6435861
 OpenBabel05082101313D

 36 35  0  0  0  0  0  0  0  0999 V2000
    0.0437   -0.6437    0.6575 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1820    1.5052   -0.1801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5815   -1.4027    0.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9138   -0.4166   -1.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3147   -1.0390    0.7988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1162    1.0177   -0.6072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1010   -0.9700   -0.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2102    1.0937    0.4472 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5228    0.8733    0.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414   -0.2634   -0.6425 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6877    0.5089    0.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0478    0.9888   -0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1212    0.3466    0.6363 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4908   -1.5986   -0.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4549   -2.3986   -0.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4214   -1.4930    0.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8377   -0.7566   -1.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1495   -0.4355   -1.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4329   -0.0927    1.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1357   -1.7931    1.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1851    1.4399   -0.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4049    1.6397   -1.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2396   -0.2585   -0.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9201   -1.9516   -0.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9045    0.6299    1.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1312    0.6134    0.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4413    2.1419    0.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7096    0.7096    1.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0070    1.8224   -0.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0494   -0.0625   -1.7164 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2125   -0.3182   -0.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7509    1.6254   -0.9172 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3900   -0.3186    1.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4756   -1.6740   -0.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0692   -2.4078   -0.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4670   -1.7828    0.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 14  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
 12 32  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
M  END
>  <PUBCHEM_COMPOUND_CID>
6435861

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
127
329
147
202
119
67
7
377
87
381
248
29
78
345
245
385
297
270
73
15
268
378
39
352
269
379
64
124
27
299
20
415
200
319
286
133
300
276
36
388
292
227
264
396
168
190
18
146
215
394
210
86
298
349
2
121
8
187
410
112
150
26
402
51
393
69
83
144
395
238
31
23
419
84
244
321
343
17
259
183
3
164
262
369
43
370
182
173
372
188
194
315
126
35
236
174
42
178
347
207
71
221
122
413
117
103
411
77
406
131
198
309
353
155
326
304
390
4
136
80
414
5
383
28
404
46
165
351
273
380
318
132
12
400
254
162
161
70
213
58
346
41
333
76
403
6
14
59
405
37
218
79
250
204
313
257
239
175
229
366
40
324
384
302
75
13
263
33
243
260
392
249
267
340
52
382
253
96
123
63
125
109
62
135
320
247
11
337
344
82
338
93
206
129
421
231
199
16
60
354
291
224
246
104
128
317
92
222
95
241
205
118
228
365
81
373
21
143
9
308
293
47
148
296
54
287
303
88
391
179
348
355
94
258
10
295
368
334
274
91
152
25
141
101
170
107
100
38
203
417
120
211
374
172
252
195
209
214
48
416
225
219
140
331
19
242
399
34
145
158
339
289
275
226
255
55
271
102
181
105
409
191
336
418
282
420
114
361
407
314
74
142
85
97
65
106
98
177
235
134
387
68
44
212
307
137
233
251
163
350
272
363
323
327
322
401
208
24
116
49
330
115
328
72
265
325
180
153
138
108
149
53
306
277
397
167
169
285
111
230
266
223
61
166
362
284
189
66
412
151
237
89
356
160
256
110
301
176
45
192
154
220
185
156
216
201
197
130
186
360
99
278
196
50
159
294
312
281
316
139
389
193
332
234
22
311
386
341
90
364
342
30
57
32
232
56
375
217
157
283
367
335
279
113
240
358
408
305
310
290
398
357
184
280
288
171
376
359
261
371

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.43
11 0.71
12 -0.29
13 -0.14
2 -0.57
32 0.15
33 0.15
7 0.28
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 14 hydrophobe
1 2 acceptor
1 8 hydrophobe
4 3 4 5 6 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0062341500000149

>  <PUBCHEM_MMFF94_ENERGY>
14.4505

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.327

>  <PUBCHEM_SHAPE_FINGERPRINT>
11287383 113 10881399833461037684
11858739 19 17346323657203887902
13237642 15 9223228550777339878
13549 16 18411698807100766770
13675066 3 18336828709690092378
14123238 8 11169913883285733008
14251731 8 18409731738133767830
14251752 14 17749387015160569966
14573314 32 18408603664820518678
14787075 74 8430304736531627543
15239154 128 16370717153928277620
17834072 8 18410012122009430766
18186145 218 17458338680236419748
18222031 100 14117802431590235040
18785283 64 8357668769872725958
19489759 90 14548741681485209523
200 152 17132113550215738793
20621476 66 18408609132551906173
20645477 70 18272937133168069158
22485316 2 18201718496371427478
23272321 79 9151164359907229690
23402539 116 14836413535979359795
23402655 69 18409730694694078574
23559900 14 18272647987353368272
23590187 130 18334016081510307405
2871803 45 18409453562272565862
32948 21 18410012122204700388
4463277 69 17846227614104892998
49783359 22 10663828468066836660
4990 188 18260265274336968258
5207 123 18129388107723363742
633830 44 18041555940082584766
9996256 80 18412266155923911347

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
12.53
1.58
0.89
2.13
0.16
0.05
-0.58
1.99
-0.19
0.01
-0.39
0.06
0.31

>  <PUBCHEM_SHAPE_SELFOVERLAP>
512.071

>  <PUBCHEM_SHAPE_VOLUME>
173.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
