91825636
-OEChem-12232223283D
38 37 0 1 0 0 0 0 0999 V2000
0.5206 -0.0238 -0.6030 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9823 -3.2375 -0.5390 O 0 5 0 0 0 0 0 0 0 0 0 0
-3.0236 -1.4946 0.9354 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1781 -1.0241 1.3638 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4505 2.1824 0.0717 N 0 3 0 0 0 0 0 0 0 0 0 0
-1.6469 0.9822 -0.7795 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8526 -0.2072 -0.2427 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0219 2.6155 0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2941 3.3578 -0.4405 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8629 1.8952 1.5219 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3477 -1.5588 -0.7609 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5725 -2.1466 -0.0455 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4326 -0.4819 0.2977 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8119 -0.2153 -0.2124 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9607 0.4300 -1.5582 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8202 -0.6139 0.5848 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2870 -0.4592 0.3352 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7214 0.7644 -0.7878 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3372 1.2395 -1.8000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9313 -0.2602 0.8430 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6033 1.9699 0.7290 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0717 3.6323 0.4751 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3895 2.6140 -0.9586 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9827 3.5768 -1.4660 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1248 4.2243 0.2056 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3459 3.0586 -0.4126 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9474 2.8546 2.0433 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0996 1.3025 2.0308 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8337 1.3920 1.5155 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5456 -2.3031 -0.6702 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5663 -1.4850 -1.8337 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3980 -0.1255 -2.3165 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5882 1.4589 -1.5305 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9939 0.4664 -1.9100 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5982 -1.0957 1.5355 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7446 -1.4437 0.1970 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7554 0.0125 1.2053 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5274 0.1560 -0.5334 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 13 1 0 0 0 0
2 12 1 0 0 0 0
3 12 2 0 0 0 0
4 13 2 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
6 7 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
7 11 1 0 0 0 0
7 20 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 12 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
14 16 2 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 17 1 0 0 0 0
16 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
M CHG 2 2 -1 5 1
M END
> <PUBCHEM_COMPOUND_CID>
91825636
> <PUBCHEM_CONFORMER_RMSD>
0.8
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
271
168
266
21
171
71
154
200
243
61
187
281
58
274
173
254
194
275
249
273
214
285
145
121
263
124
140
139
143
51
174
151
142
213
267
23
49
163
118
92
54
212
196
207
138
288
157
153
215
259
240
209
186
102
201
227
248
270
129
53
210
3
278
286
13
73
279
96
123
52
108
106
239
290
125
233
103
238
195
291
277
109
146
166
98
231
164
276
261
68
33
84
219
31
175
55
16
241
237
188
287
252
87
114
242
235
283
24
169
208
25
217
90
34
232
198
117
107
158
190
128
282
45
134
120
126
10
136
57
79
202
159
130
206
265
19
269
179
228
76
204
224
133
30
220
4
260
289
230
32
67
253
172
192
245
74
234
42
183
28
122
292
22
93
218
39
244
211
20
222
216
150
36
294
100
170
81
293
26
82
185
119
5
165
155
112
18
226
225
35
99
44
38
132
178
162
256
27
147
176
135
17
115
95
62
56
205
75
63
180
2
43
144
177
88
189
116
255
46
268
199
264
83
91
94
8
246
110
193
167
70
181
223
41
236
141
182
6
111
161
40
127
257
113
280
69
78
284
77
131
50
59
9
72
251
80
156
14
250
203
11
60
37
137
47
85
191
184
221
66
272
149
101
104
64
262
160
148
197
12
97
258
29
89
7
247
48
229
105
86
15
65
152
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.43
10 0.5
11 -0.11
12 0.91
13 0.71
14 -0.12
15 0.14
16 -0.29
17 0.14
2 -0.9
3 -0.9
35 0.15
4 -0.57
5 -1.01
6 0.5
7 0.28
8 0.5
9 0.5
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7
> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 15 hydrophobe
1 17 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
3 2 3 12 anion
> <PUBCHEM_HEAVY_ATOM_COUNT>
17
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1
> <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>
057925E400000001
> <PUBCHEM_MMFF94_ENERGY>
46.5735
> <PUBCHEM_FEATURE_SELFOVERLAP>
35.576
> <PUBCHEM_SHAPE_FINGERPRINT>
11357001 24 18408886222118451171
12553582 1 18267031737123642447
13296909 8 18410006616172645444
13538477 17 18261669268864871236
13583140 156 17773856667996139410
13764800 53 18130789992900013329
14178342 30 18262788563555410274
14617773 55 18187657928516128662
14787075 74 17827911047334243056
14817 1 17114873182428363049
15775835 57 18122619453670529160
15906896 17 18188500064365894067
1741750 31 18198621021633956152
18222031 100 17843407529445534111
200 152 17894907477337925130
20097449 115 18196089060966279215
20510252 161 18412541037624506930
20600515 1 18129679594184126533
20645476 183 18119522146273011629
20671657 53 18124029302544941799
21339142 126 18411138047755025475
21339142 36 18337096973400388511
21426921 1 18410852153488718590
21524375 3 17624682471542382093
22112679 90 18194991709865386685
22802520 49 17773610312433829574
23402539 116 18271795831001990631
23419403 2 17631148957429358601
23557571 272 18202563960783865484
23558518 356 18189340073817106995
23559900 14 18057600963918934086
23598288 3 18334587823182805246
23598291 2 17968107399964860302
2748010 2 18125421249794886293
312423 11 18115323258059691350
474229 33 18265332807866405293
6049 1 17846785109280847884
68521 5 18410570708291974999
6992083 37 17970064453120573556
7364860 26 17406557382206322743
7615 1 18041005050866732092
81228 2 18342182163218229491
> <PUBCHEM_SHAPE_MULTIPOLES>
321.39
6.84
3.41
1.18
9.61
0.46
0.08
-1.73
0.6
-5.49
-0.2
0.1
0.15
-0.49
> <PUBCHEM_SHAPE_SELFOVERLAP>
618.062
> <PUBCHEM_SHAPE_VOLUME>
197.4
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$