3080584
-OEChem-10181909353D
54 53 0 0 0 0 0 0 0999 V2000
-4.9524 -1.8423 1.1912 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2533 -0.8505 2.3381 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1129 -2.5944 0.0808 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3631 -2.9223 -0.1446 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0049 -3.3876 -0.8761 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2686 -2.1040 0.7785 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4848 -3.0826 -0.6377 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7482 -2.3952 0.5435 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7672 -1.6179 -0.8104 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6451 -1.6053 1.4597 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3073 -0.7900 0.0983 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5887 0.6740 -0.0765 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7524 1.5099 0.8469 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8159 2.3712 0.4203 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9865 3.2243 1.3338 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5298 2.8709 1.2443 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7968 3.1623 0.3443 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3359 3.4959 0.4319 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1856 2.7442 -1.0442 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1162 1.1344 -2.7267 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7188 1.5500 -1.3418 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9663 0.4550 -3.4535 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2519 -1.5168 -0.0621 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3857 -2.8234 1.1182 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5342 -3.9918 0.0276 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6290 -2.7166 -1.1889 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7376 -3.1523 -1.9140 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8363 -4.4624 -0.7380 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0793 -1.0339 0.6248 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0125 -2.3185 1.8238 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7763 -3.4184 0.3645 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0909 -3.6473 -1.3552 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9466 -3.4598 0.7102 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0108 -2.1431 -0.4901 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5104 -1.2035 -1.7841 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5750 -1.2078 1.0677 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6473 0.8590 0.1402 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4309 0.9693 -1.1211 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9358 1.4047 1.9137 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6416 2.4809 -0.6479 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1427 4.2761 1.0638 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3082 3.1274 2.3776 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5461 -1.3342 1.7840 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1832 2.0515 1.8693 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0635 2.3876 1.0738 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3742 4.0548 0.6132 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0199 4.3137 -0.1912 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0402 3.4720 -1.8394 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9736 0.4547 -2.6635 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4487 2.0044 -3.3055 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8647 0.8172 -0.5524 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6279 -0.4356 -2.9127 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1114 1.1305 -3.5664 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2837 0.1427 -4.4535 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 43 1 0 0 0 0
2 10 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 23 1 0 0 0 0
3 24 1 0 0 0 0
4 6 1 0 0 0 0
4 25 1 0 0 0 0
4 26 1 0 0 0 0
5 7 1 0 0 0 0
5 27 1 0 0 0 0
5 28 1 0 0 0 0
6 8 1 0 0 0 0
6 29 1 0 0 0 0
6 30 1 0 0 0 0
7 9 1 0 0 0 0
7 31 1 0 0 0 0
7 32 1 0 0 0 0
8 10 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 11 2 3 0 0 0
9 35 1 0 0 0 0
11 12 1 0 0 0 0
11 36 1 0 0 0 0
12 13 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 14 2 3 0 0 0
13 39 1 0 0 0 0
14 15 1 0 0 0 0
14 40 1 0 0 0 0
15 16 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 18 2 3 0 0 0
16 44 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 47 1 0 0 0 0
19 21 2 3 0 0 0
19 48 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 51 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
3080584
> <PUBCHEM_CONFORMER_RMSD>
1.2
> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
158
20
48
10
29
49
114
85
133
168
137
195
75
8
130
73
165
178
146
111
126
80
26
17
188
191
206
123
116
108
83
192
1
35
79
159
74
81
203
7
57
28
166
101
112
31
164
122
94
170
183
173
187
82
139
78
53
45
39
95
70
152
174
160
131
177
76
172
40
33
12
141
64
109
119
153
120
182
212
211
47
42
30
186
99
150
163
58
87
71
25
59
100
67
143
117
13
127
145
167
14
110
200
209
88
113
155
41
91
55
189
149
171
44
148
185
125
50
65
72
138
23
184
202
161
96
176
106
194
147
27
77
162
60
214
38
43
34
210
21
90
61
129
97
205
89
15
180
118
52
156
207
66
69
9
142
169
56
63
19
5
22
128
199
136
213
198
201
175
140
135
197
32
24
16
98
151
157
134
11
196
124
193
62
121
103
132
104
179
46
102
105
68
181
6
93
204
92
144
36
107
54
208
190
115
84
154
18
37
3
51
4
86
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.65
10 0.66
11 -0.29
12 0.28
13 -0.29
14 -0.29
15 0.28
16 -0.29
17 0.28
18 -0.29
19 -0.29
2 -0.57
20 0.14
21 -0.29
35 0.15
36 0.15
39 0.15
40 0.15
43 0.5
44 0.15
47 0.15
48 0.15
51 0.15
7 0.14
8 0.06
9 -0.29
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14
> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 22 hydrophobe
3 1 2 10 anion
> <PUBCHEM_HEAVY_ATOM_COUNT>
22
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0
> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0
> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
4
> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0
> <PUBCHEM_COMPONENT_COUNT>
1
> <PUBCHEM_CACTVS_TAUTO_COUNT>
1
> <PUBCHEM_CONFORMER_ID>
002F018800000002
> <PUBCHEM_MMFF94_ENERGY>
3.7608
> <PUBCHEM_FEATURE_SELFOVERLAP>
20.354
> <PUBCHEM_SHAPE_FINGERPRINT>
13075007 39 17609521645204776419
13402501 40 18337110167312867043
14114211 80 17764337297716539724
14251757 17 18336260154809644048
14279260 333 17187851918140421702
20764821 26 18124297548911253948
21315759 227 18334570209949159608
4283 87 17695051211841907764
437795 51 18263070026021869885
445580 102 18412267207620796750
463206 1 17910111305389480312
> <PUBCHEM_SHAPE_MULTIPOLES>
441.01
8.74
6
2.31
3.01
0.92
-1.74
-2.66
0.03
0.68
1.48
-3.56
0.24
3.85
> <PUBCHEM_SHAPE_SELFOVERLAP>
828.209
> <PUBCHEM_SHAPE_VOLUME>
272
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$