15942750
-OEChem-10171906223D
59 62 0 1 0 0 0 0 0999 V2000
-2.9814 -0.8458 -1.3003 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1493 -3.4265 1.4196 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2495 -1.3902 -1.8101 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3075 -1.1765 0.3007 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0446 -0.2488 -0.2852 N 0 0 0 0 0 0 0 0 0 0 0 0
7.3406 1.4692 0.0830 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4324 0.5240 0.6624 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8694 -0.3449 -0.5007 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5089 -0.2285 2.0075 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0274 -1.5506 -0.0779 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7971 0.7914 0.1065 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7669 -1.7198 1.8380 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6269 1.8185 0.8324 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6137 -2.3356 1.0841 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0298 -0.0234 -0.9903 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7792 1.6657 0.5480 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2310 -0.0122 -1.6747 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9977 1.7028 -0.1351 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3525 -1.1271 -0.6150 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2225 0.8674 -1.2395 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6568 -0.7036 0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8101 -0.6462 -0.9590 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1807 -0.2855 -1.2143 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9093 1.0883 0.3054 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4757 0.1329 -0.5096 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2039 1.5061 1.0112 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0724 2.6340 0.3177 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5751 1.8650 0.7580 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2818 0.2787 -1.1906 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5586 -0.1087 2.5459 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2827 0.2046 2.6536 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9742 -2.2519 -0.9211 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6987 -1.9253 1.3035 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8302 -2.1935 2.8238 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6124 2.4098 -0.0909 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5880 1.6027 1.1050 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0525 2.4533 1.6180 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4853 -0.9178 1.2675 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6052 2.2996 1.4119 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4021 -0.6631 -2.5249 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1742 0.8943 -1.7644 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8818 -1.4073 0.8478 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4423 0.2749 0.4784 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5662 0.0393 -1.7817 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9373 -1.6420 -1.4029 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3126 -1.3040 -1.5993 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0022 0.3698 -2.0777 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6432 1.8332 -0.4566 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1400 1.1153 1.0820 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7357 -0.6107 0.2562 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2853 0.1358 -1.2495 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0742 2.5250 1.3962 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3826 0.8508 1.8748 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7250 2.1318 1.0387 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6793 2.9763 -0.5274 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6492 3.5269 0.7903 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4850 2.8805 1.1593 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8321 1.1900 1.5823 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4118 1.8797 0.0509 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 15 1 0 0 0 0
2 14 2 0 0 0 0
3 19 2 0 0 0 0
4 10 1 0 0 0 0
4 19 1 0 0 0 0
4 38 1 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
