5280598
 OpenBabel05082101313D

 40 39  0  0  0  0  0  0  0  0999 V2000
    3.5239    2.9014   -0.2133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8532   -1.0677    0.5257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6074   -1.7541    0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9213   -1.8568   -0.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9198   -0.8273   -0.5507 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1099   -1.4622    0.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6327   -1.2286    0.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8215   -3.1411   -0.5422 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4378    0.0211    0.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1379   -0.1311   -0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3823    1.1915    0.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3942    0.7118    1.7701 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7028    0.6058   -0.7488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6273    1.8213    0.6060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3737    2.1754   -0.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0005    2.0405   -0.9449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2761   -1.6772    1.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5799   -0.1079    0.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1015   -1.5762   -1.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8726   -2.9482   -0.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2582   -1.7846   -0.9665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4933   -0.2816   -1.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9053   -1.7783    1.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9998   -2.0227    0.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7102   -0.2134    0.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3285   -3.7613    0.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0819   -3.6761   -0.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4530   -3.1003   -1.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8966   -0.7993    0.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3584    0.8437    2.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9164    0.1075    2.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8885    1.6851    1.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7591    0.0145   -1.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3361    1.0659    0.9610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3818    2.4727    1.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1302    2.4171   -0.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1825    2.9516    0.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4023    1.7414   -0.7273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7640    2.6616   -1.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6403    2.2749   -1.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 10  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  9  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 11  2  0  0  0  0
 10 29  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 16  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5280598

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
12
15
180
269
27
128
121
250
186
246
8
321
114
196
201
195
336
254
327
314
40
174
297
219
157
138
274
241
240
168
208
205
235
187
79
163
213
217
65
224
64
334
212
92
149
318
271
125
307
134
86
256
137
23
330
222
46
270
2
11
113
233
109
192
251
120
110
227
30
315
74
151
294
170
231
145
93
304
143
232
273
73
165
76
282
284
312
253
152
98
204
62
3
209
66
309
171
80
67
142
117
221
107
175
95
43
177
72
146
94
139
303
33
301
185
184
167
295
144
88
59
229
150
310
124
325
172
265
287
191
115
160
278
1
272
300
63
96
190
119
5
216
323
189
283
141
179
158
130
37
57
305
298
166
50
194
178
236
277
123
299
53
147
288
332
333
31
36
19
82
39
41
319
89
183
249
280
87
176
24
162
106
126
316
214
225
154
308
49
44
164
218
159
90
290
100
153
230
156
111
328
173
255
237
223
181
262
313
302
161
99
91
97
122
234
220
281
155
279
207
34
245
248
28
83
263
238
32
193
25
135
202
18
140
61
239
322
244
127
10
132
81
7
103
198
261
77
102
291
258
101
84
56
29
211
17
55
197
329
69
335
292
276
267
228
206
52
58
105
51
78
199
210
35
268
247
108
16
13
148
60
320
22
203
136
260
42
182
275
311
118
116
169
75
14
129
48
38
45
296
200
317
20
326
293
21
71
54
242
70
9
68
131
243
112
6
264
47
306
289
226
4
85
257
104
26
133
286
324
188
259
331
266
215
252
285

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.57
10 -0.29
11 -0.28
12 0.14
13 -0.14
14 0.14
15 0.14
16 0.5
2 0.14
25 0.15
29 0.15
3 -0.28
33 0.15
4 0.14
40 0.06
5 0.14
6 0.14
7 -0.29
8 0.14
9 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 12 hydrophobe
1 8 hydrophobe
3 11 14 15 hydrophobe
4 2 3 5 10 hydrophobe
4 4 6 7 9 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00509356000000B4

>  <PUBCHEM_MMFF94_ENERGY>
24.5656

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.461

>  <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18129668628890066096
11615756 256 18409165527978454308
12173636 292 18270950362374193951
122479 349 18408323302130126419
12596602 18 16732710458358361217
12633257 1 17895177922954235682
12788726 201 17828758778857450411
13583140 156 16951387863419631867
14123255 52 18410295856128590926
1420 369 8142082074489306345
14251764 38 18336831870881565369
14251764 75 18192164891008959796
14252887 29 12396302534837487346
14576447 43 10159699110161980778
14848178 96 18412543189239598241
15239191 94 9583524225975005374
15342168 16 18410013226132569543
15342816 4 9079112293207460002
16760501 71 18336558166059713041
17810953 82 18337957787920752317
17834072 32 18411141350526555077
17868525 174 17899966145685137282
20621476 13 17829878846393377149
21054139 6 10519706731004345344
21503847 285 18186522081797500234
21864079 5 18263645246089693644
235170 7 15697998548201906645
23559900 14 17988360352192895358
23590187 138 18409450276100078677
245318 6 17896339067199900781
4259306 186 10231748973100345009
44154327 71 18409451375421977756
474 4 18409451345499475627
633830 44 18410572851597350039
7808743 9 18265899240594945164
8199 26 18337110180429903398
960060 61 12463567395911745643

>  <PUBCHEM_SHAPE_MULTIPOLES>
323.4
11.31
3.3
1.04
7.62
0.07
-0.27
9.45
-0.76
-0.58
0.69
-0.87
0.26
-0.74

>  <PUBCHEM_SHAPE_SELFOVERLAP>
611.109

>  <PUBCHEM_SHAPE_VOLUME>
200.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
