92258
-OEChem-09032121153D
35 35 0 1 0 0 0 0 0999 V2000
2.6975 -2.2871 1.5268 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7493 -1.5767 -1.6243 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1526 -1.8875 -0.1584 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8056 2.8754 -1.3234 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6062 -1.3057 0.2413 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1024 3.4325 0.8901 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8572 -1.1964 -0.4659 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1552 0.2565 -0.8553 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4688 1.1662 0.3359 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7595 -1.5758 0.5768 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6087 -1.4892 -0.4071 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0197 -1.8027 0.3038 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8019 -0.5087 0.3713 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8095 2.5628 -0.1354 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6805 0.7026 1.0376 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8696 -0.7518 -0.4815 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6463 1.6909 0.8473 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8353 0.2366 -0.6720 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7237 1.4579 -0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7608 -1.7922 -1.3824 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0126 0.2652 -1.5418 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3064 0.6679 -1.4172 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6064 1.2286 1.0090 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3233 0.7876 0.9073 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6286 -1.2243 1.2535 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4039 -1.5418 1.6140 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2107 -2.5700 0.4622 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8436 0.8945 1.7033 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9651 -1.6988 -1.0050 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5590 2.6422 1.3639 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6739 0.0554 -1.3379 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4711 -2.6865 1.9787 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4754 2.2276 -0.1561 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0923 3.1448 1.8635 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3422 4.4003 0.7023 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 32 1 0 0 0 0
2 11 2 0 0 0 0
3 12 2 0 0 0 0
4 14 2 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 25 1 0 0 0 0
6 14 1 0 0 0 0
6 34 1 0 0 0 0
6 35 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 20 1 0 0 0 0
8 9 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 14 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
13 15 2 0 0 0 0
13 16 1 0 0 0 0
15 17 1 0 0 0 0
15 28 1 0 0 0 0
16 18 2 0 0 0 0
16 29 1 0 0 0 0
17 19 2 0 0 0 0
17 30 1 0 0 0 0
18 19 1 0 0 0 0
18 31 1 0 0 0 0
19 33 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
92258
> <PUBCHEM_CONFORMER_RMSD>
0.8
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
104
110
222
68
179
94
224
73
194
27
96
186
84
215
31
152
132
185
86
208
105
59
184
173
212
217
188
47
8
198
41
225
89
78
156
97
209
219
7
168
123
91
109
108
118
189
153
138
93
76
77
90
161
177
124
216
172
57
158
196
113
178
128
181
37
129
127
211
74
175
33
51
190
9
32
140
72
70
183
201
79
63
35
58
49
134
10
191
142
163
192
115
125
60
92
80
66
11
182
95
200
38
180
143
12
62
170
130
99
145
117
65
4
18
101
43
171
67
133
15
164
114
218
157
71
206
19
100
147
160
36
87
204
119
213
75
17
26
214
135
16
210
167
45
69
149
146
121
20
85
207
202
30
131
126
29
154
169
24
103
162
195
53
40
21
61
137
83
139
148
25
221
159
50
98
120
39
82
102
150
144
14
193
23
42
203
136
176
197
13
64
52
56
46
6
112
220
165
111
48
88
155
199
205
54
141
174
2
3
122
106
81
22
34
151
166
28
187
55
44
116
223
5
107
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.65
10 0.2
11 0.57
12 0.66
13 -0.14
14 0.57
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
25 0.37
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.5
33 0.15
34 0.37
35 0.37
4 -0.57
5 -0.73
6 -0.8
7 0.36
9 0.06
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8
> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 donor
3 1 3 12 anion
6 13 15 16 17 18 19 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
19
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1
> <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>
4
> <PUBCHEM_CONFORMER_ID>
0001686200000001
> <PUBCHEM_MMFF94_ENERGY>
36.4887
> <PUBCHEM_FEATURE_SELFOVERLAP>
40.658
> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17676494886901000971
10498660 4 18199472254087485953
12166972 35 18059009480203361947
12403260 363 18341607071655967503
12507557 5 18338796715440048787
12616971 3 18201719531790751351
12633257 1 18195818375216831281
13583140 156 18113627742284064403
13590594 115 18263650554764658720
14178342 30 17825670225077528386
14251764 38 18413387618718268945
14466204 15 17973715883485420602
15295992 7 18187660063362925011
15848702 68 18409445856431103060
17492 89 18413108385656919359
17802600 8 18337107848378647661
18335252 114 17904473005820770797
192875 21 18200873955271495977
20281475 54 8502368915287351839
20671657 1 18412828014375091868
20681677 76 18334302010763950931
20715895 44 18053659184326045561
21033648 29 17095517362743139549
21860390 5 18271534095773808238
21864079 5 18200328649228511793
22749437 52 18339082691442693969
22892500 29 18187083923106300126
23559900 14 18342173341171203075
345986 75 17100854241576121082
351380 180 18338795611717804127
474 4 18187925157044256788
5104073 3 18408328787520145747
5895379 119 17559689338518372504
67856867 119 18341322370768434089
84936 182 18269275823587033560
9971528 1 18199466572019943662
9981440 41 18049715514767211962
> <PUBCHEM_SHAPE_MULTIPOLES>
357.57
9.46
3.35
1.15
5.79
2.38
0.05
3.04
0.02
-4.41
-0.29
-0.16
-0.04
-0.9
> <PUBCHEM_SHAPE_SELFOVERLAP>
730.367
> <PUBCHEM_SHAPE_VOLUME>
204.9
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$