3658116
  -OEChem-04262409303D

 34 36  0     0  0  0  0  0  0999 V2000
   -3.1043    1.0114   -2.3173 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -7.1237   -0.0825    1.0790 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8232   -1.4646   -1.2420 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0769    1.3004    0.4105 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0511   -0.6136    0.4872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4369    0.3460    0.1057 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563   -0.9828    0.0559 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3612    2.4909    0.4491 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9668    0.7665   -0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7527   -0.0213   -0.3163 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0970    2.1426    0.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2293    0.2766    0.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3643   -0.5759   -0.3308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7632   -0.4375   -0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8759   -1.6264   -1.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0522    3.1804    0.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6372    0.2613   -0.8522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2377   -1.0265    1.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9857    0.3712   -0.5127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5862   -0.9164    1.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4602   -0.2175    0.6594 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1028   -1.3479    0.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059   -2.8342    0.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4071   -2.4579   -1.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3760    3.0735    1.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4789    4.1886    0.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4607    3.1047   -0.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0910   -1.7238   -0.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5712   -1.5745    1.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6698    0.9157   -1.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9418   -1.3802    2.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7391   -3.3690    0.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3667   -3.0779    0.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9667   -3.1491   -0.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 21  1  0  0  0  0
  3 10  1  0  0  0  0
  3 15  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  5 22  2  0  0  0  0
  6 10  2  0  0  0  0
  6 13  1  0  0  0  0
  7 12  1  0  0  0  0
  7 22  1  0  0  0  0
  7 28  1  0  0  0  0
  8 11  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 11 16  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 29  1  0  0  0  0
 19 21  2  0  0  0  0
 19 30  1  0  0  0  0
 20 21  1  0  0  0  0
 20 31  1  0  0  0  0
 22 23  1  0  0  0  0
 23 32  1  0  0  0  0
 23 33  1  0  0  0  0
 23 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3658116

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
26
34
45
71
76
64
23
30
28
40
37
78
72
32
74
75
68
7
20
67
77
10
25
17
47
11
60
62
63
13
38
61
65
51
15
43
46
55
69
19
49
27
29
52
48
33
21
35
31
53
66
36
39
59
54
22
50
18
24
56
70
57
73
8
42
58
44
5
41
9
1
14
4
6
12
16
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.18
10 0.38
11 0.11
12 0.2
13 0.17
14 0.05
15 -0.11
16 0.18
17 0.18
18 -0.15
19 -0.15
2 -0.18
20 -0.15
21 0.18
22 0.57
23 0.06
24 0.15
28 0.37
29 0.15
3 -0.08
30 0.15
31 0.15
4 -0.02
5 -0.57
6 -0.57
7 -0.49
8 -0.41

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
5

> <PUBCHEM_CONFORMER_ID>
0037D18400000003

> <PUBCHEM_MMFF94_ENERGY>
44.2514

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 17822002104216438281
10688039 33 18261112933240681540
11045977 3 18114185267535385763
11370993 144 18335143124379552225
11405975 8 18341050812750228379
11545043 162 17748825202713975647
12166972 35 18060696212792305593
12236239 1 16988840575293901871
12403259 415 18113892763056174733
12422481 6 17630613323172215340
12507560 40 18187642530926692205
12553582 1 18341602695506727934
12616971 3 17846776321561456767
12633257 1 18272934942054155910
13134695 92 18272079526714598516
13140716 1 18129378361915048014
13167372 99 18130515154434025225
13533116 47 18413109463576691882
13540713 5 17914884573027972062
13583140 156 18187353320993709727
13675066 3 18186795919831670316
13685833 64 18335140869442840898
13782708 43 18186804694993798731
13785724 45 17984716514997840454
13911852 28 18195525896639851446
14341114 176 18187087273549887145
14739800 52 16557892580893077040
15475509 35 17385711483794443218
15475509 84 17917715665214796816
15961568 22 13614517485261670354
17349148 13 17775562044062194886
17844677 252 17240485797147833620
17980427 23 16702007721418479220
19433438 28 18040432192165282669
20567600 75 18041277677641431894
20832881 197 18261391105598272018
21033648 144 18058433473528534556
21033648 29 18188753025018296965
21150785 3 11530491042915064659
21267235 1 18340491067807747854
21279426 13 18191017902954098980
21344244 181 13407079146325474792
21682296 61 18339927008787673071
21792961 116 18188204300692658422
2297311 6 17095246900015031311
23402539 116 14908170950231097391
23557571 272 17530967952170929743
23559900 14 17531246171187961287
23622692 88 18131633396308339318
25147074 1 17845083141999982662
2838139 119 17988359270705071361
345986 75 18057595483018406386
3472631 163 14692567732352123571
34797466 226 16660655084638865542
4325135 7 8286200539398531506
465052 167 18411423890982586038
474 4 17917438652666186607
5104073 3 18201152277494642531
5486654 2 8142077676469175528
57724786 102 18339363066686347669
59755656 215 17385438796310672755
8863177 126 18041287663424753130

> <PUBCHEM_SHAPE_MULTIPOLES>
454.24
14.52
2.47
1.32
4.1
1.21
0.52
-4.71
-5.07
-4.12
-0.11
1.86
-0.05
1.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
957.306

> <PUBCHEM_SHAPE_VOLUME>
259.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$