14282765
  -OEChem-03232321123D

 94 97  0     1  0  0  0  0  0999 V2000
    0.4966   -1.6010   -0.7160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0327    1.0916   -0.5907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1750    1.3973    2.8788 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3747   -1.6271    2.9423 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7136   -4.1337    1.9207 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2627   -2.2170    0.6355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7629    0.4510   -1.1611 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3865    3.1774    0.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2693    2.0203    0.8018 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7281    2.5461   -0.7563 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1521    1.5327   -1.7718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8307    1.1778   -0.3502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3954   -0.3752   -2.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0363   -0.4473   -0.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7499   -1.7838   -1.8128 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4166    1.1069    1.7065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4509    2.5203    1.6598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4520   -2.5019   -1.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2802    4.1530   -0.6449 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2977    4.0283    1.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5929    3.5621   -1.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1437   -0.1569    1.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5507   -2.5447   -2.8708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7885   -3.5910   -0.3039 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3317   -3.1517   -2.4877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0431    1.3949    2.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8965    2.9507   -1.9241 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9063   -1.0912    1.9750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9711   -2.0701   -2.9144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1780    1.3068    3.7795 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4001    2.8361   -3.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3156   -1.3909    1.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0078   -2.5053   -2.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7845    0.1440    4.5125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7168    2.4309    4.6685 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7215    2.2090   -3.5112 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6369    3.3675   -4.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8637   -2.6343    1.9381 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0932   -0.4288    0.9790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4147   -1.9861   -2.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8094   -3.5867   -1.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1895   -2.9159    1.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4190   -0.7102    0.6493 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9672   -1.9538    0.9637 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4029    2.0025   -0.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4095    2.0811   -2.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9775    1.0340   -2.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2759    0.1372   -2.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6925   -0.4575   -3.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3925   -1.6585   -0.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2460    2.9340    1.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1524    3.3468    2.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0281    4.6350   -0.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6924    4.9614   -1.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8131    3.6482   -1.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4116    4.4039    2.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0670    3.4584    1.7984 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7849    4.9170    0.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8544    4.4079   -0.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0369    3.9930   -2.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5299   -3.6241   -2.6892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1072   -2.4114   -3.8657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4036   -4.3873   -0.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3204   -3.1674    0.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1267   -4.0430    0.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6041   -2.4100   -3.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2255   -3.9581   -2.9735 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2770   -3.5719   -2.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4253    0.5551    1.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5026    2.5669   -1.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1670   -1.2768   -3.6344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0485   -0.3121    5.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6438    0.4732    5.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1322   -0.6309    3.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8809    3.0090    4.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5500    3.1087    4.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3617    2.0304    5.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5761    1.3429   -4.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3653    2.9318   -4.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2491    1.8660   -2.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9057    4.4119   -4.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5526    3.2873   -4.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8826    2.7924   -5.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2590   -3.3887    2.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7123    0.5583    0.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5073   -1.2071   -3.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7266   -1.5552   -1.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1037   -2.7954   -2.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1951   -3.2508   -0.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3635   -4.4848   -1.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7715   -3.8773   -0.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0155    0.0510    0.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0319   -4.6689    2.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6427   -1.4372    0.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 18  1  0  0  0  0
  2 12  2  0  0  0  0
  3 16  2  0  0  0  0
  4 28  2  0  0  0  0
  5 42  1  0  0  0  0
  5 93  1  0  0  0  0
  6 44  1  0  0  0  0
  6 94  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 12  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 10 45  1  0  0  0  0
 11 46  1  0  0  0  0
 11 47  1  0  0  0  0
 13 15  1  0  0  0  0
 13 48  1  0  0  0  0
 13 49  1  0  0  0  0
 14 22  2  0  0  0  0
 15 18  1  0  0  0  0
 15 23  1  0  0  0  0
 15 50  1  0  0  0  0
 16 22  1  0  0  0  0
 17 26  1  0  0  0  0
 17 51  1  0  0  0  0
 17 52  1  0  0  0  0
 18 24  1  0  0  0  0
 18 25  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 21 27  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 22 28  1  0  0  0  0
 23 29  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 25 68  1  0  0  0  0
 26 30  2  0  0  0  0
 26 69  1  0  0  0  0
 27 31  2  0  0  0  0
 27 70  1  0  0  0  0
 28 32  1  0  0  0  0
 29 33  2  0  0  0  0
 29 71  1  0  0  0  0
 30 34  1  0  0  0  0
 30 35  1  0  0  0  0
 31 36  1  0  0  0  0
 31 37  1  0  0  0  0
 32 38  2  0  0  0  0
 32 39  1  0  0  0  0
 33 40  1  0  0  0  0
 33 41  1  0  0  0  0
 34 72  1  0  0  0  0
 34 73  1  0  0  0  0
 34 74  1  0  0  0  0
 35 75  1  0  0  0  0
 35 76  1  0  0  0  0
 35 77  1  0  0  0  0
 36 78  1  0  0  0  0
 36 79  1  0  0  0  0
 36 80  1  0  0  0  0
 37 81  1  0  0  0  0
 37 82  1  0  0  0  0
 37 83  1  0  0  0  0
 38 42  1  0  0  0  0
 38 84  1  0  0  0  0
 39 43  2  0  0  0  0
 39 85  1  0  0  0  0
 40 86  1  0  0  0  0
 40 87  1  0  0  0  0
 40 88  1  0  0  0  0
 41 89  1  0  0  0  0
 41 90  1  0  0  0  0
 41 91  1  0  0  0  0
 42 44  2  0  0  0  0
 43 44  1  0  0  0  0
 43 92  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14282765

