19092
  -OEChem-04192409483D

 22 21  0     0  0  0  0  0  0999 V2000
   -5.2181   -0.6729   -1.0615 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.2184    0.6706   -1.0626 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1340   -0.5318    0.2452 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1341    0.5325    0.2444 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6087    0.4573    0.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6087   -0.4563    0.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3252    0.8270    0.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3250   -0.8266    0.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7642    0.3388    0.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7641   -0.3387    0.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6119    1.0934   -0.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6090    1.0977    1.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6088   -1.0952    1.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6118   -1.0939   -0.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1877    1.4211   -0.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1201    1.4748    1.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1874   -1.4222   -0.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1197   -1.4730    1.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9345   -0.2458    1.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4488    1.1923    0.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9347    0.2474    1.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4485   -1.1924    0.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  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 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
19092

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
200
283
233
11
125
12
90
15
289
177
4
179
244
3
215
111
92
190
2
227
126
230
263
63
21
253
151
7
186
217
6
196
272
153
173
107
95
13
258
105
281
91
108
154
228
194
292
201
207
243
278
238
19
117
174
165
290
52
62
73
127
291
222
242
8
279
87
175
134
20
60
286
149
5
277
99
139
193
270
98
124
191
68
195
57
180
77
43
262
257
17
37
213
140
224
40
178
256
112
197
16
169
46
79
271
144
187
287
9
103
273
249
113
33
164
275
184
31
221
36
226
41
269
211
86
137
241
251
158
44
182
205
132
28
250
84
130
264
64
220
254
81
204
148
94
65
10
285
82
26
167
168
104
119
229
236
170
147
118
142
66
131
208
288
138
212
218
115
266
192
23
282
69
159
198
55
245
123
163
89
29
93
156
106
259
35
274
75
202
14
232
56
78
145
268
234
121
101
22
171
239
25
114
284
162
155
189
265
32
237
74
42
199
235
122
160
276
67
116
161
143
18
128
53
80
96
214
136
206
58
30
100
280
150
102
133
50
260
47
34
71
59
188
49
97
219
157
120
54
225
110
248
252
185
109
141
48
88
70
203
51
129
146
72
152
83
247
38
166
223
135
76
255
240
267
246
27
172
85
39
24
183
216
209
261
231
210
181
45
176
61

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.29
10 0.29
2 -0.29
3 -0.46
4 -0.46
5 0.23
6 0.23
7 0.23
8 0.23
9 0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
3 3 5 7 hydrophobe
3 4 6 8 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
00004A9400000001

> <PUBCHEM_MMFF94_ENERGY>
12.7731

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
114248 4 18410575084663078976
14123238 8 18410575080368111624
1420 363 15410897374728508663
14251718 22 17988924491740597812
14455015 7 14476967787195835908
15501527 16 11314026868301991295
15501527 24 18410574002331320332
17834072 33 18341330067191631348
17834076 25 18410013234769892090
20605781 2 15140957348956553785
20621476 66 17750792156714462117
20645477 70 18337954472591212494
20719005 15 18202843253500412875
20767249 13 18411133624043881010
20767249 213 16588023520109587495
23402539 116 18273208678079989029
42788 4 16443064993165907513
49783359 22 13901901228874911709
57483677 66 15913326887994329302
58051976 100 18130782408193575047

> <PUBCHEM_SHAPE_MULTIPOLES>
217.23
13.76
0.99
0.93
0
0
0.23
0.01
3.66
0
0.02
0
0
-0.92

> <PUBCHEM_SHAPE_SELFOVERLAP>
344.385

> <PUBCHEM_SHAPE_VOLUME>
152.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$