61296
  -OEChem-09042107383D

 28 27  0     0  0  0  0  0  0999 V2000
    0.1297   -0.6479   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9850    1.3695    0.0318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6717    1.2010    0.0389 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9070   -0.3804   -0.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4987   -0.9967   -0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3772    0.0349   -0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0773    0.5401   -1.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1963    0.3971    1.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9875    0.1468    0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2150   -0.7304    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5551   -0.0224   -0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7717   -0.9117   -0.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6326   -1.1994   -0.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3869   -1.6718    0.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3783   -1.6343   -0.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4433    0.6594    0.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4127    0.6720   -0.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1266    0.8408   -1.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4881    1.4586   -1.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7948    0.0301   -2.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5752    1.2935    1.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2429    0.7205    1.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0245   -0.2306    2.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1855   -1.3599    0.9063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1691   -1.3572   -0.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6766   -0.2984   -0.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7965   -1.5388    0.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7410   -1.5345   -0.9401 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>
0000EF7000000001

> <PUBCHEM_MMFF94_ENERGY>
11.187

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.304

> <PUBCHEM_SHAPE_FINGERPRINT>
10680689 15 17846781814893368783
10912923 1 17603868909554177329
11062470 55 17603588525483400454
14123238 8 17894632569223447511
17834072 33 18187366588136884135
17834076 25 18260269655018857390
190213 19 18410011022329036687
20279233 1 18060702801446444406
20645477 70 18270966735074349854
20719005 15 18410856568298497319
20828058 21 18202285800936364406
22485316 2 18201996620957318087
23048698 100 16805324392642746956
23402539 116 11458423574346441995
23532345 42 18412821412688689049
23557571 272 18270974456997851492
449060 50 16988840613711087538
522135 26 13686301279471064190
5374978 207 18334571352431488176

> <PUBCHEM_SHAPE_MULTIPOLES>
229.35
10.39
1.09
0.87
1.68
0.13
-0.01
-0.27
-0.04
0.47
0.01
-1.16
0.11
-0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
428.315

> <PUBCHEM_SHAPE_VOLUME>
143.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$