549546
-OEChem-10012103063D
37 36 0 1 0 0 0 0 0999 V2000
-2.8413 0.5149 0.0197 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8311 1.6186 -0.2599 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1289 -2.0122 1.1453 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0387 -1.6643 0.1533 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4773 -1.3462 0.8401 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2519 -0.6952 -0.4539 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1149 -1.0410 0.4653 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3912 0.1552 0.8300 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3001 -2.1004 -1.2656 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3070 -1.7936 -0.4568 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7640 1.0029 -0.1473 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6493 2.4994 -0.0906 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3691 0.4752 -1.4211 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0108 1.5976 0.0643 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7614 2.7890 0.5774 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2611 -3.1013 1.1609 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8132 -1.7328 2.1591 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8697 -1.7647 -0.0890 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1883 -1.6350 1.6241 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9178 -0.5202 -1.4827 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2697 -0.7912 1.5154 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9798 0.5929 1.7390 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7756 -3.0877 -1.2741 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9692 -1.3956 -1.7666 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6047 -2.1999 -1.8703 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9037 -2.7439 -0.8207 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7184 -1.9501 0.5473 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1494 -1.5065 -1.0957 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6386 2.9634 -0.1542 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1829 2.8316 0.8428 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0349 2.8659 -0.9194 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1852 1.1322 -1.7444 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8121 -0.5184 -1.3398 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6174 0.4630 -2.2168 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1269 2.5896 1.5879 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5917 3.0214 -0.0941 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0903 3.6520 0.6139 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 14 1 0 0 0 0
2 14 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 16 1 0 0 0 0
3 17 1 0 0 0 0
4 7 2 3 0 0 0
4 9 1 0 0 0 0
5 8 1 0 0 0 0
5 18 1 0 0 0 0
5 19 1 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 20 1 0 0 0 0
7 21 1 0 0 0 0
8 11 2 0 0 0 0
8 22 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 15 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
549546
> <PUBCHEM_CONFORMER_RMSD>
0.8
> <PUBCHEM_CONFORMER_DIVERSEORDER>
8
6
73
89
213
43
260
133
206
196
184
226
178
112
128
64
74
101
146
199
78
253
49
131
121
169
249
24
77
156
5
219
154
246
124
257
187
237
193
107
160
165
211
152
150
51
123
111
85
67
82
153
18
234
264
86
202
63
241
103
176
218
191
157
141
225
38
143
90
39
61
208
2
57
114
83
3
262
31
21
62
69
32
79
134
16
98
125
41
209
46
138
37
144
130
212
65
227
192
197
91
236
170
132
45
195
25
136
19
204
75
44
215
232
155
229
239
52
148
81
126
13
159
34
158
248
140
60
119
1
66
175
72
70
118
135
173
99
254
97
50
222
166
12
198
230
171
116
245
250
139
200
95
255
235
53
214
68
110
120
15
127
47
48
183
224
10
117
261
23
231
142
36
242
247
35
96
56
244
259
88
17
243
14
30
102
9
188
40
228
122
177
54
113
137
4
223
220
201
238
147
185
172
151
149
164
179
162
58
194
221
29
186
20
93
28
216
42
104
256
55
22
108
167
7
168
109
163
251
76
252
115
11
59
100
106
174
203
87
240
233
258
92
190
189
84
33
205
265
181
129
207
182
217
27
71
161
94
80
180
26
263
145
210
105
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
11 -0.28
12 0.14
13 0.14
14 0.66
15 0.06
2 -0.57
21 0.15
22 0.15
3 0.14
4 -0.28
5 0.14
6 0.42
7 -0.29
8 -0.29
9 0.14
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6
> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 9 hydrophobe
3 11 12 13 hydrophobe
4 3 4 5 8 hydrophobe
> <PUBCHEM_HEAVY_ATOM_COUNT>
15
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1
> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0
> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1
> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0
> <PUBCHEM_COMPONENT_COUNT>
1
> <PUBCHEM_CACTVS_TAUTO_COUNT>
1
> <PUBCHEM_CONFORMER_ID>
000862AA00000008
> <PUBCHEM_MMFF94_ENERGY>
18.1245
> <PUBCHEM_FEATURE_SELFOVERLAP>
20.317
> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18338232777412190221
12162725 195 18335129878157462698
12696612 119 18119243965551748906
13618510 140 18333729152199495668
13764800 53 17679028342148517322
14251711 518 18194392531852144158
14251745 187 17550663752704037088
14787075 74 17535748834513202043
15775835 57 18335146358210578388
16945 1 18337389447651375938
20304884 271 18339362955143155505
20539926 19 18339365136960434576
20671657 1 18194967327109083586
21501502 16 18336825286485346651
21524375 3 18187924027816329474
21665062 11 17686903821514802523
22802520 49 18124053449035280318
22959321 54 18262512731574499426
23419403 2 15450839699041246390
23557571 272 17632001027005599346
44154327 71 18263371291295289221
526903 126 17978227484806181672
537710 114 18262793111677590447
5939293 188 18122057598938874176
7097593 13 17899683566696571251
7832392 63 18194959643454860562
> <PUBCHEM_SHAPE_MULTIPOLES>
296.95
5.76
3.22
1.12
0.02
1.32
-0.14
2.06
-0.68
-1
0.23
0.67
-0.4
-1
> <PUBCHEM_SHAPE_SELFOVERLAP>
564.051
> <PUBCHEM_SHAPE_VOLUME>
183.8
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$