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
43
1 -0.36
12 0.45
14 -0.06
16 0.49
17 0.14
18 0.28
2 -0.57
21 0.14
22 0.03
23 0.14
26 -0.29
27 -0.29
28 0.47
29 -0.29
3 -0.57
30 -0.28
31 -0.28
32 0.09
33 -0.28
34 0.14
35 0.14
36 0.14
37 0.14
38 -0.15
39 -0.15
4 -0.57
40 0.14
41 0.14
42 0.08
43 -0.15
44 0.08
5 -0.53
6 -0.53
69 0.15
7 0.2
70 0.15
71 0.15
84 0.15
85 0.15
9 0.12
92 0.15
93 0.45
94 0.45

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
15
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 donor
3 18 24 25 hydrophobe
3 30 34 35 hydrophobe
3 31 36 37 hydrophobe
3 33 40 41 hydrophobe
3 8 19 20 hydrophobe
6 1 7 13 14 15 18 rings
6 32 38 39 42 43 44 rings
6 7 8 9 10 11 12 rings
6 7 9 12 14 16 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
44

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
12

> <PUBCHEM_CONFORMER_ID>
00D9F00D00000003

> <PUBCHEM_MMFF94_ENERGY>
147.1249

> <PUBCHEM_FEATURE_SELFOVERLAP>
77.563

> <PUBCHEM_SHAPE_FINGERPRINT>
11763715 3 18413386519238179280
12058002 1 17113563423098445704
12156800 1 17417550084474871203
12160290 23 17125874818176769227
12788726 201 17773600609918149775
14068700 675 17916848215080703387
14856354 85 16668827484492262698
14955137 171 18127388241922460111
15324884 4 17331138099811490677
15815584 197 16889834011136090969
21716022 299 18195509614175421092
23419403 2 16950295013127928497
3552219 110 18129648807637172370
469060 322 18116975716113865418
59444896 2 18269856322602661899

> <PUBCHEM_SHAPE_MULTIPOLES>
870.28
9.16
6.08
5.32
0.16
0.15
1.11
-7.85
-2.74
0.93
-0.3
-0.73
2.35
-10.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
1851.871

> <PUBCHEM_SHAPE_VOLUME>
482.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$