22150013
 OpenBabel05082101323D

 26 25  0  0  1  0  0  0  0  0999 V2000
   -2.0809   -1.2125    0.3711 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8703   -0.8079   -1.6524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0331    0.0398   -0.4409 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0426    1.3419    0.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0732   -0.8718    0.7530 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3656   -0.5549   -0.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929   -0.7437    0.6784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1619    2.4127   -0.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0445    0.6768    0.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6280   -0.2804    0.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4121    0.2134   -1.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7420    1.2044    1.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0520    1.7664    0.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7188   -0.2341    1.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8200   -1.9046    1.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9932   -1.4219   -0.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0221   -1.0527    1.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4725    2.6106   -1.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2512    3.3491    0.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8892    2.1355   -0.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6308    1.3896    1.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1362    0.7387    0.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7609    0.9765   -0.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4519   -0.9772    0.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8053    0.2099   -0.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6376    0.4531    1.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 10  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 11  1  6  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
22150013

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.46
10 0.23
2 -0.57
3 0.29
5 0.06
6 0.45

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 10 hydrophobe
1 2 acceptor
1 8 hydrophobe
1 9 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
0151FB7D0000003B

>  <PUBCHEM_MMFF94_ENERGY>
13.0587

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18273495701822065227
10857977 72 18412257354775909411
11062470 55 17313099761270351507
14128692 85 17168430457883521515
14993402 34 18059284495628224695
16945 1 18340753923161960808
19973954 147 18267297630406759344
20653091 64 18193006039294834507
21040471 1 17400373251880228693
21922407 69 17678194723308434124
23552333 60 17168443613383959071
5084963 1 18059000680084339106
528862 383 17828474005350487520
528886 8 10807939262375032072
68250623 7 17618504719248224647

>  <PUBCHEM_SHAPE_MULTIPOLES>
203.78
4.48
1.83
1.03
0.71
1.32
0.32
-0.93
-1.26
0.14
-0.05
-0.25
-0.23
0.02

>  <PUBCHEM_SHAPE_SELFOVERLAP>
359.13

>  <PUBCHEM_SHAPE_VOLUME>
135.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
