91885041
-OEChem-12282200153D
46 48 0 1 0 0 0 0 0999 V2000
0.7356 -0.9197 0.0313 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7179 -2.9704 -1.0088 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0104 0.2610 -0.9238 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1356 -1.8509 -1.8238 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1625 1.9733 0.0215 N 0 0 2 0 0 0 0 0 0 0 0 0
2.1678 0.9818 0.4284 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9118 0.7020 -0.8791 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8749 2.8870 -0.8751 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7200 1.9547 -1.7271 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5630 -0.2867 1.0170 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5653 2.6848 1.1450 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4589 3.7039 0.6416 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5729 -1.3183 1.3364 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3761 -2.4277 0.6283 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6003 3.0605 -0.1533 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2011 -2.1798 -0.2165 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1339 -3.6973 0.6277 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3655 2.0408 0.6380 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5334 0.7698 0.2564 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2436 -0.2410 0.9564 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1895 -1.3713 0.2629 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4027 -1.0546 -0.9378 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7628 -2.7017 0.5543 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8713 1.4288 1.1461 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5352 -0.1538 -1.4471 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9767 0.5232 -0.6909 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5288 3.5749 -0.3235 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2078 3.4723 -1.5152 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6764 2.4125 -1.9991 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1948 1.6967 -2.6546 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9512 -0.0779 1.9007 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3297 3.2105 1.7322 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0750 1.9868 1.8316 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0097 4.4946 0.0451 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8828 4.2151 1.5166 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3648 -1.1856 2.0599 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2197 2.6456 -1.0931 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3032 3.8523 -0.4413 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4851 -4.5315 0.9121 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9700 -3.6646 1.3337 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5413 -3.9000 -0.3677 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8097 2.3809 1.5711 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7451 -0.1044 1.9019 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4595 -3.0006 -0.2350 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3080 -2.7029 1.5037 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9708 -3.4543 0.6194 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 16 1 0 0 0 0
2 16 2 0 0 0 0
3 19 1 0 0 0 0
3 22 1 0 0 0 0
4 22 2 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 11 1 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 24 1 0 0 0 0
7 9 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 9 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 13 1 0 0 0 0
10 31 1 0 0 0 0
11 12 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 15 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 14 2 0 0 0 0
13 36 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
15 18 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 19 2 0 0 0 0
18 42 1 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
20 43 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
91885041
> <PUBCHEM_CONFORMER_RMSD>
0.8
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
59
147
81
170
49
113
68
202
82
124
94
136
103
140
121
77
138
186
174
27
48
244
173
118
132
43
182
149
217
40
36
248
92
129
30
100
90
28
42
150
139
8
32
12
53
209
245
155
3
31
154
20
107
85
241
79
67
57
221
161
26
98
157
110
205
128
175
46
88
191
180
177
14
152
54
122
198
231
197
119
162
224
211
23
108
115
235
101
237
73
246
84
144
179
39
143
199
212
29
7
95
44
10
24
9
240
116
196
239
17
109
55
204
164
13
6
148
114
225
71
111
243
130
56
21
16
232
74
15
172
234
93
220
18
34
96
120
229
69
208
142
206
11
80
247
145
222
203
141
33
156
78
127
193
131
168
218
22
5
194
125
4
201
184
61
35
163
134
117
58
65
87
238
169
91
219
52
195
45
210
99
133
165
25
38
171
189
178
76
188
233
183
112
86
190
146
192
160
151
166
216
159
89
242
2
228
63
83
167
60
64
19
47
70
51
153
207
215
75
226
105
66
236
158
126
41
230
137
50
97
135
213
102
227
37
104
106
181
72
200
62
123
214
223
185
187
176
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.43
10 0.42
11 0.27
13 -0.29
14 -0.12
15 0.14
16 0.71
17 0.14
18 -0.29
19 0.08
2 -0.57
20 -0.15
21 -0.12
22 0.71
23 0.14
3 -0.23
36 0.15
4 -0.57
42 0.15
43 0.15
5 -0.81
6 0.27
8 0.27
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.6
> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 4 acceptor
1 5 cation
5 1 10 13 14 16 rings
5 3 19 20 21 22 rings
5 5 6 7 8 9 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
23
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2
> <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>
3
> <PUBCHEM_CONFORMER_ID>
057A0DF100000001
> <PUBCHEM_MMFF94_ENERGY>
21.7646
> <PUBCHEM_FEATURE_SELFOVERLAP>
30.447
> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18410300206993817177
11014199 57 18337673014166753723
12035759 4 18192735362103263486
12156800 1 12093209784791991405
12553582 1 18412545431381221537
12596599 1 17343232023579643383
12633257 1 18195543510405825243
13140716 1 18268423542750319099
13402501 40 14230368666325300678
14251757 5 17690300217508363214
14955137 171 18337101393444118706
15209289 33 18053394467578292964
17093844 170 16537641362983248900
17492 54 17756719893691243077
19591789 44 17832994119058422458
20905425 154 18340497698271726612
21634736 98 18190755132776252928
23419403 2 16030610646573531184
238 59 17975134554296551145
2637199 183 18122362425504891926
2818148 4 18268170728280135571
3797600 57 17679585815733643586
4409770 3 16961528448862225950
57091435 65 18411140259662916666
59682541 52 17979881061155066583
81228 2 17688571780886409266
> <PUBCHEM_SHAPE_MULTIPOLES>
444.87
5.86
5.1
1.35
2.19
0.54
0.32
-3.55
-0.27
-1.25
-0.21
-0.3
0.03
-1.43
> <PUBCHEM_SHAPE_SELFOVERLAP>
943.949
> <PUBCHEM_SHAPE_VOLUME>
253
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$