526993
 OpenBabel05082101313D

 44 44  0  0  1  0  0  0  0  0999 V2000
    0.3900   -0.9012    0.2943 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2613    1.2272   -0.7608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7716   -0.5404    1.0508 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0042   -0.9214    0.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7747    0.9347    1.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1126    0.2160   -0.2287 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9973   -0.2950   -1.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2930   -0.6400    1.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5271    1.8483    0.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9580   -1.3789   -0.8638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5268   -0.9918    0.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9007   -0.8422    0.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5935   -0.1540   -1.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7691    0.2956   -0.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6289    1.3338   -0.7905 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7309    0.8093    0.7375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7525   -1.1535    1.9597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9724   -0.3848   -0.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9499   -1.9859   -0.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6508    1.2544    2.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0686    1.0784    2.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7228    0.6654    0.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3599   -0.7406   -2.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5157    0.5301   -1.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3719    0.3959    1.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3048   -1.2539    1.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0239    2.7672    0.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4711    2.1453   -0.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5433   -1.7475   -1.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4062   -2.2405   -0.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4280   -0.8260    0.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5113   -2.0558   -0.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5554   -1.6652    0.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3604   -0.5345    1.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5181   -0.4183   -1.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7793   -0.3840   -1.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1558    1.1437   -0.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3393   -0.0448   -1.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4053    1.5692   -0.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8541    1.8959   -1.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6718    1.7017   -0.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4035    0.0143    1.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3425    1.6220    0.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1882    1.1930    1.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  1  0  0  0
  4  8  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  9  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6 22  1  1  0  0  0
  7 10  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 11  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 16  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
526993

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.56
2 -0.56
3 0.28
6 0.56
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 15 hydrophobe
1 16 hydrophobe
1 2 acceptor
4 4 8 11 13 hydrophobe
4 7 10 12 14 hydrophobe
6 1 2 3 5 6 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <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>
00080A91000000C6

>  <PUBCHEM_MMFF94_ENERGY>
24.8627

>  <PUBCHEM_FEATURE_SELFOVERLAP>
35.587

>  <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 16774079579085053914
10922049 32 8430598310410241744
11045977 3 10879984762170390943
11401426 45 18261111880704207147
11458722 120 14345788340599153110
117890 112 18186517709447004940
12592029 89 12829481533089513360
12815109 37 18409730672923901390
13177829 73 16443337633764240421
13533116 47 17895183365179336970
13549 16 17894353272043069223
14251751 93 14851871509703538007
14251764 18 14707216538648681370
14251764 38 18259988171321233844
14289901 80 16199602276748433186
14787075 74 16487254391562269794
14943859 89 11241973702253798802
15295992 7 13984959436252872917
15375358 24 18335144202126537282
17834072 14 18409169896028746692
17834072 33 14836123273378202938
18186145 218 11314592094503741886
18222031 100 14333115356645032299
18769570 83 17167857535132122909
19489759 90 17894347782647506145
19784866 170 10807949154207201139
200 152 18131914844892695396
20621476 66 18261394382901353373
20645477 56 8502078605589547118
21618674 57 14056720158177937564
22079108 93 15913319226490331466
23402539 116 18334008402040242902
23557571 272 18201452337385367820
23559900 14 18334581214003641978
3009799 131 18410287008822943765
347723 3 16877659058904554521
4990 188 8790890679115676690
5283173 99 18262513693568754253
53917941 68 18191304880185608697
6442390 28 12463565184336404692
9882013 296 16415204451103127270

>  <PUBCHEM_SHAPE_MULTIPOLES>
317.53
11.25
1.5
1.25
4.11
0.36
0
0.13
-1.16
-0.18
-0.03
-0.45
0.05
0.82

>  <PUBCHEM_SHAPE_SELFOVERLAP>
602.7

>  <PUBCHEM_SHAPE_VOLUME>
192.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
