38866751
  -OEChem-06192423213D

 39 42  0     0  0  0  0  0  0999 V2000
    0.9756    1.3918   -0.0849 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6222   -1.6720    0.3644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6736    1.5856    1.3382 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3797   -3.1256    0.5740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2499    0.5300   -0.5513 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0240    1.8867    1.1203 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6199    1.2553   -0.6318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4615    0.0052   -0.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0586    0.6200   -0.3286 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1632   -0.3761    0.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.1347   -0.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2907    1.2283   -0.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7934   -0.1363    0.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1294    0.3142    0.3133 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5654    1.8914   -0.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1934    2.1463   -0.5473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2960    0.7831    0.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2406   -1.1396   -1.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4515    0.0068    0.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4743    0.3006   -0.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0100   -2.2828   -0.9437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2209   -1.1364    0.8046 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9009   -0.9292   -0.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0001   -2.2812    0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9724   -2.0008    0.3049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5127    1.3951   -1.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1822    2.1347   -0.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1675   -0.9669    0.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3729   -0.0185    1.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2019   -0.5191   -0.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2360    2.6926   -0.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8182    3.1386   -0.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4729   -1.1528   -1.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6321    0.8914    1.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1747    1.0737   -0.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8383   -3.1741   -1.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9915   -1.1354    1.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9560   -1.1752   -0.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5991   -3.1713    0.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  2 10  1  0  0  0  0
  2 25  1  0  0  0  0
  3  6  1  0  0  0  0
  3 17  1  0  0  0  0
  4 25  2  0  0  0  0
  5 12  1  0  0  0  0
  5 17  2  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 18  2  0  0  0  0
  8 19  1  0  0  0  0
  9 10  2  0  0  0  0
  9 15  1  0  0  0  0
  9 20  1  0  0  0  0
 10 13  1  0  0  0  0
 11 13  2  0  0  0  0
 11 16  1  0  0  0  0
 13 28  1  0  0  0  0
 14 17  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 16  2  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 18 21  1  0  0  0  0
 18 33  1  0  0  0  0
 19 22  2  0  0  0  0
 19 34  1  0  0  0  0
 20 23  2  0  0  0  0
 20 35  1  0  0  0  0
 21 24  2  0  0  0  0
 21 36  1  0  0  0  0
 22 24  1  0  0  0  0
 22 37  1  0  0  0  0
 23 25  1  0  0  0  0
 23 38  1  0  0  0  0
 24 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
38866751

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.36
10 0.08
11 0.08
12 0.34
13 -0.15
14 0.46
15 -0.15
16 -0.15
17 0.3
18 -0.15
19 -0.15
2 -0.23
20 -0.18
21 -0.15
22 -0.15
23 -0.14
24 -0.15
25 0.71
28 0.15
3 -0.02
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.57
5 -0.57
6 -0.41
7 0.32
8 -0.14
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 4 acceptor
3 5 6 12 cation
5 3 5 6 12 17 rings
6 2 9 10 20 23 25 rings
6 8 18 19 21 22 24 rings
6 9 10 11 13 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
02510F3F00000001

> <PUBCHEM_MMFF94_ENERGY>
71.5942

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.55

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 12463573989108667791
10066227 112 9583522005835602931
10299344 5 18341898519588924487
10595046 47 18410858788902610708
10693767 8 18114738215006197922
11135609 99 18412823603876592118
11524674 6 16487256599750389319
11646440 116 15770058328541309586
117089 54 17682125718672505971
11991303 11 15068631525758480323
12166972 35 18334579065755687965
12236239 1 18342739589917944408
12616971 3 16415471688211101741
12895837 130 11530747212525157575
13073987 5 18343863312144759320
13533116 47 18410855494941964192
1361 4 18337673143353239663
13668630 136 18412547579022969310
13685833 64 18409449172166837452
13782708 43 18113330899317853405
14178184 131 18057605567860969823
14211702 104 18272377442430330270
14347332 77 18410573963861737845
15142383 8 9079123245895888172
15183329 4 18260824925623877811
15348495 7 14835835248840207527
15352257 5 18411139151672513767
15716309 27 18412547635105489613
17134984 74 17676485060242720674
17780758 139 17489592269135304011
17857418 61 18341896294152280419
19958102 18 18040431122766346791
20028762 73 18340484470385079462
21130935 74 18341611457023415850
21150785 3 17167865287373654724
21267235 1 18343308063246592916
21585483 132 18336245904125207803
22956985 138 17342113511534152350
23035841 295 18201723981366398325
23081809 10 18409457980881589100
23522609 53 18126316192452958345
23559900 14 18337105795569468417
23569943 247 17752198397156684082
2838139 119 8070036549832050927
3004659 81 18261388970503477936
328310 630 9799686013368053179
393628 194 8357996472057560375
397830 11 12750945693913021917
4015057 19 18041007283833734961
4073 2 17968383467250528618
4169191 19 9367350336271336299
439807 62 18412263961031683379
444735 82 11383820589716394634
44880568 143 16660357100151053549
465052 167 18343019978531245028
5104073 3 17632858633301405937
5283156 175 18413109455282285913
531348 171 18262797363964511725
5470011 282 17968096473298871559
5718773 13 18335135341909731546
6009941 240 12535629392845137687
7495541 125 17775281698651639025
96874 4 18413102870680975663
999808 66 18114753741529081827

> <PUBCHEM_SHAPE_MULTIPOLES>
481.05
23.71
2.59
0.93
6.68
1.25
0.02
15.43
-0.68
-1.33
0.11
0.91
-0.05
-1.72

> <PUBCHEM_SHAPE_SELFOVERLAP>
1058.003

> <PUBCHEM_SHAPE_VOLUME>
258.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
