11291199
  -OEChem-04192420543D

 50 51  0     1  0  0  0  0  0999 V2000
   -2.5447   -4.5061   -0.8793 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4389    2.9694   -0.8351 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4565    2.2315   -1.6960 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2892    0.8618   -0.1290 N   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8807    2.1245    0.5866 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8054    0.6782   -0.1980 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8815   -0.6767    0.5512 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2547   -1.3320    0.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0249    1.5547    0.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3977   -0.3743    0.6539 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5175    1.4423    0.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7658   -1.6432    0.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4268    1.7404    0.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2511   -2.4996    1.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2634   -1.6665   -1.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1441    3.5942   -0.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7738   -3.3861    0.8286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7615   -2.5529   -1.4392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2801   -3.4128   -0.4709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2244    2.5876   -0.5419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9414    1.1438    0.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9405    1.3883    1.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3692   -0.2666    0.6052 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8574    0.5047   -1.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7936   -0.4548    1.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3511   -2.2358    0.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3463   -1.6567   -0.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9796    1.8561    1.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0251    2.4716   -0.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3432   -0.8796    0.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3984   -0.1605    1.7309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4795    1.6881    1.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3534    0.8299   -0.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3774    2.6411   -0.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3685    1.2396   -0.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4693    2.0482    1.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6382   -2.4890    2.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6521   -1.0363   -1.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0693    3.8033    0.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3871    4.5320   -0.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1683   -4.0501    1.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1434   -2.5664   -2.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5669    2.4328    1.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4639    1.2564   -0.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7686    0.6737    1.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4659    1.2926    2.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3598    2.3982    1.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6926   -0.4474   -0.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1653   -1.0171    0.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7982   -0.4213    1.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 11  1  0  0  0  0
  2 16  1  0  0  0  0
  3 20  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 43  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 17  1  0  0  0  0
 14 37  1  0  0  0  0
 15 18  2  0  0  0  0
 15 38  1  0  0  0  0
 16 20  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 19  2  0  0  0  0
 17 41  1  0  0  0  0
 18 19  1  0  0  0  0
 18 42  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11291199

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
77
53
17
39
82
108
60
66
116
27
90
64
34
99
14
19
86
125
95
103
115
13
91
9
12
55
23
61
74
56
78
54
40
4
114
30
119
72
79
7
46
62
43
106
113
37
8
28
26
87
33
52
69
76
71
123
80
47
70
5
92
83
6
73
97
75
112
93
111
89
88
63
57
59
84
50
110
2
31
68
126
49
107
96
38
44
10
81
58
22
45
94
36
29
41
100
11
98
104
118
32
67
20
102
48
3
124
42
85
122
65
18
121
15
109
120
21
51
16
35
117
24
105
101
25

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.18
10 0.27
11 0.23
12 -0.14
13 0.27
14 -0.15
15 -0.15
16 0.29
17 -0.15
18 -0.15
19 0.18
2 -0.46
20 0.57
21 0.3
3 -0.57
37 0.15
38 0.15
4 -0.81
41 0.15
42 0.15
43 0.37
5 -0.73
7 0.14
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 3 acceptor
1 4 cation
1 5 donor
3 21 22 23 hydrophobe
6 12 14 15 17 18 19 rings
6 4 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
00AC4A3F00000001

> <PUBCHEM_MMFF94_ENERGY>
46.4857

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10064457 181 18272374187092974841
1100329 8 18121780788576013935
11014199 57 17834398204139633570
11488393 25 17481153297437084030
12156800 1 17979951446081574365
12788726 201 18118103982922130466
13140716 1 17977105982935203152
13402501 40 18261682467579265433
138480 1 16898485711641470967
14223421 5 17760650265587417997
14363568 33 17693396451042249803
14765038 42 18271541848016463977
14866123 147 18337095775627291554
17138139 8 17697270240981123053
19591789 44 18265613170082102166
1979834 28 18122935078390932425
20261772 1 18410296916853592320
21041028 32 17761495089907200198
21197605 99 18266475359387783451
21202864 24 18411984688866981792
21344244 78 17334198521565984467
22113638 7 18336551620133960301
23559900 14 17543341666350194096
238 59 17832116365656613197
5486654 2 18410863161332383188
6438718 38 18131064995582555270
7471813 234 17550378978975918382
81228 2 18049980466962718056
9709674 26 17472131783267042949

> <PUBCHEM_SHAPE_MULTIPOLES>
463.22
8.11
5.7
1.25
4.99
2.53
0.1
-4.1
-2.6
-5.43
1.38
-1
0.14
-1.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
918.656

> <PUBCHEM_SHAPE_VOLUME>
279.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$