5694
  -OEChem-04242420383D

 35 36  0     0  0  0  0  0  0999 V2000
    2.8921    4.5068    0.5275 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3682   -0.5995   -0.5798 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2609   -4.3222   -0.3169 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3117   -3.3618   -0.1244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1877    1.5221   -0.0892 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9882    0.5804   -0.3077 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9326    1.9746   -0.0200 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2733    0.2979   -0.4265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0435    0.4405    0.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1035   -0.7781   -0.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6438   -0.4929    1.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7039   -1.7116    0.8440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7048    1.2974   -1.4535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4739   -1.5689    1.4862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4252   -0.9543   -0.7855 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2120    1.6634   -0.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7296    2.9192    0.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3157    0.8037   -0.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1061    3.0158    0.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3511   -1.9694    0.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0915   -3.2630   -0.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6962   -0.3988    1.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6597    2.3323   -0.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3379   -2.5561    1.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0633    2.2078   -0.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8758    1.5558   -2.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4964    0.9381   -2.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1636   -2.2944    2.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0437   -0.0571   -0.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2905   -1.1880   -1.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9935   -1.7807   -0.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0929    3.7755    0.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4218   -2.0130   -0.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1248   -1.8368    1.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7565   -5.1615   -0.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 18  1  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  0  0  0  0
  3 35  1  0  0  0  0
  4 21  2  0  0  0  0
  5  9  1  0  0  0  0
  5 16  1  0  0  0  0
  5 23  1  0  0  0  0
  6 16  1  0  0  0  0
  6 18  2  0  0  0  0
  7 18  1  0  0  0  0
  7 19  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 14  1  0  0  0  0
 11 22  1  0  0  0  0
 12 14  2  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 17  2  0  0  0  0
 17 19  1  0  0  0  0
 17 32  1  0  0  0  0
 20 21  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5694

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
149
126
169
111
57
166
40
165
107
130
170
26
64
190
147
174
83
128
105
148
133
12
63
182
72
134
152
44
156
16
4
79
109
181
39
155
141
14
127
129
164
69
99
34
154
124
180
5
163
132
138
48
11
162
32
104
187
153
2
185
188
191
37
90
158
135
186
119
67
137
13
73
36
131
18
167
66
161
157
81
71
108
41
168
142
20
121
178
173
103
120
172
10
52
9
192
47
19
175
122
17
49
106
70
150
27
189
146
151
15
159
74
51
28
140
123
38
144
65
143
95
184
125
85
58
31
77
114
24
8
78
160
30
60
177
76
21
113
50
116
115
97
3
92
62
145
25
35
136
179
101
88
171
75
22
110
68
33
29
86
56
183
139
55
80
54
6
91
23
7
117
93
100
42
43
89
118
176
61
96
94
98
84
82
112
102
46
59
87
45
53

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.18
10 -0.14
11 -0.15
12 -0.15
13 0.14
14 -0.15
15 0.14
16 0.41
17 -0.15
18 0.72
19 0.49
2 -0.33
20 0.29
21 0.66
22 0.15
23 0.4
24 0.15
28 0.15
3 -0.65
32 0.15
35 0.5
4 -0.57
5 -0.6
6 -0.62
7 -0.62
8 -0.14
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
1 7 acceptor
3 3 4 21 anion
3 6 7 18 cation
6 6 7 16 17 18 19 rings
6 8 9 10 11 12 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0000163E00000001

> <PUBCHEM_MMFF94_ENERGY>
62.826

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.728

> <PUBCHEM_SHAPE_FINGERPRINT>
114674 6 18335987553394025314
12107183 9 18055365643562578281
12363563 72 18268718203466759846
12553582 1 18123488089325786986
12788726 201 17614561437086306058
13052359 8 17404018618606205424
13533116 47 18412267268246165747
138480 1 18411139100190519242
13955234 65 18269837665111916521
14251757 17 18188203217717074571
14659021 117 17616808834828155250
14844126 61 17398676701507814874
14866123 147 17403457373437750513
15352361 1 18266178327411973438
15375358 24 18045214101421067489
15635459 17 18335704978620512251
15927050 60 17908140233729070196
19049666 15 18334293184564141133
19427546 62 17834675281070079973
19930381 70 18338515236153157063
200 152 17843970475647085601
20645477 70 18336823216532532485
20693207 138 18260550021857199949
20832881 197 18263929835055058337
21285901 2 17749939064212739997
22182313 1 17823141284521031843
23526113 38 18261111854997551377
23557571 272 17314236742678257619
23559900 14 18409160013261818112
33824 294 18267024053526980232
3421961 26 18412542098333521416
4280585 95 18044369423393781210
463206 1 18409453570113972791
495365 180 18197486535924309545
5309563 4 18340769221888846910
59682541 52 18268408249421350375
621550 34 18192434301801694365
6669772 16 18055083309787704244
7399639 24 18047756185183658001
9709674 26 18334856125869235331
9777508 108 16973640123419529264

> <PUBCHEM_SHAPE_MULTIPOLES>
411.21
9.17
5.25
1.02
7.62
1.91
0.09
2.7
-1.43
-9.68
0.23
0.95
0.03
1.67

> <PUBCHEM_SHAPE_SELFOVERLAP>
844.687

> <PUBCHEM_SHAPE_VOLUME>
239.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$