16670
 OpenBabel05082101303D

 32 31  0  0  0  0  0  0  0  0999 V2000
   -2.2052   -0.9382   -0.1921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1772    0.0958    1.6271 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0338   -0.3840   -0.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4565   -1.7135   -0.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5136   -0.4680    0.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0131   -1.5673   -0.9224 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1098    0.8762    0.7656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8577   -1.0661    0.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9505    1.9196   -0.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9428    0.0365    0.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4226    1.0306   -0.6035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4457    2.1784   -0.7890 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5016   -0.0270    0.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8850    0.3563   -0.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5573   -2.4729    0.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0256   -2.0679   -1.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6364   -1.1833    1.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0854   -0.8639   -0.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4015   -2.5318   -1.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1131   -0.8800   -1.7717 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6310    1.2323    1.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1746    0.7393    0.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5168   -0.0929    0.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8270   -1.7818    1.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3023    1.5438   -1.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5409    2.8079   -0.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9120    2.2470   -0.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5990    0.5141   -1.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3968    1.4094   -0.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4785    1.8139   -1.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8348    2.8990   -1.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2718    2.7000    0.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  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 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
16670

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
10 0.66
11 0.06
2 -0.57
8 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 12 hydrophobe
1 2 acceptor
1 9 hydrophobe
5 3 4 5 6 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
0000411E000000B0

>  <PUBCHEM_MMFF94_ENERGY>
13.3305

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

>  <PUBCHEM_SHAPE_FINGERPRINT>
11127187 94 11312052145576501225
11543360 7 13398621797141318714
11615756 256 18341618053381408968
122479 349 18409164437373415090
13897977 13 18334015029201290797
14123260 362 17632587053770556443
14251710 61 8502375563706808992
14252887 29 13406791104522654394
15342168 16 18059307478330638849
17834072 32 18410291393504907869
18186145 218 18131359574678708374
19107657 9 17988933279270033434
19782 4 18341879780229965120
20767249 462 18413384341536324564
20871999 31 13110954319434991027
21499 59 17989202629396240679
21524375 3 18201152239145969542
21652331 79 18335139833981292956
21713013 43 12103837969097350529
22485316 2 11097854107663173802
22926399 37 17917987244580906233
23503958 25 18262535688085227404
27216 239 18334013878608939273
548570 60 18343858914087185320
8050 44 18265610983706638213
8199 26 18193839477883635788

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
8.36
2.16
1.04
3.49
0.67
0.21
4.77
1.4
0.36
-0.7
-0.55
0.02
0.54

>  <PUBCHEM_SHAPE_SELFOVERLAP>
426.443

>  <PUBCHEM_SHAPE_VOLUME>
151

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
