131751115
  -OEChem-09042103193D

 30 30  0     1  0  0  0  0  0999 V2000
    0.3392   -0.9961    0.0914 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1836   -2.3340    0.3336 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8534    1.6880   -0.1320 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4891   -0.1263   -1.4630 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1082    0.4163    0.0274 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2128    1.0258    0.8645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2819    0.7349    0.5449 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3628    0.0616    0.6620 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3626    0.0692   -0.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7633    0.4199    0.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6589   -1.2310    0.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8431   -0.2727   -0.6333 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    0.4980   -0.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2361    0.0465   -0.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2026    0.7223   -1.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9334    1.0237    1.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4071    2.0640    0.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4322    1.8209    0.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3863    0.3775    1.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9388   -0.0597    1.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2351   -1.0198   -0.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2598    0.3905   -1.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9083    1.5064    0.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8604    0.1187    1.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7668    0.0431   -1.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6926   -1.3584   -0.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3554   -0.2886    0.9211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4315    1.1229   -0.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9924   -0.4578   -0.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6295    2.0630    0.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3 13  1  0  0  0  0
  3 30  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 12 14  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
131751115

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
269
9
280
236
218
25
295
273
45
309
277
34
317
16
65
245
319
38
292
251
312
177
158
62
107
323
287
231
306
264
4
60
223
250
215
116
262
271
21
272
288
35
211
10
328
2
239
291
321
52
258
17
318
243
170
282
79
290
11
275
267
49
37
300
283
41
315
176
246
298
8
320
302
13
234
297
26
174
164
284
324
115
203
39
304
242
44
162
86
331
214
230
274
24
299
187
226
330
30
249
307
278
46
138
57
322
23
69
261
163
114
248
131
228
6
94
301
99
40
53
3
204
325
191
19
294
123
310
227
200
27
286
33
259
118
268
221
58
120
293
222
165
121
255
110
241
199
152
70
54
50
130
66
154
216
303
28
101
135
104
329
59
127
201
237
85
208
83
144
279
64
67
22
285
77
276
235
232
51
197
88
98
56
74
311
289
253
155
205
188
82
260
146
186
7
112
90
193
61
14
308
172
185
327
5
71
97
20
233
206
195
305
36
240
43
32
210
142
281
103
139
63
105
225
256
122
47
175
257
81
263
29
80
93
92
151
141
212
296
129
111
75
160
194
108
171
254
313
207
316
180
161
190
12
55
224
15
166
178
247
229
314
87
91
124
136
266
326
84
252
106
76
173
113
196
244
219
270
31
149
18
119
156
167
109
202
134
265
169
96
198
72
73
168
157
179
132
78
182
68
89
128
184
220
238
148
133
126
95
100
217
137
153
140
102
150
42
117
48
209
159
181
183
145
189
125
213
192
143
147

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.43
11 0.66
13 0.66
2 -0.57
3 -0.65
30 0.5
4 -0.57
5 0.28
8 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 14 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 8 anion
3 3 4 13 anion
4 7 9 10 12 hydrophobe
5 1 5 6 8 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
07DA5CCB00000001

> <PUBCHEM_MMFF94_ENERGY>
8.0906

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.938

> <PUBCHEM_SHAPE_FINGERPRINT>
11287383 113 16950568800782884417
114248 4 17603866715606571697
11471102 20 18410291419258478080
12616999 72 18333450932517923019
12932764 1 17917413320748744561
14123238 8 17458062677696799725
14252887 29 17132113541557200058
15242433 33 18413105065994469063
15375358 24 17458346351380274625
17834072 33 18411979174614056125
17834076 25 18260266356837356373
20279233 1 16660366965674899441
20281475 54 18270397188155896665
20645477 70 18335135333193319859
22485316 2 18410568488416284023
23402539 116 16153703267226429635
23402655 69 18412821370419368093
23557571 272 16805599227230721093
3060560 45 18335704961857290268
4047638 21 17240202140211574648
4990 188 17918280843685752180
522135 26 18412542094112407107
5374978 207 13334733531437375661
58051976 378 18408325496768100645
94968 8 18202282489521788826

> <PUBCHEM_SHAPE_MULTIPOLES>
264.64
10.43
1.4
0.9
16.48
0.54
-0.13
-0.73
-2.28
-1.6
0.2
-0.5
-0.03
-0.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
525.415

> <PUBCHEM_SHAPE_VOLUME>
158.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$