108011
-OEChem-10012103023D
37 37 0 1 0 0 0 0 0999 V2000
1.0038 0.8163 -0.3071 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5063 0.1426 0.5249 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5101 -2.4372 -0.3163 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8867 -0.5470 -0.4120 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6788 -2.7458 0.4383 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8273 3.3975 0.1573 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5629 1.4692 0.4650 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7836 -1.1799 1.1647 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2542 -0.0653 -0.1233 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6949 -1.4289 0.2831 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2892 1.0562 0.2684 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2499 -1.5966 -0.1868 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4008 -0.3798 0.1809 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7703 2.4150 -0.2306 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7790 0.4578 -0.1899 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0991 0.1719 -0.8240 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3209 0.7742 -0.1693 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5676 0.2237 1.2326 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1860 -0.5439 -1.9560 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4346 -0.0508 -1.2058 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7744 -1.5674 1.3686 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1785 1.1149 1.3599 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2167 -1.7689 -1.2700 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2676 -0.3215 1.2700 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8455 2.4374 -1.3229 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7416 2.6824 0.1952 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0884 -0.5959 0.2770 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2046 -3.2985 0.0146 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1687 -3.5253 0.1270 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9680 3.1470 -0.2230 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2056 1.8635 -0.1192 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2077 0.5811 -0.7865 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7211 0.4086 1.9009 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4541 0.6881 1.6766 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1458 -0.7340 -2.4257 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3121 -0.9538 -2.4511 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5547 -1.3309 0.5919 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 13 1 0 0 0 0
2 9 1 0 0 0 0
2 27 1 0 0 0 0
3 10 1 0 0 0 0
3 28 1 0 0 0 0
4 13 1 0 0 0 0
4 15 1 0 0 0 0
5 12 1 0 0 0 0
5 29 1 0 0 0 0
6 14 1 0 0 0 0
6 30 1 0 0 0 0
7 15 2 0 0 0 0
8 18 1 0 0 0 0
8 37 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 20 1 0 0 0 0
10 12 1 0 0 0 0
10 21 1 0 0 0 0
11 14 1 0 0 0 0
11 22 1 0 0 0 0
12 13 1 0 0 0 0
12 23 1 0 0 0 0
13 24 1 0 0 0 0
14 25 1 0 0 0 0
14 26 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
16 19 2 0 0 0 0
17 18 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
108011
> <PUBCHEM_CONFORMER_RMSD>
0.8
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
281
221
52
140
240
268
49
26
70
118
261
242
297
250
76
200
47
28
113
168
237
39
27
271
65
174
267
107
175
260
190
152
254
286
51
208
126
299
266
141
288
252
80
298
40
176
15
248
122
160
32
239
293
290
199
283
129
171
166
177
96
62
11
132
16
270
43
136
146
46
279
89
131
265
246
20
212
229
228
72
147
272
255
301
201
217
247
55
82
218
13
121
251
161
145
98
223
23
180
178
273
155
151
120
12
162
2
99
276
285
206
153
184
66
259
256
93
213
215
186
280
103
68
269
90
289
291
50
292
144
264
8
226
164
119
58
108
263
133
241
235
38
193
257
244
9
230
60
134
189
78
258
77
125
143
63
111
302
48
91
148
150
227
97
163
101
85
295
75
169
61
116
104
179
224
231
86
37
195
21
238
183
211
278
182
277
188
81
54
124
59
109
3
53
92
115
300
114
274
33
205
127
185
45
245
220
137
209
232
69
64
138
117
159
275
123
30
95
83
42
57
88
287
249
87
142
262
225
167
5
234
222
196
94
294
73
100
135
154
207
112
34
204
253
71
110
67
210
194
22
84
10
284
139
79
74
4
170
35
181
203
296
56
17
156
41
157
191
165
31
18
198
214
105
36
29
187
7
19
128
282
14
236
25
24
192
106
243
197
44
219
130
173
6
149
202
158
216
172
233
102
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.56
10 0.28
11 0.28
12 0.28
13 0.56
14 0.28
15 0.71
16 -0.12
17 0.14
18 0.28
19 -0.3
2 -0.68
27 0.4
28 0.4
29 0.4
3 -0.68
30 0.4
35 0.15
36 0.15
37 0.4
4 -0.43
5 -0.68
6 -0.68
7 -0.57
8 -0.68
9 0.28
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2
> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 1 acceptor
1 19 hydrophobe
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 8 acceptor
1 8 donor
6 1 9 10 11 12 13 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
19
> <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>
1
> <PUBCHEM_CONFORMER_ID>
0001A5EB00000001
> <PUBCHEM_MMFF94_ENERGY>
42.0254
> <PUBCHEM_FEATURE_SELFOVERLAP>
71.07
> <PUBCHEM_SHAPE_FINGERPRINT>
11471102 20 18337946805435655766
12236239 1 17846776300076102981
13140716 1 18193553591764125968
13583140 156 16951662827146547329
14251717 144 18410001122745930750
15375462 189 18131632309544489401
16945 1 18411703218570191406
1813 80 17914346684150895510
18186145 218 18340483456118001084
18785283 64 18188213233591858564
19422 9 17988636424279335967
20600515 1 15554438592117804011
20645477 70 18340756040929251183
21041028 32 18269280053824014264
21618674 53 17774446096064010375
21639500 275 18337375132562132932
221490 88 18335988596759607755
2255824 54 18412260631999525510
22854114 111 18411698794247617309
23557571 272 16950275196765756909
23559900 14 18334854970407053387
23598291 2 18131062728008569589
26918003 58 18260546702126859609
2748010 2 17977104892561713876
474 4 18411695525714234000
49207404 50 18116441512523852977
5104073 3 18339078168683376385
602551 16 16370733659624856891
6049 1 17894625925178131365
633830 44 18271812366525872989
7364860 26 18413103966129465396
7495541 125 17821733853148444392
7832392 63 18052255090006007672
84936 182 17986663986002551296
9981440 41 17693637621993134088
> <PUBCHEM_SHAPE_MULTIPOLES>
344.06
8.97
2.61
1.06
6.22
0.71
0.24
-0.26
-1.42
-3.12
-0.15
1.48
-0.19
0.02
> <PUBCHEM_SHAPE_SELFOVERLAP>
690.726
> <PUBCHEM_SHAPE_VOLUME>
198.6
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$