6476139
  -OEChem-06042102463D

 46 47  0     1  0  0  0  0  0999 V2000
   -0.8150    1.6510   -0.0238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2603   -0.4826    1.5189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9992    3.3264   -0.7914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1506    1.9603    0.3061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2965   -2.5794   -1.1613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1524   -3.0062    0.9416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1512    0.9266    2.0672 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7510   -1.6653    1.0670 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062   -0.3864   -1.2824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7093   -0.7452    0.2342 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1795    1.2877    0.1875 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2669   -0.2399    0.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5938   -0.1002   -0.8429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0457    1.9058   -0.9126 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5009    1.4301   -0.8498 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7567   -2.2375    0.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0710    1.1681    0.8914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2865   -3.9816   -1.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3713    0.9843    0.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4171    0.5036    0.8950 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7554    0.2670    0.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6257   -0.5949    0.9726 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1174    0.9122   -0.8461 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8930   -0.8178    0.4336 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3844    0.6894   -1.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2720   -0.1756   -0.7453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4871    1.6873    1.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7685   -0.6075   -0.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7033   -0.6754    0.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6394   -0.3887   -0.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3148   -0.4580   -1.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6147    1.6567   -1.8905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0519    1.8281   -1.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6450   -0.8231    2.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5480    3.6987   -1.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7353    1.5764    1.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8992   -4.1187   -2.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3029   -4.3844   -1.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6305   -4.5064   -0.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4106    1.2304   -0.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079    0.2485    1.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3381   -1.1007    1.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4682    1.6097   -1.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6692    1.1994   -2.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5786   -1.7006    0.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5916    0.1396   -2.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 17  1  0  0  0  0
  2 10  1  0  0  0  0
  2 34  1  0  0  0  0
  3 14  1  0  0  0  0
  3 35  1  0  0  0  0
  4 15  1  0  0  0  0
  4 36  1  0  0  0  0
  5 16  1  0  0  0  0
  5 18  1  0  0  0  0
  6 16  2  0  0  0  0
  7 17  2  0  0  0  0
  8 24  1  0  0  0  0
  8 45  1  0  0  0  0
  9 26  1  0  0  0  0
  9 46  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 15  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 15  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 17 19  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 20  2  0  0  0  0
 19 40  1  0  0  0  0
 20 21  1  0  0  0  0
 20 41  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 42  1  0  0  0  0
 23 25  2  0  0  0  0
 23 43  1  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
 25 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6476139

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.43
10 0.34
11 0.28
14 0.28
15 0.28
16 0.66
17 0.71
18 0.28
19 -0.14
2 -0.68
20 -0.18
21 0.03
22 -0.15
23 -0.15
24 0.08
25 -0.15
26 0.08
3 -0.68
34 0.4
35 0.4
36 0.4
4 -0.68
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.45
46 0.45
5 -0.43
6 -0.57
7 -0.57
8 -0.53
9 -0.53

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 6 acceptor
1 7 acceptor
1 8 donor
1 9 donor
6 10 11 12 13 14 15 rings
6 21 22 23 24 25 26 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
10

> <PUBCHEM_CONFORMER_ID>
0062D16B00000002

> <PUBCHEM_MMFF94_ENERGY>
70.6311

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.929

> <PUBCHEM_SHAPE_FINGERPRINT>
10291535 26 8214149555768861711
10595046 47 18113341933806547620
10803635 8 18411133615237655461
11135609 149 15214400242347885026
11135609 99 18198336270542197758
11315181 36 16988840575014554481
11524674 6 17561081402133497351
117089 54 17684098254948256523
11796584 16 18343582919815661922
11809386 21 18334850636595459555
12643181 29 18343579625401880534
13690498 29 18335138738954127461
14251751 18 18341327872938057922
14251757 5 18262804089387587634
15183329 4 18040434369898285436
15250474 111 18114167615167305290
15537594 2 18335141998576336363
16120349 21 18271813492841675235
16990350 14 16685701616060896048
16992828 155 16952246500170682101
17780758 139 17632585971665846291
17844677 252 18413107273249541392
18927931 339 18409451401339396799
20281389 69 11025799808429222812
21307412 95 18270387426133726615
220451 1 18261116236355011400
22393880 68 18408037425233462840
23198884 109 16805606949360535216
23402539 116 17458346321199802924
23559900 14 18339912805378545032
249057 3 18408039594124031773
25122255 55 18130797724574538230
3004659 81 18114460072907556776
314173 85 16774078453824721664
338550 245 18408603648195135030
3610482 184 17676785200967626492
397830 11 17916006023775756192
44062 13 18412259558073059063
445580 160 18272093786148095678
484985 159 18060427932467182099
497634 4 16153429463256501635
508706 21 18201439207174946919
531348 171 18261108513428611882
559249 180 18409161087419996707
59755656 520 15719399403659367137
6437827 68 18411696548264941366
8863177 126 18058727039302030122

> <PUBCHEM_SHAPE_MULTIPOLES>
482.24
17.4
3.16
1.41
27.43
2.38
-0.1
5.4
3.22
-6.59
1.02
0.36
0.21
-0.59

> <PUBCHEM_SHAPE_SELFOVERLAP>
1020.105

> <PUBCHEM_SHAPE_VOLUME>
267.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
