8031245
  -OEChem-05082409573D

 40 42  0     0  0  0  0  0  0999 V2000
    7.9754   -0.2192    0.6322 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.9187   -2.1901   -0.3337 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7044   -1.3413   -1.1661 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9856   -2.3785    0.6527 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1547    0.1536   -0.7868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7979   -0.0720    1.0681 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6660    0.2873   -0.2136 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6686    1.3588    0.6409 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8608   -0.1285    0.8031 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3486    0.2445    0.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8365   -0.9873    0.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4433    1.1721    1.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4572   -1.2458    0.6619 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5846   -0.1909    1.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3794    1.5604   -0.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1882   -0.9604   -0.5844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6617    2.3821    1.4909 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5441   -0.0311    0.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1943    2.2454   -1.6043 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0404   -0.0338    0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2724   -0.1588    0.6472 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9369    0.1802   -1.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4344   -0.0671   -0.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0991    0.2720   -2.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3477    0.1484   -1.4943 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8146    0.5472    2.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7388   -1.1859    1.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4467    1.3783   -0.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0494    2.2107    0.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2930    2.4520    0.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4848    2.3238    2.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2306    3.2948    1.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1391    2.4697   -1.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5507    1.6184   -2.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7507    3.1875   -1.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0102   -0.2864    1.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3360   -0.3269    1.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0105    0.2865   -1.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0331    0.4398   -3.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2446    0.2222   -2.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 11  1  0  0  0  0
  2 16  1  0  0  0  0
  3 16  2  0  0  0  0
  4 13  2  0  0  0  0
  5 18  2  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 18  1  0  0  0  0
  9 20  1  0  0  0  0
  9 36  1  0  0  0  0
 10 11  2  0  0  0  0
 11 13  1  0  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 19  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 37  1  0  0  0  0
 22 24  2  0  0  0  0
 22 38  1  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
 24 39  1  0  0  0  0
 25 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8031245

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
7
21
42
31
19
48
24
50
5
46
26
32
47
10
30
11
18
41
6
29
39
33
55
23
27
36
51
12
38
15
28
40
1
17
9
43
20
2
22
16
52
44
34
8
3
53
45
13
37
25
49
14
4
54
35

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.18
10 0.28
11 0.12
12 0.45
13 0.62
14 0.36
15 0.3
16 0.58
17 0.06
18 0.57
2 -0.24
20 0.12
21 -0.15
22 -0.15
23 0.18
24 -0.15
25 -0.15
3 -0.38
36 0.37
37 0.15
38 0.15
39 0.15
4 -0.57
40 0.15
5 -0.57
6 -0.42
7 -0.47
8 -0.62
9 -0.55

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 9 donor
5 2 7 10 11 16 rings
6 20 21 22 23 24 25 rings
6 6 8 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
007A8C0D00000007

> <PUBCHEM_MMFF94_ENERGY>
69.3656

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.601

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 11025803110874140094
10165383 225 18336261238165347557
10670039 82 18114172030604409029
11089746 13 17675926512762399044
11315181 36 18343306976814935704
12236239 1 17967249784720592226
12516196 113 16128659656605363634
12788726 201 18270119006870788312
13167372 99 17168144508057186988
13533116 47 18339638941753627106
13540713 4 17978500160117304019
13540713 5 18122618358717405619
13668630 136 16558756727796099326
13685833 64 16486977323195617991
13690498 29 18265892635341913295
13782708 43 16915961586583789158
13914758 101 17967811609835576400
14251752 14 18259982665304080158
14848160 23 17418379099341965486
14933364 13 10737284645965722818
15183329 4 17240196642938324470
15348495 7 12829503583683537468
15461852 350 18412547622389334622
15716309 27 13901913305911419702
17870717 6 18131641079714629447
1813 80 13614251399147122856
19489759 90 18342744009517978210
20511986 3 18187637021148140138
21150785 3 17749387092063994123
21267235 1 18271804679542020347
21623969 137 15554455093751420204
22122407 14 16588322569797756988
23198884 109 17749108911242569719
23402539 116 18412824689753809137
23559900 14 18202558505896059096
2838139 119 17022903432474184869
2916195 48 13767925745245605557
3004659 81 18410570717035020376
314194 84 14908183057933873934
335352 9 18343293778986888373
34797466 226 18059859518998627832
3633792 109 17895186654596764378
4015057 19 16486684878650933403
44880568 143 18131638863528205880
5283173 99 18412259540846256441
57724786 102 15357996589525603278
58902169 19 17531244006356263158
59755656 215 18202284705904957182
59755656 520 15430040963105775760

> <PUBCHEM_SHAPE_MULTIPOLES>
492.39
19.33
1.93
1.55
19.97
0.32
-0.52
-1.97
-7.69
-4.1
0.13
0.94
0.36
0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
1023.967

> <PUBCHEM_SHAPE_VOLUME>
284.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$