19012518
  -OEChem-04262421093D

 29 29  0     1  0  0  0  0  0999 V2000
    1.2037   -1.8664   -0.6515 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3309    1.1868    0.2643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5458   -2.4499   -0.1889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8724    1.6183   -2.0230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9288    0.8313    1.0448 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6137   -0.1358   -0.4213 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5914    0.5781    0.4836 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7862    0.4545   -0.7115 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2133   -0.9544   -0.8543 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9149   -1.2152    0.1375 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9499   -0.0879    0.0731 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3308    1.5020   -0.7095 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0151   -0.2445    1.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9399    0.2704    0.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5403    0.5127    1.8807 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4503    0.6305   -1.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467   -1.1100   -1.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4982   -1.3109    1.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4607   -0.0815   -0.8991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0852    2.4802   -0.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5663   -0.2000    2.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5630   -1.1853    1.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1264    0.8555    1.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9252   -2.3690   -1.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2313    2.5180   -2.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5948    0.7146    1.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9612   -0.0115    2.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5683    0.1406    1.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5425    1.5850    2.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 10  1  0  0  0  0
  3 24  1  0  0  0  0
  4 12  1  0  0  0  0
  4 25  1  0  0  0  0
  5 13  1  0  0  0  0
  5 26  1  0  0  0  0
  6 14  2  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
19012518

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.34
10 0.28
11 0.28
12 0.56
13 0.28
14 0.57
15 0.06
2 -0.56
23 0.37
24 0.4
25 0.4
26 0.4
3 -0.68
4 -0.68
5 -0.68
6 -0.57
7 -0.73
8 0.3
9 0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 7 donor
6 2 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

> <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>
2

> <PUBCHEM_CONFORMER_ID>
01221BA600000009

> <PUBCHEM_MMFF94_ENERGY>
25.773

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.791

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18410567414067759696
11680611 10 17754759426099475419
11769659 78 15357693110698296192
12119455 92 16056884589373498001
12138202 97 17751617897660474492
12186901 62 17968946275649390294
12251169 10 18410855503220454744
12382932 28 18341058488020050451
12423570 1 8498368874410125077
12932764 1 18114168762113126064
13024252 1 16009569314058662476
13380536 53 18260840267109506349
13571099 52 17203614799838640433
15219456 202 18266459793544989844
15775835 57 15410890786396545304
15852999 172 17318710392907855653
15906896 17 16808383143153536765
16945 1 18411139151360829309
20388701 513 18114748118636032653
20653085 51 15338836503804788984
20871998 184 18113611249029151900
22112679 90 18117288157693620639
23382010 3 12031777067913336929
23388829 49 17620749922076461590
2748010 2 18047189652821265239
81228 2 18052799627809203494
90316 7 18113888373183074273

> <PUBCHEM_SHAPE_MULTIPOLES>
267.09
5.38
1.75
1.43
1.82
0.63
-0.09
-0.62
-3.32
-0.82
0.6
0.24
-0.46
0.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
535.33

> <PUBCHEM_SHAPE_VOLUME>
155.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$