47289
-OEChem-03122011233D
28 28 0 0 0 0 0 0 0999 V2000
-0.6546 1.8009 -0.4160 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1854 1.2615 0.5406 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0210 -0.3127 -0.2434 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5325 0.2531 0.8349 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6254 0.7522 -0.1026 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6178 0.1662 -0.1649 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2119 -0.4056 0.0366 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7030 -0.9059 -0.0473 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8925 0.6248 -0.1522 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3107 0.1813 -0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9373 -1.3099 -0.8141 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5901 -1.1326 0.2423 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3193 1.0880 -0.1979 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9224 -1.5166 0.3479 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8937 -0.5448 0.1686 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7832 0.9604 0.5746 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6775 0.6430 -1.1523 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1395 -0.8134 1.0512 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0603 -1.2102 -0.6922 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4955 -1.6523 -0.8266 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6295 -1.4364 0.9123 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0785 -2.1708 -0.1485 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9222 -0.8733 -1.0230 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5588 -1.6759 -1.7760 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8317 -1.8933 0.3854 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1438 2.1358 -0.4157 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1926 -2.5438 0.5645 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9475 -0.7929 0.2410 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 2 0 0 0 0
2 4 2 0 0 0 0
3 4 1 0 0 0 0
3 8 1 0 0 0 0
3 11 1 0 0 0 0
5 13 1 0 0 0 0
5 15 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 16 1 0 0 0 0
6 17 1 0 0 0 0
7 9 1 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
9 10 1 0 0 0 0
10 12 1 0 0 0 0
10 13 2 0 0 0 0
11 22 1 0 0 0 0
11 23 1 0 0 0 0
11 24 1 0 0 0 0
12 14 2 0 0 0 0
12 25 1 0 0 0 0
13 26 1 0 0 0 0
14 15 1 0 0 0 0
14 27 1 0 0 0 0
15 28 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
47289
> <PUBCHEM_CONFORMER_RMSD>
0.8
> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
193
189
232
123
215
68
92
151
130
190
177
56
175
211
17
112
75
142
42
30
217
34
169
80
50
54
6
128
90
103
197
44
94
229
55
179
118
33
48
158
70
93
31
97
212
126
157
219
202
21
141
51
81
49
137
116
165
36
20
162
28
117
82
64
111
22
74
105
150
67
52
147
69
204
12
139
72
230
29
84
63
163
174
191
146
41
183
86
18
62
184
180
195
164
5
107
178
166
13
194
119
4
73
225
120
15
27
168
127
14
188
133
38
59
200
218
138
136
161
159
160
187
35
153
57
89
1
45
46
186
125
181
24
61
182
149
213
79
156
10
100
227
11
222
206
47
40
170
66
101
140
192
106
85
32
16
53
198
121
214
115
135
25
19
95
7
132
43
210
2
9
196
71
76
226
102
185
207
124
99
113
167
26
203
172
60
199
77
122
83
110
231
114
109
173
224
171
228
134
220
208
143
145
209
155
131
216
98
65
221
8
205
223
78
37
108
144
39
104
96
152
58
23
148
88
91
201
154
87
176
233
129
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.57
10 0.09
11 0.27
12 -0.15
13 0.16
14 -0.15
15 0.16
2 -0.16
25 0.15
26 0.15
27 0.15
28 0.15
3 -0.36
4 -0.01
5 -0.62
7 0.06
8 0.27
9 0.42
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6
> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 5 acceptor
6 5 10 12 13 14 15 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
15
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <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>
2
> <PUBCHEM_CONFORMER_ID>
0000B8B900000003
> <PUBCHEM_MMFF94_ENERGY>
35.9791
> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223
> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18260263028063862733
10680689 15 18186809045457481073
10912923 1 16225770718024378364
11287383 113 18413388752531021698
11401426 45 18186799184286344503
12815109 37 18334011700807176075
13214271 11 18413103966129257751
13237642 15 18341891926555597682
14123238 8 18413388752246171918
1420 363 18412830179175850014
15375358 24 18412263921739038135
15880784 105 17917996096055270698
17834072 33 16917060092239761743
17844677 252 18202291281610286592
18785283 64 17984689280641872064
200 152 17846776313092938551
204376 136 16702020889418710447
20645477 70 17703512091309358406
21079973 296 18334859441378337618
21267235 1 18334306374682844939
22485316 2 18409728452162208203
2297311 6 18339372884912332756
23402539 116 18113332007440579903
23557571 272 18263934254249352300
23559900 14 18410573955740983178
239999 70 18343024376836653982
300161 21 18041271097967454635
4214541 1 18410293571179628533
42788 4 18342458136020048074
5104073 3 18411419466875822802
5374978 207 18408035200572142488
542803 24 15769779052334776499
573450 72 17749659710432778577
77779 3 18413390917041577394
> <PUBCHEM_SHAPE_MULTIPOLES>
282.01
12.32
1.47
0.72
8.82
0.07
0.01
-1.43
0.63
-0.27
-0.05
0.42
-0.03
0.96
> <PUBCHEM_SHAPE_SELFOVERLAP>
571.109
> <PUBCHEM_SHAPE_VOLUME>
164.7
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$