61296
 OpenBabel05082101303D

 28 27  0  0  0  0  0  0  0  0999 V2000
    0.1369   -1.1793    0.7689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6956   -0.3959   -1.2329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7742   -0.3018   -0.9219 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3190    0.3933   -0.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9731   -0.3491   -0.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3609   -0.4617    0.8662 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1441    1.8060    0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4057   -0.3437    0.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8216   -0.6214   -0.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0584   -0.3514    0.7829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2454    0.2384    0.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7445    1.5665    0.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6428    0.4711   -1.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0839   -1.3480   -0.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3410    0.2191   -1.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0102   -1.0224    1.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1544    0.5127    1.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0531    2.3931   -0.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9635    1.8080    1.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3174    2.3291   -0.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1955   -0.3709    1.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3735    0.1525    0.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5085   -1.3742   -0.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7762    0.3311    1.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3975   -1.2919    1.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6088    1.8864   -0.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9546    2.3157    0.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0491    1.4673    1.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  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
 10 11  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61296

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.43
10 0.12
11 0.45
12 0.06
2 -0.57
3 -0.57
6 0.28
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 10 anion
1 2 acceptor
1 3 acceptor
3 4 7 8 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>
5

>  <PUBCHEM_CONFORMER_ID>
0000EF70000000A2

>  <PUBCHEM_MMFF94_ENERGY>
26.6041

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 13614522956875456690
11132069 177 16877941671836485110
114248 4 16200428091563789178
11543360 7 17845933038797297767
12162725 195 18342461447498011480
12251169 10 15574722408254465467
12932764 1 17023170665692522498
13922767 16 18408885148830288416
14251710 61 8790616913363214936
14350558 41 9439402436645101048
15477762 27 11167936961716465552
177051 138 8214141845738238216
17834072 32 18124881153632121929
18186145 218 18259989270921511958
18342897 14 18187085062016094168
20281407 28 8935003650582355675
20645476 183 17917987282829735695
20645477 70 14907910353401708140
20671657 53 14620799305682899922
20711983 171 18130509643500120125
20871999 31 17203317923805499805
21119208 17 17775290460769511748
212847 35 18114186328513594356
21293036 1 15267344028536244494
22485316 2 9439406813137452881
23402539 116 18059850641269448508
23402655 69 17988929942012210248
265663 24 18342453746653363366
449060 23 11167947943652539625

>  <PUBCHEM_SHAPE_MULTIPOLES>
229.35
8.31
1.31
0.99
0.09
0.68
-0.07
2.59
-0.24
0.13
0.17
-0.24
-0.13
-0.4

>  <PUBCHEM_SHAPE_SELFOVERLAP>
429.627

>  <PUBCHEM_SHAPE_VOLUME>
142.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
