3016085
 OpenBabel05082101313D

 30 29  0  0  1  0  0  0  0  0999 V2000
    1.4485   -1.1555   -0.1192 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8321    1.3651    0.9918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4713   -1.7148    1.0305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5172    0.2484   -1.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6375   -0.0026   -0.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5803   -0.9507   -1.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5761    1.2003   -0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2418    0.4340    0.0861 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1011   -1.3339    0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0382   -0.2016    0.7700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7162    0.9408    0.9508 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8368    1.1706   -1.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9507    0.4793   -2.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9365    1.1250   -0.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2301   -0.1781    0.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2042   -0.8957   -0.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1271   -1.8313   -1.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1734   -0.7269   -2.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0165    2.0846    0.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9937    1.4272   -1.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9841   -0.3336   -0.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571   -0.7223    1.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100    0.5638    1.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3151    0.0815    0.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3359    0.7411    1.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3752    1.8131    1.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7023    1.6781   -1.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4229    0.4913   -1.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0959    1.9481   -0.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6103    1.7481    0.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2  8  1  0  0  0  0
  2 30  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  9  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 11  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 12  1  0  0  0  0
  8 21  1  6  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3016085

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
90
122
214
204
226
104
271
173
218
73
298
10
236
180
12
209
198
224
182
148
248
249
80
217
143
181
146
178
136
130
274
185
14
195
177
40
4
170
306
213
208
219
282
107
216
308
197
232
97
196
68
199
5
11
26
77
289
56
269
152
297
3
293
190
215
284
24
294
290
57
149
111
144
38
225
295
254
7
166
241
119
273
99
2
110
151
8
121
305
49
25
174
280
59
141
63
18
267
83
87
58
13
6
246
252
278
300
147
16
223
243
124
228
192
17
154
260
186
299
15
221
270
281
115
288
19
81
139
296
123
9
20
153
163
101
275
168
158
230
138
301
23
48
310
164
200
84
276
76
27
60
42
257
265
133
54
245
203
34
114
37
233
91
240
155
46
120
113
62
131
125
22
279
28
47
103
44
194
277
100
175
302
75
36
109
31
85
171
29
211
183
134
193
259
30
234
172
283
206
132
41
285
93
188
220
244
61
96
55
65
251
118
161
88
112
39
272
268
291
201
256
237
263
69
262
266
140
258
45
231
229
303
86
89
189
82
247
156
129
261
176
159
150
72
94
242
184
179
71
304
169
142
135
33
21
210
128
51
212
106
207
227
70
52
160
222
50
66
127
309
235
98
35
116
74
286
102
165
253
79
78
32
117
126
67
53
191
250
307
187
238
145
167
292
287
95
64
105
239
264
255
205
92
162
137
157
108
202
43

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.43
10 0.28
2 -0.68
3 -0.57
30 0.4
6 0.06
8 0.28
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 11 hydrophobe
1 2 acceptor
1 2 donor
1 3 acceptor
4 4 5 6 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
002E05950000007A

>  <PUBCHEM_MMFF94_ENERGY>
17.1755

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

>  <PUBCHEM_SHAPE_FINGERPRINT>
10149128 111 18410573993799602956
10857977 72 16226333612312264007
11031198 65 18131354093962783086
11127187 94 13686012176215821781
11132069 177 18114177549352274735
11769659 78 10953462920772732191
122479 349 18411418457426482760
12251169 10 17240484714683945863
13549 16 12679461963372055819
13764800 53 18336272343773894770
14123255 52 18131064922636844953
14251710 61 8070023402298964785
15775835 57 18273208699000970025
170605 34 18342175514635339479
177051 138 12324241654658805032
17834072 14 9367343708609141254
1798214 20 9871747970918914045
18186145 218 18408882901992804070
19107657 9 18335985349985956260
20653085 51 17846497083956927254
20742870 56 11527943426764526645
20828058 19 7997967990098771759
20871999 31 15769480041286256005
21041028 32 17979629040256481378
21501925 9 13118008807334394231
23500284 214 18339076094377734512
251288 83 16081380660557789953
9882013 296 17530689822673178697

>  <PUBCHEM_SHAPE_MULTIPOLES>
229.35
7.71
1.58
1.24
3.69
0.22
-0.17
-5.26
2.13
-0.29
0.16
-0.14
-0.04
-0.26

>  <PUBCHEM_SHAPE_SELFOVERLAP>
420.845

>  <PUBCHEM_SHAPE_VOLUME>
145.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
