683
-OEChem-10221913063D
23 22 0 1 0 0 0 0 0999 V2000
-2.4262 0.9012 -0.0424 P 0 0 0 0 0 0 0 0 0 0 0 0
2.2048 1.1341 0.1095 P 0 0 0 0 0 0 0 0 0 0 0 0
-1.4883 -0.1500 0.7522 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0375 -3.3716 0.0506 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1389 -0.0086 0.5204 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8731 -1.6664 -0.8731 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8514 0.1440 -0.1448 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8536 0.8220 -1.5526 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8169 1.4707 -1.4242 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6953 2.4470 0.9053 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4735 2.2810 0.5461 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6495 0.7895 0.3239 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0275 -2.0612 0.5956 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3918 -1.4776 0.2564 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0962 -1.2541 -0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1315 -2.1153 1.6779 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1846 -2.0808 0.7122 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5537 -1.5074 -0.8270 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8662 -3.7763 0.3597 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6142 0.6195 -0.5374 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2014 1.4453 -2.2254 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1172 0.8638 -2.1339 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8974 2.5302 1.8617 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 7 1 0 0 0 0
1 8 1 0 0 0 0
1 11 2 0 0 0 0
2 5 1 0 0 0 0
2 9 1 0 0 0 0
2 10 1 0 0 0 0
2 12 2 0 0 0 0
3 14 1 0 0 0 0
4 13 1 0 0 0 0
4 19 1 0 0 0 0
5 15 1 0 0 0 0
6 15 2 0 0 0 0
7 20 1 0 0 0 0
8 21 1 0 0 0 0
9 22 1 0 0 0 0
10 23 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
14 17 1 0 0 0 0
14 18 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
683
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
175
251
151
248
2
145
66
253
131
276
255
36
191
272
174
30
270
23
167
72
224
199
246
92
75
232
134
267
19
109
50
165
56
83
141
116
230
275
137
101
202
173
135
223
63
48
146
257
183
177
13
264
235
163
271
212
46
6
51
213
226
119
168
256
241
176
216
39
215
21
214
110
185
123
171
220
79
259
266
25
179
217
189
203
249
85
98
11
188
81
265
120
140
192
130
93
148
65
181
17
166
190
243
14
219
107
262
182
234
186
250
158
124
274
20
10
200
42
88
122
184
258
222
237
198
126
273
3
106
193
105
121
129
104
187
210
268
15
263
254
82
112
90
218
240
207
91
245
53
8
252
154
156
47
125
160
261
155
144
127
157
108
97
152
67
133
197
60
161
103
76
49
136
233
169
22
128
4
41
74
260
33
113
54
239
26
89
69
209
77
73
24
61
231
37
196
143
221
172
7
86
159
18
269
208
59
68
57
229
149
9
87
162
102
95
99
195
180
58
43
94
244
194
71
228
242
111
29
247
117
28
147
139
62
206
170
40
201
178
225
227
27
52
12
35
78
153
118
236
115
44
132
150
32
238
34
55
205
64
204
5
142
16
114
84
31
45
100
80
70
96
164
138
38
211
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 1.51
10 -0.77
11 -0.7
12 -0.7
13 0.34
14 0.28
15 0.66
19 0.4
2 1.51
20 0.5
21 0.5
22 0.5
23 0.5
3 -0.55
4 -0.68
5 -0.42
6 -0.57
7 -0.77
8 -0.77
9 -0.77
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6
> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 10 acceptor
1 11 acceptor
1 12 acceptor
1 4 acceptor
1 4 donor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
4 1 7 8 11 anion
4 2 9 10 12 anion
> <PUBCHEM_HEAVY_ATOM_COUNT>
15
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1
> <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>
000002AB00000001
> <PUBCHEM_MMFF94_ENERGY>
-51.2199
> <PUBCHEM_FEATURE_SELFOVERLAP>
55.909
> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18337668620420088190
13380535 76 18411416245508035642
13618510 140 18409167705521767437
14251711 518 17693088570353090413
14817 1 12696721194492325036
15775835 57 18260827150200418920
16945 1 18123766510332856418
21028194 46 18338516464291536656
21524375 3 18334290993735045123
21947302 44 18341899584382195798
23402539 116 18052246586071202959
23557571 272 17765161957159930052
2748010 2 18335717064774839435
305870 269 18335978671221984138
7364860 26 18267864973900948683
7832392 63 17766276475377045185
81228 2 17686332479232454827
> <PUBCHEM_SHAPE_MULTIPOLES>
257.7
4.74
3.04
1.01
0.95
1.42
-0.3
-2.84
-0.11
-0.32
0.31
-0.07
-0.32
0.27
> <PUBCHEM_SHAPE_SELFOVERLAP>
474.195
> <PUBCHEM_SHAPE_VOLUME>
163.1
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$