131801686
-OEChem-12232223503D
33 32 0 1 0 0 0 0 0999 V2000
-0.0524 1.2090 -1.4762 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7433 2.2865 -0.5154 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7258 -1.2602 1.6339 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5543 2.3324 1.4172 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6743 -1.6294 -0.3922 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3846 -2.1723 -1.1914 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0280 0.2258 0.3884 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9947 1.0915 -0.6939 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9378 -3.0606 0.2539 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5640 0.8405 -0.5395 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3705 0.3683 0.2934 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4037 0.3746 -0.0267 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9070 0.6160 0.1643 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0410 0.6609 -0.3813 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3051 -0.7351 0.5104 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8754 1.7564 0.3858 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1607 -0.8602 0.4106 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1534 -2.0442 -0.2414 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5508 0.3145 -1.5041 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4449 1.9084 -0.7661 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3761 0.8650 1.2708 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4199 -0.7138 0.4586 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4093 0.3610 -1.1247 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9487 1.1570 1.1161 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8457 -0.1583 1.3114 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3573 -0.4348 0.4263 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1045 -0.9174 1.5735 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8805 1.0187 -0.1942 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8635 2.0826 -0.8934 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5608 -2.9274 1.0440 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9193 -3.9856 -0.1625 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0606 3.1728 -0.2393 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8802 -2.2176 1.7817 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 2 0 0 0 0
2 16 1 0 0 0 0
2 32 1 0 0 0 0
3 17 1 0 0 0 0
3 33 1 0 0 0 0
4 16 2 0 0 0 0
5 17 2 0 0 0 0
6 18 2 0 0 0 0
7 12 1 0 0 0 0
7 14 1 0 0 0 0
7 25 1 0 0 0 0
8 13 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 18 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 19 1 0 0 0 0
10 20 1 0 0 0 0
11 14 1 0 0 0 0
11 21 1 0 0 0 0
11 22 1 0 0 0 0
12 15 1 0 0 0 0
12 16 1 0 0 0 0
12 23 1 0 0 0 0
13 17 1 0 0 0 0
13 24 1 0 0 0 0
15 18 1 0 0 0 0
15 26 1 0 0 0 0
15 27 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
131801686
> <PUBCHEM_CONFORMER_RMSD>
0.8
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
116
40
160
15
56
177
119
128
127
147
136
72
176
120
149
73
54
196
159
166
152
161
98
36
132
85
93
174
181
29
76
59
186
81
60
175
122
57
49
141
178
53
198
21
23
194
168
91
52
20
92
94
66
126
74
146
180
80
97
12
131
151
77
173
31
79
10
137
140
70
86
114
62
150
103
153
170
118
95
43
75
13
182
30
190
157
111
110
96
145
55
188
109
189
9
187
115
124
142
156
35
69
163
46
192
107
82
165
78
44
139
41
108
171
61
185
195
67
25
7
112
191
48
199
33
133
101
155
11
88
84
37
183
143
87
129
113
121
144
63
162
99
123
50
24
117
148
45
135
71
28
100
39
83
8
32
164
193
65
22
58
158
90
154
34
167
130
16
102
104
38
105
172
138
14
68
51
179
6
2
47
184
134
169
89
5
64
26
18
4
17
27
197
125
19
42
3
106
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.57
11 0.06
12 0.36
13 0.33
14 0.57
15 0.06
16 0.66
17 0.66
18 0.57
2 -0.65
25 0.37
28 0.36
29 0.36
3 -0.65
30 0.37
31 0.37
32 0.5
33 0.5
4 -0.57
5 -0.57
6 -0.57
7 -0.73
8 -0.99
9 -0.8
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9
> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
1 8 cation
1 8 donor
1 9 donor
3 2 4 16 anion
3 3 5 17 anion
> <PUBCHEM_HEAVY_ATOM_COUNT>
18
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2
> <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>
6
> <PUBCHEM_CONFORMER_ID>
07DB225600000001
> <PUBCHEM_MMFF94_ENERGY>
24.2015
> <PUBCHEM_FEATURE_SELFOVERLAP>
61.017
> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18412263921865872454
11036077 51 17984992496647530521
11357001 24 18343304786339195435
11552529 35 18272367589817018270
12346177 29 18341041952332572781
12500047 106 18341045208007817513
13167823 11 18408887347637350450
13583140 156 17417517069356536138
13675066 3 17632289043797444840
13760787 19 18408608041687761012
14251751 93 18411417293501362859
14289901 80 18340770446202140888
15042514 8 18410863170491231177
15099037 8 18263365944166169549
17492 89 18411140268332570094
17834072 33 18336270123956524932
18186145 218 14056730045251000100
19141452 34 18262518083088094996
19422 9 18407761443430181364
20281475 54 18333728014228230644
20645477 70 15864057763980963368
21673915 165 18410011074322734094
22485316 2 18334574633813018716
23503953 91 18336819789380940656
23503958 8 18412544318657585874
23557571 272 17703526427546389837
23559900 14 18342167907963727256
23598291 2 18114192955431711836
312423 11 18262532496971966612
4214541 1 18411420596478659464
5104073 3 18413386527964757896
559249 180 18263356997543641627
573450 72 18409725149416539488
58051976 100 18408884018631351999
633830 44 16732991890464539304
77779 3 18410577284229880788
> <PUBCHEM_SHAPE_MULTIPOLES>
320.27
10.32
2.71
1.08
8.96
0.94
-0.09
2.92
-0.51
-3.79
-0.04
0.16
-0.08
-1.03
> <PUBCHEM_SHAPE_SELFOVERLAP>
628.392
> <PUBCHEM_SHAPE_VOLUME>
189.5
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$