5387370
-OEChem-10231903183D
50 53 0 1 0 0 0 0 0999 V2000
-3.2566 -0.0403 0.2639 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3445 -0.9131 -1.7132 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3179 2.9192 -1.4909 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0881 -0.6250 -1.8701 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6794 2.6440 0.8972 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5534 1.5682 3.1026 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8064 -0.5475 2.7006 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1603 -0.0291 -0.4949 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1564 -4.3479 0.4147 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6353 -3.7691 1.0497 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3858 3.5000 -0.0305 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0122 1.6988 -1.2349 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2558 0.5359 -1.8808 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1699 1.4694 0.2754 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8411 1.0825 0.9212 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9674 0.2184 -1.1104 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0503 0.5862 2.3153 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1755 -1.3398 -1.1547 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0780 -0.4804 -1.0963 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0796 -2.6342 -0.6418 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1161 -0.9185 -0.5233 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2099 -2.2117 -0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1137 -3.0752 -0.0685 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4815 -2.6481 0.5851 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3577 -0.4345 0.0748 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5734 -1.6537 0.5936 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4144 0.5968 0.0474 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7576 0.2241 -0.0433 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0746 1.9505 0.1120 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7550 1.1989 -0.0693 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0721 2.9253 0.0859 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4124 2.5495 -0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0112 1.8082 -1.6737 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0073 0.7513 -2.9265 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9025 0.6679 0.4336 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1200 1.9082 0.9547 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2964 1.0844 -1.1778 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2625 3.0277 -2.4556 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8882 -0.4154 -2.3815 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0510 3.3661 0.7251 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1358 0.5237 -1.5081 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9388 -3.2990 -0.6898 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6997 1.2614 4.0228 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5065 -1.9639 1.0493 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0299 -4.5409 0.7882 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0644 -0.8158 -0.1178 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0388 2.2715 0.1917 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7953 0.8937 -0.1450 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7991 3.9758 0.1384 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2520 3.0625 -0.0954 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 16 1 0 0 0 0
2 16 1 0 0 0 0
2 18 1 0 0 0 0
3 12 1 0 0 0 0
3 38 1 0 0 0 0
4 13 1 0 0 0 0
4 39 1 0 0 0 0
5 14 1 0 0 0 0
5 40 1 0 0 0 0
6 17 1 0 0 0 0
6 43 1 0 0 0 0
7 17 2 0 0 0 0
8 21 1 0 0 0 0
8 25 1 0 0 0 0
9 23 1 0 0 0 0
9 45 1 0 0 0 0
10 24 2 0 0 0 0
11 32 1 0 0 0 0
11 50 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 33 1 0 0 0 0
13 16 1 0 0 0 0
13 34 1 0 0 0 0
14 15 1 0 0 0 0
14 35 1 0 0 0 0
15 17 1 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
18 19 1 0 0 0 0
18 20 2 0 0 0 0
19 21 2 0 0 0 0
19 41 1 0 0 0 0
20 23 1 0 0 0 0
20 42 1 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
24 26 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
26 44 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
28 30 1 0 0 0 0
28 46 1 0 0 0 0
29 31 2 0 0 0 0
29 47 1 0 0 0 0
30 32 2 0 0 0 0
30 48 1 0 0 0 0
31 32 1 0 0 0 0
31 49 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
5387370
> <PUBCHEM_CONFORMER_RMSD>
1
> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
414
57
282
31
276
324
80
362
104
271
330
213
508
138
417
3
4
281
411
355
68
280
188
340
194
224
376
91
419
517
554
74
178
504
22
39
347
257
125
6
339
164
146
317
261
33
21
353
298
186
149
174
499
255
445
562
1
64
217
286
193
5
17
38
86
536
545
291
235
477
169
46
9
101
129
152
433
216
232
8
308
266
117
165
358
512
332
23
19
37
202
366
18
29
15
360
230
16
524
58
62
181
234
48
180
420
119
88
90
53
106
84
464
11
334
63
65
264
12
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
45
1 -0.56
10 -0.57
11 -0.53
12 0.28
13 0.28
14 0.28
15 0.34
16 0.56
17 0.66
18 0.08
19 -0.15
2 -0.36
20 -0.15
21 0.08
22 0.09
23 0.08
24 0.47
25 0.05
26 -0.14
27 0.03
28 -0.15
29 -0.15
3 -0.68
30 -0.15
31 -0.15
32 0.08
38 0.4
39 0.4
4 -0.68
40 0.4
41 0.15
42 0.15
43 0.5
44 0.15
45 0.45
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.68
50 0.45
6 -0.65
7 -0.57
8 -0.16
9 -0.53
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2
> <PUBCHEM_PHARMACOPHORE_FEATURES>
19
1 1 acceptor
1 10 acceptor
1 11 donor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 donor
3 6 7 17 anion
6 1 12 13 14 15 16 rings
6 18 19 20 21 22 23 rings
6 27 28 29 30 31 32 rings
6 8 21 22 24 25 26 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
32
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5
> <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>
21
> <PUBCHEM_CONFORMER_ID>
0052346A00000002
> <PUBCHEM_MMFF94_ENERGY>
102.7728
> <PUBCHEM_FEATURE_SELFOVERLAP>
96.596
> <PUBCHEM_SHAPE_FINGERPRINT>
10670039 82 16702302330025204217
10794284 68 15217572543800208842
11007060 377 18339920549309223378
11049842 53 16270243626927549023
11112241 14 18113898226470593123
11135609 201 18343025527307426507
11410812 94 15195019215499490840
11621639 183 16733530616707928260
12390115 104 18337960111893542606
12422481 6 17385720314247079950
13540713 5 18265588001580159462
13631057 29 18199455727660253023
13782708 43 10809882113330230884
13885169 86 18335702792925738284
14114211 68 15050623574595964059
14251764 75 18411698772772592524
14790565 3 18335977649431491004
15131766 46 18272929380884339025
15163728 17 17417824940885958182
15183329 4 17917996092477585540
15274700 21 18197500838772138523
17913733 40 18334301950333669802
21033648 144 18261103054984316431
21033648 29 16806161039513687821
21033650 10 15051740771928978147
21133410 62 18412549812348370217
21756936 100 17988652938112305146
22122407 14 18122345679723122001
23536364 44 11815628457838733803
23559900 14 16734964319535354239
23845131 108 18187079559456983610
249057 25 17916853643444631126
2748736 6 18340477950629635344
283562 15 18047178936926509926
3552219 110 17987237910546485775
3610482 184 16415214346692011801
38570 142 18272665532115177334
469060 322 18189625019797026627
484985 159 12829486000350899379
5104073 3 17968363646425305354
56638632 10 18267592483959268561
57724786 102 18128264380626555627
5937810 71 18051143772716571500
6034566 193 18411139172814592710
6036956 94 18268996397305624025
636775 72 18052809541258958584
6712543 237 14924210630400598648
7970288 3 9367342656553696428
> <PUBCHEM_SHAPE_MULTIPOLES>
593.98
16.7
4.33
1.85
11.51
2.05
-1.07
-19.84
-1.21
3.62
-0.56
-4.57
-0.44
-1.15
> <PUBCHEM_SHAPE_SELFOVERLAP>
1311.732
> <PUBCHEM_SHAPE_VOLUME>
314.4
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$