22757845
 OpenBabel05082101323D

 29 28  0  0  1  0  0  0  0  0999 V2000
    1.7097    0.2075    1.1335 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1854    1.8364   -0.4415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4306   -0.9314    1.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5591   -1.5810    0.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7041   -0.3441    0.2868 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2652   -0.5484   -0.5558 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3487   -1.3724   -0.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9240    0.5815    0.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4705   -0.7635   -1.4810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6034    1.6235   -0.6363 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3638    1.2919    0.6369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8102   -0.1721    1.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0014   -1.7001    1.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2690    0.4606   -0.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2859   -2.0156    1.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1878   -2.4102   -0.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0446   -1.0699   -1.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5778   -0.1368   -1.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6088   -1.7912   -1.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7648   -2.2010   -0.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6618    0.1598    0.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1818    1.1108    0.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3394   -0.4806   -0.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8306   -1.5198   -2.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1192    0.0781   -2.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8822    2.0982   -1.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0577    2.4036   -0.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3917    1.1679   -1.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1088    1.6196    1.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  6  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
22757845

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
208
132
38
268
191
74
263
106
305
9
266
235
59
226
170
229
248
93
22
177
192
277
228
14
288
237
246
267
219
142
92
300
242
140
164
52
100
254
293
284
182
130
138
292
11
41
91
206
273
223
95
175
115
227
151
257
195
88
213
298
265
255
154
270
297
119
201
211
189
159
4
26
272
258
7
252
126
245
234
166
85
49
139
146
155
199
193
152
225
218
275
183
69
97
251
240
190
30
3
136
262
33
249
307
156
304
202
203
10
66
180
121
220
117
70
250
109
207
238
308
216
172
29
131
157
184
214
285
125
215
247
209
101
169
306
105
174
232
171
162
143
90
135
51
110
99
256
8
137
289
303
103
200
89
173
18
12
231
141
79
241
2
15
42
291
290
176
224
294
56
116
72
243
296
17
76
276
61
65
261
133
129
260
253
244
96
64
37
204
188
148
75
104
302
21
81
239
185
280
299
122
279
221
58
144
271
19
168
259
35
165
82
295
197
286
32
6
98
48
194
5
53
60
62
67
179
87
94
13
123
210
112
167
301
124
84
236
274
113
43
102
20
128
68
54
281
47
287
45
269
217
39
57
31
73
230
222
282
283
187
111
118
63
150
278
16
34
40
83
205
55
28
186
46
160
44
120
80
178
77
145
86
23
161
50
71
108
163
134
78
36
114
264
158
107
147
27
233
196
212
127
24
149
198
25
153
181

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
11 0.66
2 -0.57
29 0.06
5 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 10 hydrophobe
1 2 acceptor
1 9 hydrophobe
4 3 4 6 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
015B41D500000084

>  <PUBCHEM_MMFF94_ENERGY>
12.9964

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

>  <PUBCHEM_SHAPE_FINGERPRINT>
12162725 195 18262787596559624849
12897270 3 17560801103592521499
12932764 1 18409459080683179003
13618510 140 18335979796720226101
13764800 53 17822025215477474281
13839132 238 18334858363225443255
14390081 3 18408037425138393755
15279308 16 18265336286019327146
15775835 57 17822286864552999209
17357990 137 16950288407425750086
18186145 218 18271528585626159305
19973954 147 18337956791392887387
20233049 118 17971191435032191956
20304884 271 18336541733003122441
20605781 55 18268138923978873313
20653085 51 18340775866524448531
21947302 44 18343016683647750343
22802520 49 18270414827164594483
230 275 18337381673839353673
23557571 272 17973447890712251899
305870 269 18041266691162399195
8030462 33 16415487059835283211

>  <PUBCHEM_SHAPE_MULTIPOLES>
214.64
5.27
1.87
1.21
3.21
0.44
0.07
2.54
1.38
-0.1
0.12
-0.54
-0.15
0.83

>  <PUBCHEM_SHAPE_SELFOVERLAP>
391.365

>  <PUBCHEM_SHAPE_VOLUME>
136.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
