9900065
-OEChem-12282218253D
39 39 0 1 0 0 0 0 0999 V2000
-0.5247 1.9442 0.2123 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6361 -0.7531 -1.6806 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1596 2.5162 -1.2415 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9429 -0.6376 0.0139 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7167 -3.2570 0.2442 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0727 0.2328 -0.4712 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4147 1.8355 0.9182 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3571 -0.1103 -0.2994 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8911 0.1681 -0.7126 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6130 0.4096 1.1318 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7371 -1.5906 -0.4434 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1139 -1.8595 0.4213 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2643 -1.0377 -0.5432 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6091 -1.6974 0.1078 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5560 1.6511 -0.6158 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0540 0.2396 1.5938 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0833 -0.2725 0.2857 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6804 0.6958 1.1312 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2443 1.5229 -0.0525 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0060 0.4608 -0.9777 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7785 -0.0869 -1.7748 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3759 1.4777 1.1930 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9619 -0.0996 1.8515 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8179 -1.7332 -0.3482 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4477 -1.9667 -1.4305 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2442 -2.2087 0.3140 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1367 -0.8670 0.9838 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9020 -1.5593 1.4538 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8262 -2.0243 -0.9184 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2003 -2.3360 0.7773 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3146 -0.8150 1.7224 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1973 0.7321 2.5611 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7518 0.6881 0.8798 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9604 -3.5701 -0.6953 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2553 -3.8450 0.8796 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5923 -0.2345 -1.2031 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9113 0.6653 1.8890 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3390 2.9069 0.2411 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9841 2.1760 -0.4929 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 38 1 0 0 0 0
2 13 2 0 0 0 0
3 15 2 0 0 0 0
4 9 1 0 0 0 0
4 13 1 0 0 0 0
4 27 1 0 0 0 0
5 12 1 0 0 0 0
5 34 1 0 0 0 0
5 35 1 0 0 0 0
6 17 1 0 0 0 0
6 19 1 0 0 0 0
6 36 1 0 0 0 0
7 18 1 0 0 0 0
7 19 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 20 1 0 0 0 0
9 15 1 0 0 0 0
9 21 1 0 0 0 0
10 16 1 0 0 0 0
10 22 1 0 0 0 0
10 23 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 28 1 0 0 0 0
14 17 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
17 18 2 0 0 0 0
18 37 1 0 0 0 0
19 39 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
9900065
> <PUBCHEM_CONFORMER_RMSD>
0.8
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
220
299
139
318
193
84
260
154
40
152
228
62
25
191
29
145
170
188
225
82
194
41
252
54
165
319
23
20
223
307
168
236
315
287
166
290
331
178
313
321
246
146
132
308
280
76
230
325
242
117
106
77
184
338
270
262
258
257
284
209
15
179
309
239
218
121
167
14
337
13
312
52
108
86
336
148
175
247
283
249
126
297
335
317
71
102
310
219
100
147
306
45
111
328
57
341
302
332
151
49
115
296
202
153
32
93
224
199
274
131
176
124
256
200
88
140
11
109
259
95
35
92
113
207
235
217
267
222
9
129
173
90
342
144
85
56
221
91
295
112
69
181
161
6
26
155
276
120
137
136
289
292
205
316
279
119
101
174
157
233
183
177
329
311
277
63
80
51
134
305
298
201
185
180
208
72
128
105
163
339
248
55
203
159
149
264
47
122
60
344
271
162
16
301
70
5
314
22
253
74
215
48
182
94
334
195
286
164
99
46
340
231
138
36
73
127
89
104
158
4
142
189
282
232
272
116
79
187
291
37
28
293
261
43
27
42
212
68
18
7
285
133
33
150
234
83
245
186
330
3
255
243
8
263
125
343
110
66
98
300
226
244
227
103
114
213
118
172
206
160
254
204
44
211
269
97
171
34
156
268
123
273
53
59
87
17
19
250
21
143
196
67
65
58
320
237
24
192
304
197
288
327
281
229
2
50
294
266
240
275
326
12
190
238
30
241
322
198
265
31
64
216
169
61
81
251
333
10
75
324
107
78
214
323
130
38
39
135
210
278
96
303
141
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.65
12 0.33
13 0.57
14 0.18
15 0.66
17 -0.33
18 0.08
19 0.04
2 -0.57
27 0.37
3 -0.57
34 0.36
35 0.36
36 0.27
37 0.15
38 0.5
39 0.15
4 -0.73
5 -0.99
6 0.03
7 -0.57
9 0.36
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8
> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 11 hydrophobe
1 16 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 cation
1 5 donor
1 6 donor
3 1 3 15 anion
3 6 7 19 cation
5 6 7 17 18 19 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
19
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3
> <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>
4
> <PUBCHEM_CONFORMER_ID>
0097102100000001
> <PUBCHEM_MMFF94_ENERGY>
23.2113
> <PUBCHEM_FEATURE_SELFOVERLAP>
60.956
> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18333450962624879410
10498660 4 18336815468269313908
11132069 177 18410287047219050049
12596602 18 18058750039311096883
12633257 1 18340763745699828915
14178342 30 16661489481026121771
14223421 5 18190460463354196767
14289901 80 18260540096008365307
14341114 328 18272092711989195771
14386348 128 18201707466673988944
14787075 74 18042122231520627411
15375462 6 18338227181006532526
15775835 57 18201435908919013864
15806764 133 17983308022957774237
17834072 14 14562804469527234131
18186145 218 18201716241418619030
19784866 170 18335428958663672177
20681677 76 18191012422438692093
21503847 285 17988092101308933306
21524375 3 18342730854144394406
23559900 14 18048579444119751435
2637199 183 18130797771655258010
2838139 119 15193562478319324506
350125 39 18336830788792126826
44154327 71 18335988665848512124
458136 41 18410864234989622882
474 4 18340491152746699337
49207404 50 18334859398370532136
5283173 99 17824241749626273261
633830 44 18130788979482838870
6442390 28 18338803424184740050
7808743 9 18119246418743505060
9882013 296 18333448755001055057
> <PUBCHEM_SHAPE_MULTIPOLES>
353.48
8.67
2.58
1.21
1.84
0.62
0.06
-2.34
2.65
-0.78
-0.18
0.78
-0.26
0.25
> <PUBCHEM_SHAPE_SELFOVERLAP>
713.31
> <PUBCHEM_SHAPE_VOLUME>
208.3
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$