6454902
-OEChem-03112020413D
45 46 0 1 0 0 0 0 0999 V2000
2.2339 -0.8594 0.0169 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3046 1.0409 -0.2863 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3815 0.5607 0.0449 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4601 -2.5565 0.3827 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0773 2.7482 -0.5935 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8088 2.3699 0.2797 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5321 -0.0966 1.5320 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1842 -1.8873 -0.3153 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8439 0.8353 0.5976 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9159 2.7279 -0.2443 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0328 -3.4362 -0.4949 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8684 -0.2249 0.2122 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8633 -1.3158 -0.1909 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5557 1.5569 0.0309 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0251 1.3517 -0.3364 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7064 0.3799 -0.4542 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5139 -0.0283 0.1047 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2722 -0.9701 0.2911 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5708 -1.1092 -0.4349 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6546 0.4586 -0.0959 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4785 -0.4895 -0.3581 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5506 1.4492 0.2737 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9578 -2.5055 0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7794 -0.1570 1.3051 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8728 -1.4460 -1.2801 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4499 1.6988 1.1134 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1566 1.4595 -1.4204 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6591 0.3709 -1.5517 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5406 -0.1975 -0.2386 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3634 -1.1137 1.3748 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5623 -1.0958 -1.5329 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8840 0.5043 -1.1672 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5207 -0.5109 -1.4539 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1063 -1.4529 0.0061 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4482 1.5645 1.3590 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9008 -2.5905 1.1278 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9670 -2.7784 -0.2848 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4415 -2.4487 1.3490 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1371 2.8400 -0.3624 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4537 3.2273 -0.0114 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1024 0.6243 1.8491 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9065 -2.7843 -0.0618 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6619 0.7945 1.5520 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3356 2.6018 -1.1115 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0966 -3.3939 -1.4643 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 12 1 0 0 0 0
2 22 1 0 0 0 0
3 16 1 0 0 0 0
3 21 1 0 0 0 0
4 13 1 0 0 0 0
4 38 1 0 0 0 0
5 14 1 0 0 0 0
5 39 1 0 0 0 0
6 15 1 0 0 0 0
6 40 1 0 0 0 0
7 17 1 0 0 0 0
7 41 1 0 0 0 0
8 18 1 0 0 0 0
8 42 1 0 0 0 0
9 20 1 0 0 0 0
9 43 1 0 0 0 0
10 22 1 0 0 0 0
10 44 1 0 0 0 0
11 23 1 0 0 0 0
11 45 1 0 0 0 0
12 13 1 0 0 0 0
12 21 1 0 0 0 0
12 24 1 0 0 0 0
13 18 1 0 0 0 0
13 25 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 26 1 0 0 0 0
15 17 1 0 0 0 0
15 27 1 0 0 0 0
16 28 1 0 0 0 0
17 19 1 0 0 0 0
17 29 1 0 0 0 0
18 20 1 0 0 0 0
18 30 1 0 0 0 0
19 23 1 0 0 0 0
19 31 1 0 0 0 0
20 22 1 0 0 0 0
20 32 1 0 0 0 0
21 33 1 0 0 0 0
21 34 1 0 0 0 0
22 35 1 0 0 0 0
23 36 1 0 0 0 0
23 37 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
6454902
> <PUBCHEM_CONFORMER_RMSD>
0.8
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
51
50
56
66
36
14
37
5
48
39
68
7
54
10
58
45
38
3
20
41
34
32
47
62
21
23
15
64
67
59
8
33
43
19
69
30
25
60
4
11
9
61
2
44
29
63
18
28
40
31
42
65
49
53
12
22
52
17
55
46
6
13
24
57
27
35
26
16
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.56
10 -0.68
11 -0.68
12 0.28
13 0.28
14 0.28
15 0.28
16 0.56
17 0.28
18 0.28
19 0.28
2 -0.56
20 0.28
21 0.28
22 0.56
23 0.28
3 -0.56
38 0.4
39 0.4
4 -0.68
40 0.4
41 0.4
42 0.4
43 0.4
44 0.4
45 0.4
5 -0.68
6 -0.68
7 -0.68
8 -0.68
9 -0.68
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.4
> <PUBCHEM_PHARMACOPHORE_FEATURES>
21
1 1 acceptor
1 10 acceptor
1 10 donor
1 11 acceptor
1 11 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 7 donor
1 8 acceptor
1 8 donor
1 9 acceptor
1 9 donor
6 1 14 15 16 17 19 rings
6 2 12 13 18 20 22 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
23
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1
> <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>
00627E7600000001
> <PUBCHEM_MMFF94_ENERGY>
61.8453
> <PUBCHEM_FEATURE_SELFOVERLAP>
106.723
> <PUBCHEM_SHAPE_FINGERPRINT>
10595046 47 18341332275158288285
10616163 171 18267026243913166286
11405975 8 18340489958766857595
12107183 9 17908146477645979601
13073987 5 18412548730095485395
13167823 11 18411980252134240015
13533116 47 18343864394486489083
13583140 156 17846486071576267520
13675066 3 18130783447454061636
14341114 176 18411144627660636741
14866123 147 16972806113784732466
15196674 1 18411139138824060959
15250474 111 18270952552897237703
15256400 18 18338517439302009717
15442244 35 18339082579620186684
17349148 13 17703230615862830429
17492 89 18411140233830432935
17844677 252 18340214002891856217
1813 80 16950287286423468564
20645477 56 18334859411614201373
20645477 70 18408321090590961158
21065198 57 18410576162784272861
21065199 12 18409731772187531409
21421861 104 17823971243874379282
21859007 373 17605538969497466205
23402539 116 18411695513615049605
23559900 14 18412825772418033058
239999 70 18202291295022754998
245318 6 16738345653014792468
3004659 81 18334859394502923346
3421961 26 18339641119259678726
3545911 37 18411422821129397980
4073 2 18187653543127997779
4214541 1 18410293605776691765
5104073 3 18409733954315794163
542803 24 17561370590591850593
543358 83 18411143502563704642
67856867 119 18264205996688206044
77779 3 18410576180022229213
8272917 22 18411985762983300430
9709674 26 18408610279039051451
9981440 41 17396988327898946569
9995097 60 18339922623562188631
> <PUBCHEM_SHAPE_MULTIPOLES>
408.77
12.96
3.06
0.75
6
0.7
0.11
-0.5
1.38
-1.57
-0.31
-0.38
0
0.08
> <PUBCHEM_SHAPE_SELFOVERLAP>
835.713
> <PUBCHEM_SHAPE_VOLUME>
231
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$