20890249
  -OEChem-04252404033D

 33 34  0     0  0  0  0  0  0999 V2000
   -3.5034    2.3243    0.4217 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5663   -0.9261   -0.8414 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8719   -0.4207    1.2223 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1806   -2.2344    0.0576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7717    0.1454   -0.5950 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3219    0.5920   -1.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6484    0.5156   -0.7356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0466    0.2286   -1.3073 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2777    1.4742    0.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1949   -0.2328   -0.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5301    1.0191    0.5322 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8103   -0.2699    0.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7269    2.8235    0.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9093    0.6486    0.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5468   -1.5819   -0.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9758    0.1808    1.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6130   -2.0495    0.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3274   -1.1683    1.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9548   -1.0687    0.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1531    1.6275   -1.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3627   -0.0141   -2.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2212    1.2420   -1.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9989   -0.4013   -2.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8157    0.7369    0.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1873    1.6141    1.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6528    3.4025   -0.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7295    2.7540    0.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3618    3.3843    0.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9990   -2.2823   -1.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5426    0.8546    1.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8866   -3.1001    0.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1575   -1.5328    1.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6493   -0.9880    1.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  7  1  0  0  0  0
  2 12  1  0  0  0  0
  3 19  1  0  0  0  0
  3 33  1  0  0  0  0
  4 19  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  2  0  0  0  0
 11 25  1  0  0  0  0
 12 19  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 29  1  0  0  0  0
 16 18  1  0  0  0  0
 16 30  1  0  0  0  0
 17 18  2  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20890249

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
42
69
90
72
66
92
48
64
99
91
77
81
58
46
79
52
96
34
70
57
94
37
44
50
28
83
30
67
20
54
3
84
8
85
87
60
24
53
26
4
47
56
59
31
82
55
27
62
19
68
76
33
21
10
38
15
7
95
49
2
13
14
88
74
93
98
22
5
65
78
97
61
9
39
101
35
29
75
73
32
71
12
40
36
6
102
25
100
80
43
18
89
11
51
45
63
17
86
23
16
41

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.18
10 -0.14
11 -0.15
12 -0.05
13 0.18
14 0.18
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.81
2 -0.08
24 0.36
25 0.15
29 0.15
3 -0.65
30 0.15
31 0.15
32 0.15
33 0.5
4 -0.57
5 -0.9
6 0.45
7 -0.14
8 0.41
9 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
3 3 4 19 anion
5 2 7 9 11 12 rings
6 10 14 15 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
013EC28900000001

> <PUBCHEM_MMFF94_ENERGY>
33.5169

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.58

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 11312060946112281335
10319926 262 18201452341490346871
10498660 4 11383843644937022791
11089746 13 11383827161221630766
11405975 8 18413111671342959929
11543360 7 8358261432187588021
11545043 162 17967244291494551685
11796584 16 17315617527355919122
12107183 9 18195816167376846745
12363563 72 16081366393040430085
12403259 118 17561089129027607953
12507557 5 18273213093063873673
12596602 18 18409729581733274449
12633257 1 18272655679212312951
12670546 177 8070031064340915463
12892183 10 18343014536301707156
13103583 49 18339366266457640705
13167823 11 18408041827189864779
13533116 47 18263365953009201251
13583140 156 17989196032563642749
13675066 3 17704072880297805788
13914758 101 18410004422056150821
13955234 65 17896887749620019852
1420 369 17749390399072637539
14251764 30 18188490169051816514
14341114 176 18412549829079689761
14420673 8 18266182725268684478
14849402 71 18198058291220525520
15188451 53 18335699498928369479
15463212 79 12031786929712727805
15475509 84 17703791362989205528
15842332 3 17486194901884354644
15880784 105 18261678172516582107
17780758 139 18409444765551523353
17870717 6 13984658166499797427
1813 80 17530688697164966076
18222031 100 16660640790797871743
18785283 64 18263357170070716924
19050596 39 18272375312590268261
193927 3 17095528413319341415
19784866 34 13614249169937503805
20281475 54 18260551134158751452
20645477 70 15213305282588532429
20681677 274 18339363101451800249
20871999 31 10737285762345801773
21033648 29 16988267673579255802
21065198 48 18341335595231461117
21065199 12 18343021099080053893
21637258 2 16588292874920794986
22950370 63 18261396616056922460
23402655 69 9007064568961803220
23559900 14 18335696195987723053
26918003 58 18413386527632538701
2767999 5 13110959812498124770
2838139 119 11671770581876197194
312423 11 17895485798894864357
3286 77 18335138725779374084
351380 3 17168143442351383451
3737641 26 18116711803575224938
42 15 18410015446467085629
4214541 1 18411420592415807261
4259306 186 15430311408685415610
5104073 3 18343865532431445913
5924683 9 17845648274535599943
960060 61 12685081622914654243

> <PUBCHEM_SHAPE_MULTIPOLES>
380.01
13.84
2.35
1.17
2.23
0.76
-0.13
-6.51
5.78
-0.02
0.34
-0.19
-0.03
-0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
780.216

> <PUBCHEM_SHAPE_VOLUME>
220.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$