  4 15  2  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  5 17  1  0  0  0  0
  6 10  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  2  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 12 16  2  0  0  0  0
 13 15  1  0  0  0  0
 13 29  1  0  0  0  0
 14 18  1  0  0  0  0
 14 30  1  0  0  0  0
 16 19  1  0  0  0  0
 16 31  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 19  2  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 22  1  0  0  0  0
 20 34  1  0  0  0  0
 21 23  2  0  0  0  0
 21 35  1  0  0  0  0
 22 24  2  0  0  0  0
 22 36  1  0  0  0  0
 23 24  1  0  0  0  0
 23 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
195253

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.18
10 0.35
11 0.09
12 0.06
13 -0.14
14 -0.15
15 0.62
16 -0.15
17 0.12
18 -0.15
19 -0.15
2 0.24
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 0.18
29 0.15
3 -0.5
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
4 -0.57
5 -0.11
6 -0.51
7 0.14
8 -0.12
9 0.19

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0002FAB500000001

> <PUBCHEM_MMFF94_ENERGY>
85.7575

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.55

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17896596199008456469
105312 117 17677040232104950559
11135609 12 18263086668128533273
11315181 36 18334860502884060654
12293681 160 17983844589444957321
12363563 72 18339938107188621338
12553582 1 18337108960553716112
12623949 98 17690301712384029959
12788726 201 17985260764162144528
13140716 1 18343032102549305640
13540713 4 18264198287448529289
13544653 18 17917993884420952272
13761468 95 15721906161769863086
14251740 79 18333168367068035715
14251757 17 18335412508633064547
14790565 3 17762906463516654185
14866123 147 18339653265442834931
14931854 50 18263346041678136591
15196674 1 18413673504852778120
15250474 111 18117275862078712114
15352361 1 18412268367315019642
15880784 105 16702008778064349390
17357779 13 18343577456137259060
17492 89 18339926042546339562
18927931 339 18272942596018251694
200 152 17632570543953375460
20693207 138 18261956370195836525
20775438 99 16834826673407847287
21033648 29 17560787832444491626
21033650 10 17240479178724737828
21279426 13 18335691798368239703
221490 88 18339083808144454680
22182313 1 18194108836193167073
22393880 68 18113889481532322762
23402539 116 18341331081326133148
23466295 7 18115604758474344923
23559900 14 18411130376996208584
3178227 256 18193577579637315121
329604 57 18336275638646917430
335352 9 18411704270953347005
4015057 19 18201145611731948048
4073 2 18340772555500386650
4280585 95 18334008368466780156
4921388 177 18187369826478882595
5104073 3 18273496750411095978
5283173 99 18335132047348068812
59755656 520 18189336780040777929
633830 44 13552014560984127185
9709674 26 18339078306011572273

> <PUBCHEM_SHAPE_MULTIPOLES>
477.93
11.78
3.26
1.24
15.79
0.03
-0.44
-6.42
-3.47
-2.33
0.97
-1.34
-0.15
1.69

> <PUBCHEM_SHAPE_SELFOVERLAP>
1032.546

> <PUBCHEM_SHAPE_VOLUME>
262.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$