61235
 OpenBabel05082101303D

 28 27  0  0  0  0  0  0  0  0999 V2000
    2.2715   -0.5096    1.3750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0374   -1.2561    0.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1997   -1.9050   -0.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7070   -0.2825   -0.7631 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2703   -0.8800   -0.7904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9674    0.3318   -0.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7358   -0.0253    0.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6487    1.1292    1.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4586    1.4638    0.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4245    1.9337   -1.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7470   -0.7593    1.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7472   -2.0468    0.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0847   -2.4771   -1.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6166   -2.6216    0.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0401    0.5285   -1.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9788   -0.8098   -1.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1616   -1.4180   -1.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9354   -0.3195   -1.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4312    0.9949   -0.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6983   -0.4505    0.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5436    1.6688    1.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3414    0.4886    1.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8661    1.8705    0.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2619    1.9900    0.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5141    1.6899    0.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2632    1.5352   -1.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5141    3.0264   -1.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4915    1.7081   -1.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  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
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  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
M  END
>  <PUBCHEM_COMPOUND_CID>
61235

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
5 0.06
7 0.45
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 10 hydrophobe
1 8 hydrophobe
5 2 3 4 5 6 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>
3

>  <PUBCHEM_CONFORMER_ID>
0000EF3300000111

>  <PUBCHEM_MMFF94_ENERGY>
8.473

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.299

>  <PUBCHEM_SHAPE_FINGERPRINT>
12696612 119 18335704910059213013
12897270 3 11959727230528427074
13618510 140 18412553110698668877
14390081 3 17632007568609887131
15775835 57 18262519320091638133
17834069 17 17969805135658752641
19973954 147 18342181097992636487
207724 885 18334850602504454018
21028194 46 18413103991825175723
21040471 1 18200874096847284382
21922407 69 16082501174454473583
230 275 18201439147139777739
241688 4 17691134729389445530
430814 3 18045236082678378300
5084963 1 18263062448776048711
66348 1 18052818336517822761

>  <PUBCHEM_SHAPE_MULTIPOLES>
199.93
3.93
2
1.18
2.41
0.11
-0.1
1.35
-0.71
-0.53
0.33
-0.3
0.22
-0.61

>  <PUBCHEM_SHAPE_SELFOVERLAP>
360.732

>  <PUBCHEM_SHAPE_VOLUME>
128.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
