6365140
-OEChem-09042102233D
45 44 0 0 0 0 0 0 0999 V2000
8.5194 0.3002 0.0250 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0954 2.0261 0.4080 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2792 -0.1311 -0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1986 -1.1815 -0.3402 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7048 -0.6678 -0.2361 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2032 -0.5880 -0.1766 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7843 0.3929 0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2846 -1.6291 -0.4731 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4316 0.1278 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9622 -1.0659 0.8206 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8544 0.5463 0.3617 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1982 -0.1822 -0.0966 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6594 -1.0551 -0.2811 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5659 -1.5670 0.5652 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3374 1.7158 -0.4959 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7622 2.1133 -0.1443 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2809 0.8453 0.1492 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1588 0.2627 0.9428 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1373 0.7140 -0.7593 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3157 -1.5759 -1.3568 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3274 -2.0231 0.3510 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8530 -1.5004 0.4626 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8241 -1.0769 -1.2470 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3199 0.2699 -0.8508 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3218 -0.2100 0.8469 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6438 0.8357 1.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6651 1.2085 -0.7179 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1930 -1.9706 -1.5111 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1362 -2.5078 0.1662 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7566 0.9794 0.1324 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4003 -0.1324 -1.0833 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0323 -0.8058 1.8842 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6505 -1.9047 0.6572 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5331 -0.3059 0.2341 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8856 0.8286 1.4210 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3226 -0.9829 0.6411 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3503 -0.5985 -1.0988 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9054 -0.1886 -0.8879 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2852 -2.4396 1.1526 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2931 1.4435 -1.5569 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6765 2.5788 -0.3545 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4536 1.2806 -0.3078 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0867 2.9518 -0.7683 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8361 2.4209 0.9036 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2269 0.9633 0.1733 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 45 1 0 0 0 0
2 17 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 18 1 0 0 0 0
3 19 1 0 0 0 0
4 6 1 0 0 0 0
4 20 1 0 0 0 0
4 21 1 0 0 0 0
5 7 1 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
6 8 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 12 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 13 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 14 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 15 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 17 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 14 2 0 0 0 0
13 38 1 0 0 0 0
14 39 1 0 0 0 0
15 16 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
6365140
> <PUBCHEM_CONFORMER_RMSD>
1
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
285
244
272
112
19
104
314
128
72
302
201
153
263
5
280
277
308
90
77
286
69
42
288
53
276
76
127
17
334
208
52
18
257
173
279
283
71
122
10
108
196
20
349
322
159
121
95
145
14
22
23
292
4
309
97
237
233
284
66
99
96
9
144
269
64
36
140
336
13
350
167
24
215
327
57
315
228
21
294
26
234
49
187
254
34
226
114
60
107
245
73
281
109
353
342
32
138
202
164
65
80
31
253
47
92
62
154
219
41
204
43
217
119
75
70
45
158
134
260
352
37
354
8
209
150
170
242
278
157
340
258
299
11
345
3
195
338
213
6
243
15
275
91
318
255
7
193
259
301
63
94
54
88
130
347
190
172
146
162
142
38
290
305
238
319
324
100
120
103
287
79
30
82
291
330
61
346
337
295
171
307
224
316
344
169
221
198
323
214
84
59
29
206
67
85
348
139
262
89
131
282
225
183
192
152
189
58
98
86
311
182
155
239
256
333
102
161
332
240
74
101
106
124
123
227
216
199
297
113
317
149
222
188
232
298
35
44
177
203
293
230
93
133
210
46
249
87
326
27
50
136
343
2
223
51
151
303
310
241
321
16
339
81
33
212
175
56
266
25
325
28
274
39
251
117
141
129
185
40
300
179
132
289
156
296
181
160
270
306
250
229
174
135
191
328
313
211
48
186
111
105
178
231
248
148
273
83
235
207
220
252
341
125
12
143
304
194
165
267
115
110
168
55
78
246
176
261
68
351
236
265
137
329
218
335
247
264
180
320
166
126
200
331
147
312
163
197
116
205
118
184
271
268
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.65
10 0.14
12 0.06
13 -0.29
14 -0.29
17 0.66
2 -0.57
38 0.15
39 0.15
45 0.5
8 0.14
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12
> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 16 hydrophobe
1 2 acceptor
3 1 2 17 anion
5 9 10 11 14 15 hydrophobe
> <PUBCHEM_HEAVY_ATOM_COUNT>
17
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0
> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1
> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0
> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0
> <PUBCHEM_COMPONENT_COUNT>
1
> <PUBCHEM_CACTVS_TAUTO_COUNT>
1
> <PUBCHEM_CONFORMER_ID>
00611FD400000001
> <PUBCHEM_MMFF94_ENERGY>
-0.2072
> <PUBCHEM_FEATURE_SELFOVERLAP>
25.43
> <PUBCHEM_SHAPE_FINGERPRINT>
12091667 2 18340770433386102751
125118 31 18334860558608268596
13668630 136 9655582902507975442
14251757 52 18409445877868899576
14251764 18 17894911849567094803
14251920 17 18409727324274418901
14428016 248 17386015000902071188
14429380 56 15841546401732145952
14729087 3 18411700980802429483
15048467 5 18413389843062616914
15461852 350 17917989516745278255
155225 1 18340486678536008505
15690457 1 8070022264332929033
15716309 27 12107789618446308219
17093844 174 18409168844294899139
1768 4 18341903949198181825
1818759 1 11530480004601168200
18335252 114 17203891864590936864
18643901 69 11383831568174412185
20281389 69 18334293154409270660
20621476 66 18334577962043453510
20621476 8 18343305868850607662
21095123 293 18040442113793503436
21150785 3 13686299080046940418
21267235 1 8862939481313676351
21304253 13 18334295400403522956
22288116 15 17060046087181742087
23035841 295 13262397777937146275
246663 6 11025799790647966737
28498 318 18131920343553641070
33532 11 8935009165769081452
5283384 27 18272369755023848103
59567204 34 18410573960247466797
59682541 35 18040158414271249753
636775 72 18337674114881258573
636775 8 11815887986334636397
9995097 26 10303807700693140798
999808 66 8286197254349975577
> <PUBCHEM_SHAPE_MULTIPOLES>
338.11
29.49
1.89
0.73
7.69
0.55
0.02
22.51
1.66
-2.52
0
-0.41
-0.07
1.22
> <PUBCHEM_SHAPE_SELFOVERLAP>
619.135
> <PUBCHEM_SHAPE_VOLUME>
214.1
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$