91412699
-OEChem-10012102143D
39 40 0 1 0 0 0 0 0999 V2000
1.7617 0.7373 -0.4800 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1614 -0.9572 -0.3687 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8228 -1.9373 0.1052 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2880 0.8886 0.4972 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0664 -2.6447 0.8687 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0735 3.4682 -0.4612 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2007 -1.7211 -1.3343 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8100 -1.0152 0.5109 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1256 0.3413 -0.1195 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4429 -1.5302 0.0603 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9540 1.3096 0.0602 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3685 -0.4518 0.2011 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1978 2.6311 -0.6616 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9709 -0.2468 0.1078 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2351 -0.8062 -0.5147 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5489 -0.2234 -0.1163 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5983 0.8161 0.8124 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7282 -0.7171 -0.6740 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8272 1.3620 1.1836 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9570 -0.1713 -0.3030 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0065 0.8682 0.6258 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8673 -0.9607 1.6043 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3522 0.2089 -1.1846 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4903 -1.8914 -0.9739 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7841 1.5303 1.1229 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2015 -0.2324 1.2651 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3071 2.4724 -1.7396 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0875 3.1400 -0.2786 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7857 -2.0208 -0.8629 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0927 1.0228 1.4404 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0183 -2.3447 1.7925 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0343 -0.3691 1.1946 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8780 0.8090 -0.1678 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2480 4.3010 -0.9318 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7066 1.2323 1.2699 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7151 -1.5260 -1.3996 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8664 2.1717 1.9064 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8754 -0.5555 -0.7371 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9633 1.2931 0.9146 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
2 12 1 0 0 0 0
2 14 1 0 0 0 0
3 8 1 0 0 0 0
3 29 1 0 0 0 0
4 9 1 0 0 0 0
4 30 1 0 0 0 0
5 10 1 0 0 0 0
5 31 1 0 0 0 0
6 13 1 0 0 0 0
6 34 1 0 0 0 0
7 15 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 22 1 0 0 0 0
9 11 1 0 0 0 0
9 23 1 0 0 0 0
10 12 1 0 0 0 0
10 24 1 0 0 0 0
11 13 1 0 0 0 0
11 25 1 0 0 0 0
12 26 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
14 15 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 19 1 0 0 0 0
17 35 1 0 0 0 0
18 20 2 0 0 0 0
18 36 1 0 0 0 0
19 21 2 0 0 0 0
19 37 1 0 0 0 0
20 21 1 0 0 0 0
20 38 1 0 0 0 0
21 39 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
91412699
> <PUBCHEM_CONFORMER_RMSD>
0.8
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
154
62
133
106
30
10
128
169
189
142
236
183
96
124
104
238
191
86
27
219
120
107
187
63
182
135
155
91
49
5
53
139
11
211
181
193
203
60
160
20
148
118
23
241
220
39
41
87
9
224
235
29
35
194
6
45
103
246
74
8
71
227
190
69
64
209
46
22
78
218
130
162
214
99
197
205
79
110
174
149
231
225
230
116
175
134
66
113
117
229
123
17
43
88
56
77
136
85
192
184
178
245
232
166
16
75
114
109
83
228
204
242
95
80
165
32
177
164
61
105
51
14
137
213
195
4
147
93
24
119
97
31
129
18
19
140
50
157
73
210
54
143
34
40
98
151
244
67
12
127
42
101
3
240
243
52
92
173
161
38
25
176
26
108
188
179
81
158
125
59
144
234
185
196
15
221
7
28
47
215
172
180
171
94
102
222
122
167
201
216
84
44
57
152
198
141
200
208
156
112
82
233
247
33
90
212
132
37
159
217
36
70
115
126
2
202
237
223
146
72
199
186
68
55
21
239
170
121
207
58
138
100
48
226
89
111
76
145
163
150
153
65
13
206
168
131
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.56
10 0.28
11 0.28
12 0.56
13 0.28
14 0.34
15 0.42
16 0.09
17 -0.15
18 -0.15
19 -0.15
2 -0.56
20 -0.15
21 -0.15
29 0.4
3 -0.68
30 0.4
31 0.4
34 0.4
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.68
5 -0.68
6 -0.68
7 -0.57
8 0.28
9 0.28
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2
> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
6 1 8 9 10 11 12 rings
6 16 17 18 19 20 21 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
21
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5
> <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>
0572D8DB00000001
> <PUBCHEM_MMFF94_ENERGY>
56.3182
> <PUBCHEM_FEATURE_SELFOVERLAP>
66.044
> <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 18409169908855548306
10366900 7 17603873264761772435
10595046 47 18342454902458274519
10688039 33 17749106651968992428
10763959 59 18114458981532839405
10906281 52 18190466142250768132
10937287 8 17541389376334740092
11045977 3 17894358786860270507
11089746 13 17988637523353210865
11405975 8 18334859450073988323
12107183 9 17620476809881105091
12166972 35 18201721734344447408
12236239 1 18272930510075147963
12596602 18 18408042910138958219
12616971 3 18341897385807261597
12633257 1 17968082170978641346
13167372 99 18342460288315959673
13167823 11 18413386553576812103
13583140 156 18260275165831196091
13590594 115 18263085427104809592
13785724 45 17765720117877462358
14341114 176 18409453561623323139
14464042 87 18131074813714646968
14739800 52 17702372026252506560
15142526 21 18190178086260261513
15342168 16 17969789768170991301
17834072 33 18411979183082996191
17844677 252 18409174290397455889
20511986 3 18200860821477853865
20612939 158 18335422378399351812
20715895 44 17910960141494066833
21033648 144 18262227945320539429
21033648 29 17095509713285092165
21033650 10 16055782913198061545
21503847 285 18407481059206397928
23402539 116 17561073688630436183
23557571 272 14405196057575325779
23559900 14 18408884057286272179
2838139 119 18189888709784059765
3004659 81 18131637755431171302
34797466 226 15984825994734790769
38570 142 18119269460947591292
4409770 3 15747568556940725663
474 4 18335138742985415544
5104073 3 18334853965163374955
542803 24 17989203733545505955
543358 83 18411420626759507022
54446538 1 18413107247763956913
633830 44 18338800142876666438
67856867 119 18342735264764473761
8272917 22 18410294714004952302
9971528 1 18412543193950998022
9981440 41 17474941507806570680
> <PUBCHEM_SHAPE_MULTIPOLES>
391.08
13.98
2.53
0.92
10.43
1.25
-0.01
2.08
-1.66
-3.33
0.22
0.58
-0.01
-1.79
> <PUBCHEM_SHAPE_SELFOVERLAP>
813.363
> <PUBCHEM_SHAPE_VOLUME>
218.8
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$