53477684
-OEChem-03232312533D
69 72 0 1 0 0 0 0 0999 V2000
0.7828 0.7425 1.1519 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1582 1.5548 -1.7295 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3691 3.4744 0.2137 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7831 1.7475 0.8484 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7154 1.9170 -1.1488 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0194 -1.4190 -0.0246 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0308 -1.1737 -1.1929 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4608 -1.3046 -0.8089 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8390 -0.5145 0.4733 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3679 -0.6589 0.8386 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3450 -0.9191 -0.6653 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5884 -0.6666 1.2662 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2414 -0.2674 -0.3995 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8844 -0.9068 1.6245 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4596 0.1790 -1.7824 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3703 -0.9501 -1.9952 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9597 0.3049 -1.5072 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8500 -1.0773 -1.6505 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7815 0.2477 2.0343 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1277 -2.9278 0.2828 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2191 1.2553 -0.6920 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5006 -0.6481 0.2895 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7070 -2.1101 1.2711 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7093 1.7378 1.7346 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5729 2.0984 0.5336 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6034 0.2238 -0.3435 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1082 -1.9726 0.7648 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7406 0.5602 0.6232 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7661 1.4733 -0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2273 -1.9273 -1.9718 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6266 -2.3689 -0.6008 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6571 0.5452 0.2599 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6807 -1.6721 -1.3956 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2093 -0.9948 2.1085 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2873 -0.5314 -0.1828 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0202 -1.9602 1.8914 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1179 -0.3143 2.5147 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2579 0.2202 -2.8586 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0757 1.0182 -1.3265 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1698 0.0681 -2.3449 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1454 -1.6131 -2.8398 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5284 0.3365 -2.4435 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1274 1.2538 -0.9873 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4491 -0.7643 -2.5137 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0919 -2.1354 -1.4955 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1821 0.0279 2.9239 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8175 0.0136 2.3185 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1408 -3.4027 0.2834 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7265 -3.4617 -0.4627 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5410 -3.1296 1.2733 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2430 1.5728 -1.0727 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1523 -0.1063 1.1746 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2261 -2.3675 2.2209 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7867 -2.2295 1.4208 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4021 -2.8587 0.5362 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0485 2.3064 2.6095 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6729 2.0560 1.5709 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6358 1.9796 0.7764 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5488 1.1447 2.0056 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1948 1.1764 -0.6948 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0127 -0.2814 -1.2284 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9882 -1.8283 1.3956 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4247 -2.5304 1.4011 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4044 -2.6076 -0.0767 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0395 1.2817 -1.4223 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6076 3.9959 0.9991 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2857 -0.3391 0.9213 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3421 1.0584 1.5134 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4545 2.3369 0.4430 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 59 1 0 0 0 0
