1132
-OEChem-03112023053D
45 46 0 1 0 0 0 0 0999 V2000
1.0184 2.6484 -1.6640 S 0 0 0 0 0 0 0 0 0 0 0 0
3.9833 -0.7417 -0.2967 P 0 0 2 0 0 0 0 0 0 0 0 0
1.5454 -2.2074 0.4532 P 0 0 0 0 0 0 0 0 0 0 0 0
3.2588 0.7045 -0.2512 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0639 -1.6865 0.6391 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3282 -0.5469 0.5812 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2181 -1.2843 -1.6767 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6390 -3.1786 -0.8353 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3560 -3.2335 1.6874 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5170 -1.1189 0.3626 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1705 2.2774 -0.5000 N 0 3 0 0 0 0 0 0 0 0 0 0
-3.9715 -1.3234 0.6263 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5794 -1.5364 -1.3291 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2763 0.7933 1.6514 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2468 2.3406 0.5194 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0010 2.5401 0.0358 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5828 2.0716 -0.2841 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3007 2.6702 0.7941 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6762 2.4197 -1.7108 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9837 1.3202 0.9953 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8867 0.5985 -0.2950 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7222 2.1892 1.9025 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6963 -0.0026 0.6329 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3467 -0.2090 -1.2625 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3887 -2.0203 -0.3678 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6695 -3.4842 -0.4082 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8934 2.5903 0.6252 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1506 2.5475 -1.0954 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1201 3.1407 1.7673 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9763 3.3387 0.2450 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2611 2.4121 -2.6206 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3474 0.6593 1.5925 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9239 1.4680 1.5364 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2504 1.2431 2.0475 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1131 2.1862 2.6106 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3766 3.0172 2.1916 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7168 0.1458 -2.0660 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5831 1.7281 1.4124 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8416 0.2948 2.3290 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0646 -3.7645 -1.3893 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7477 -4.0448 -0.2256 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4037 -3.7701 0.3514 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1062 -0.1160 0.1675 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8136 -3.5613 -1.2020 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4712 -3.6258 1.8470 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 19 1 0 0 0 0
2 4 1 0 0 0 0
2 5 1 0 0 0 0
2 6 1 0 0 0 0
2 7 2 0 0 0 0
3 5 1 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
3 10 2 0 0 0 0
4 20 1 0 0 0 0
6 43 1 0 0 0 0
8 44 1 0 0 0 0
9 45 1 0 0 0 0
11 15 1 0 0 0 0
11 17 1 0 0 0 0
11 19 2 0 0 0 0
12 23 2 0 0 0 0
12 25 1 0 0 0 0
13 24 1 0 0 0 0
13 25 2 0 0 0 0
14 23 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 16 2 0 0 0 0
15 22 1 0 0 0 0
16 18 1 0 0 0 0
17 21 1 0 0 0 0
17 27 1 0 0 0 0
17 28 1 0 0 0 0
18 20 1 0 0 0 0
18 29 1 0 0 0 0
18 30 1 0 0 0 0
19 31 1 0 0 0 0
20 32 1 0 0 0 0
20 33 1 0 0 0 0
21 23 1 0 0 0 0
21 24 2 0 0 0 0
22 34 1 0 0 0 0
22 35 1 0 0 0 0
22 36 1 0 0 0 0
24 37 1 0 0 0 0
25 26 1 0 0 0 0
26 40 1 0 0 0 0
26 41 1 0 0 0 0
26 42 1 0 0 0 0
M CHG 1 11 1
M END
> <PUBCHEM_COMPOUND_CID>
1132
> <PUBCHEM_CONFORMER_RMSD>
1
> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
111
420
886
401
82
581
107
466
10
811
839
333
749
144
37
833
339
80
195
137
847
700
829
204
684
430
309
547
637
307
722
85
243
410
486
761
780
635
91
776
191
149
23
93
44
862
851
813
751
193
83
679
69
34
250
601
56
718
719
804
14
320
737
22
821
114
35
3
254
723
571
203
300
125
648
887
555
301
4
179
850
324
800
884
527
86
36
742
495
236
255
48
686
29
40
359
783
77
714
113
656
216
279
15
1
99
448
7
827
734
6
856
96
100
867
121
304
115
43
592
793
312
814
782
155
625
875
122
33
262
381
13
487
285
75
159
166
354
812
235
739
146
17
414
67
30
47
274
20
5
692
221
291
689
164
594
802
134
407
140
280
232
584
441
671
363
116
241
139
649
370
87
175
791
237
109
27
234
181
247
117
779
31
645
209
470
647
362
297
823
641
147
246
612
18
369
256
432
58
101
622
386
652
271
765
282
153
98
97
24
583
9
72
655
314
233
668
265
553
337
540
388
757
130
794
223
691
365
364
627
313
273
214
447
249
452
11
577
397
28
141
508
286
889
66
712
128
640
390
490
493
550
845
620
8
573
526
402
340
54
399
409
626
467
391
211
119
551
25
787
743
64
106
375
55
367
207
341
124
427
662
143
750
617
275
269
208
196
202
224
306
451
336
257
596
366
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.08
10 -0.7
11 -0.18
12 -0.62
13 -0.62
14 -0.9
15 0.15
16 -0.14
17 0.66
18 0.18
19 0.22
2 1.51
20 0.28
21 -0.14
22 0.18
23 0.41
24 0.16
25 0.48
26 0.14
3 1.51
31 0.15
37 0.15
38 0.4
39 0.4
4 -0.55
43 0.5
44 0.5
45 0.5
5 -0.54
6 -0.77
7 -0.7
8 -0.77
9 -0.77
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8
> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 10 acceptor
1 14 donor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
3 12 13 25 cation
3 12 14 23 cation
4 3 8 9 10 anion
5 1 11 15 16 19 rings
6 12 13 21 23 24 25 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
26
> <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>
3
> <PUBCHEM_CONFORMER_ID>
0000046C00000002
> <PUBCHEM_MMFF94_ENERGY>
3.9446
> <PUBCHEM_FEATURE_SELFOVERLAP>
56.003
> <PUBCHEM_SHAPE_FINGERPRINT>
11513181 2 17987244519789147878
12054548 360 18265045843245802424
12156800 1 14182032378584568431
12553582 1 18339355262677321719
12596599 1 18059029352990653411
12892183 10 17701257173054276689
13122387 1 16538194412863128994
13140716 1 18342175613150568521
13533116 47 18056757848642142765
13583140 156 17702368736344844337
14251757 5 17402907622056980534
1813 80 17894629300880488221
20291156 8 18411418418698209852
20764821 26 17898865809096917722
20775530 9 18339355395958802327
20905425 154 18341614883737314181
21673915 165 18269269239075211912
392239 28 18200859730835866136
463206 1 18337678615082877177
469060 322 17968394350460396392
6287921 2 18270124641931293935
7097593 13 18129383868300888089
> <PUBCHEM_SHAPE_MULTIPOLES>
485.61
8.26
4.55
1.59
1.3
1.53
0.04
4.91
-0.56
0.13
0.15
-0.03
-0.51
-0.36
> <PUBCHEM_SHAPE_SELFOVERLAP>
969.924
> <PUBCHEM_SHAPE_VOLUME>
290.6
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$