6 28 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 13 1 0 0 0 0
8 10 1 0 0 0 0
8 29 1 0 0 0 0
9 12 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 14 1 0 0 0 0
10 32 1 0 0 0 0
11 15 2 0 0 0 0
11 16 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 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
15 17 1 0 0 0 0
16 18 2 0 0 0 0
16 39 1 0 0 0 0
17 20 2 0 0 0 0
17 40 1 0 0 0 0
18 20 1 0 0 0 0
18 27 1 0 0 0 0
19 21 1 0 0 0 0
20 41 1 0 0 0 0
21 22 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
23 25 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
24 26 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
26 52 1 0 0 0 0
26 53 1 0 0 0 0
27 54 1 0 0 0 0
27 55 1 0 0 0 0
27 56 1 0 0 0 0
28 57 1 0 0 0 0
28 58 1 0 0 0 0
28 59 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
15942750
> <PUBCHEM_CONFORMER_RMSD>
1
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
578
126
104
544
238
665
180
209
612
26
368
47
534
268
490
342
54
639
334
183
110
43
590
446
449
246
2
294
53
292
475
220
405
492
101
385
572
550
417
650
655
341
51
225
150
46
212
33
425
244
118
353
300
153
653
117
477
156
297
223
358
115
275
58
491
584
66
169
564
660
95
21
571
181
588
239
176
568
280
32
533
148
587
604
11
235
116
301
389
311
348
662
35
434
13
7
59
161
127
414
62
17
23
234
123
316
162
583
420
40
231
508
460
593
392
542
28
331
458
68
468
140
287
96
170
81
661
514
511
381
395
526
165
39
45
19
271
88
136
456
186
36
254
427
105
172
338
323
4
666
9
80
14
100
439
445
5
269
151
328
387
8
310
70
253
273
545
108
25
383
233
139
90
349
107
248
347
41
629
352
558
91
98
559
119
488
188
204
16
112
159
89
76
617
109
580
409
668
321
71
623
79
497
75
15
296
74
125
519
332
63
557
642
20
31
285
380
147
504
78
522
24
226
141
99
60
512
190
179
135
10
94
410
391
83
247
454
293
256
57
49
489
82
50
194
149
313
386
320
388
129
415
174
65
638
219
224
656
257
315
336
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.36
10 0.36
11 -0.14
12 0.06
14 0.45
15 0.08
16 -0.15
17 -0.15
18 -0.14
19 0.57
2 -0.57
20 -0.15
21 0.06
22 0.27
23 0.27
24 0.27
25 0.27
26 0.27
27 0.14
28 0.27
3 -0.57
38 0.37
39 0.15
4 -0.73
40 0.15
41 0.15
5 -0.81
6 -0.81
7 0.14
8 0.28
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7
> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 cation
1 6 cation
5 1 7 8 11 15 rings
6 11 15 16 17 18 20 rings
6 5 6 23 24 25 26 rings
6 7 8 9 10 12 14 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
28
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3
> <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>
6
> <PUBCHEM_CONFORMER_ID>
00F3445E00000001
> <PUBCHEM_MMFF94_ENERGY>
72.9494
> <PUBCHEM_FEATURE_SELFOVERLAP>
51.173
> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 15719399429840146422
10076449 9 15769769196170959207
10692045 39 17387402454714767603
11135609 201 17823412692311035661
11315181 36 16702303472523356705
11387372 6 10737296740098367273
12035758 1 17095818633377260309
12895837 130 18272369793499524197
13533116 47 18188768315233817498
13540713 5 16590018132502013543
13668630 136 9583518711796140668
13685833 64 10737286844709267316
13690498 29 16701156721441661239
13726171 33 17842846521772398673
13782708 43 9511469896945393172
13911987 19 16917072174505128150
13941219 33 12973598941631390154
14118638 360 14045471025118967076
14251764 18 13118007695069811164
14347332 77 11311784947039609422
14420673 8 7853569128092054125
14556957 393 14979965799697506144
15183329 4 17203615891757268164
15352257 5 10737282438162836524
15461852 350 18131071588900569862
16994733 274 18342172207917015657
17780758 139 13190336876732020534
20554085 129 18260816086411968779
21033648 29 18186810175134379506
21150785 3 15410895189381471564
21298829 104 18342740693403136940
21403212 168 13118270452979842799
21424621 283 18335423400997324001
2297311 6 11743841360914961059
23559900 14 16056296385692559907
2838139 119 18343581828524898620
4073 2 18335704988139218946
474113 269 12252196212191432961
497634 4 15482678969851883936
5104073 3 17821728330026782978
5385378 56 17895192143575576882
54039377 194 8862946104654394008
59755656 520 18187363212287814895
6009941 240 18261111915992165946
636775 72 18411416220081837776
6691757 9 17240201066776056987
9981440 41 18410017636616343147
999808 66 9007054690463689308
> <PUBCHEM_SHAPE_MULTIPOLES>
543.68
21.69
2.52
1.56
36.96
0.55
-0.13
-18.12
2.54
-1.62
-1.11
-1.11
0.61
1.51
> <PUBCHEM_SHAPE_SELFOVERLAP>
1156.545
> <PUBCHEM_SHAPE_VOLUME>
303.3
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$