2 21 1 0 0 0 0
2 65 1 0 0 0 0
3 25 1 0 0 0 0
3 66 1 0 0 0 0
4 29 1 0 0 0 0
4 69 1 0 0 0 0
5 29 2 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
6 20 1 0 0 0 0
7 8 1 0 0 0 0
7 15 1 0 0 0 0
7 30 1 0 0 0 0
8 9 1 0 0 0 0
8 16 1 0 0 0 0
8 31 1 0 0 0 0
9 10 1 0 0 0 0
9 14 1 0 0 0 0
9 32 1 0 0 0 0
10 13 1 0 0 0 0
10 19 1 0 0 0 0
10 23 1 0 0 0 0
11 17 1 0 0 0 0
11 22 1 0 0 0 0
11 33 1 0 0 0 0
12 14 1 0 0 0 0
12 34 1 0 0 0 0
13 18 1 0 0 0 0
13 21 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 17 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 18 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 24 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 25 1 0 0 0 0
21 51 1 0 0 0 0
22 26 1 0 0 0 0
22 27 1 0 0 0 0
22 52 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
24 25 1 0 0 0 0
24 56 1 0 0 0 0
24 57 1 0 0 0 0
25 58 1 0 0 0 0
26 28 1 0 0 0 0
26 60 1 0 0 0 0
26 61 1 0 0 0 0
27 62 1 0 0 0 0
27 63 1 0 0 0 0
27 64 1 0 0 0 0
28 29 1 0 0 0 0
28 67 1 0 0 0 0
28 68 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
53477684
> <PUBCHEM_CONFORMER_RMSD>
0.8
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
286
202
98
138
258
38
281
194
92
197
252
5
298
152
164
30
134
257
280
294
172
271
95
267
41
126
275
112
246
184
291
147
303
133
204
262
301
93
155
270
87
76
32
269
240
89
106
45
284
200
310
180
67
265
279
122
161
78
61
111
192
158
225
278
306
33
223
211
53
222
174
293
131
104
167
268
228
170
287
100
254
212
145
110
214
49
250
248
159
77
166
157
201
247
150
263
305
198
21
68
121
42
22
259
193
141
207
315
55
182
307
144
289
117
125
314
232
149
220
179
63
205
130
128
239
132
253
237
242
24
66
127
219
206
241
188
60
143
308
44
27
313
272
274
129
255
256
56
292
123
215
224
162
187
91
109
151
196
73
199
273
26
317
189
226
64
51
25
282
186
234
238
34
300
137
8
230
191
71
260
14
231
101
178
108
40
285
209
208
288
154
319
105
235
54
75
299
249
218
217
94
90
85
52
156
80
173
81
6
153
227
183
37
135
216
114
99
229
96
142
57
47
13
210
70
171
290
136
203
18
31
264
221
277
163
176
11
177
243
168
213
139
283
19
17
320
295
12
50
59
160
48
297
124
251
83
233
118
119
46
72
82
16
304
266
296
88
29
120
65
102
185
79
146
316
84
103
190
9
318
86
15
28
116
58
236
312
2
62
113
169
245
195
7
322
309
69
148
36
321
261
140
115
181
175
35
3
165
23
244
97
74
43
302
107
39
276
311
4
10
20
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
12 0.28
2 -0.68
21 0.28
25 0.28
28 0.06
29 0.66
3 -0.68
4 -0.65
5 -0.57
59 0.4
65 0.4
66 0.4
69 0.5
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2
> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 27 hydrophobe
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
3 4 5 29 anion
5 6 7 11 15 17 rings
6 10 13 19 21 24 25 rings
6 6 7 8 9 12 14 rings
6 8 9 10 13 16 18 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
29
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6
> <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>
1
> <PUBCHEM_CONFORMER_ID>
0330013400000001
> <PUBCHEM_MMFF94_ENERGY>
101.6781
> <PUBCHEM_FEATURE_SELFOVERLAP>
71.323
> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 15791733009955204580
10076449 9 17417525926228239399
12236239 1 18201998837630084254
12422481 6 17312820485754616916
12633257 1 16660657257765878807
12895837 130 18343587326389518681
13140716 1 15430336719371062895
13583140 156 18342458153453437147
13690498 29 16915364718329879647
13782708 43 12751242489428551580
13911987 19 17132115723606379609
13914758 101 18273494568868421510
14466204 15 18333733520213306708
14790565 3 18411700993793183716
15183329 4 16486981704694963990
15788980 27 18271525299501989299
15840311 113 18337112237519090165
17780758 139 12324237265386741191
17980427 23 18259992582172862916
18927931 339 12247684880857550841
19958102 18 15626233411999741836
20775530 9 12721126286055571733
21033648 29 17314231060505194365
21315763 191 10737286818337914412
21756936 100 18270963548387658570
22122407 14 18335990878126311544
22393880 68 17275095163410017576
22956985 138 17039519553426831251
23379529 103 11382385726899897405
23522609 53 9366223470303528250
23559900 14 18125731080204434802
249057 3 9799423204335476939
2838139 119 17846499253564531376
32027 91 17824817850527637274
392239 28 16588023532894542164
4058900 60 18341618092600733894
4169191 19 17532096167218697724
474113 269 12324540774422166937
484985 159 11386371465546429009
5104073 3 17749109963462215074
6608658 132 17917712374895197304
7226269 152 16515677858325651948
> <PUBCHEM_SHAPE_MULTIPOLES>
567.46
14.61
2.57
1.88
24.28
0.8
-0.2
11.64
0.75
-0.95
0.35
-1.69
-0.05
-0.49
> <PUBCHEM_SHAPE_SELFOVERLAP>
1189.942
> <PUBCHEM_SHAPE_VOLUME>
316.4
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$