439415
-OEChem-09232116183D
47 49 0 1 0 0 0 0 0999 V2000
2.5641 -0.2586 1.3642 S 0 3 2 0 0 0 0 0 0 0 0 0
-0.1752 -1.6387 0.9991 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0307 -4.3866 -0.3064 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7699 -3.0910 -1.8763 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1573 -0.6589 0.1380 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9798 0.6236 0.0293 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4471 1.0618 0.2682 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4295 3.2954 0.2253 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8256 3.2491 -1.7653 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7903 3.6579 0.0745 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9634 -2.2830 0.3821 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4171 -3.0986 -0.7856 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8190 -2.3135 -1.1778 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3383 -1.8681 0.1808 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9460 -1.2056 -0.0549 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0822 0.3198 0.5721 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7156 0.6341 0.1800 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5244 -0.6117 0.0469 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3044 -1.6602 2.2326 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8408 1.5461 -0.3022 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8600 1.4125 0.1120 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1204 2.0699 -0.9583 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6845 2.7925 0.1376 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4040 2.4118 0.2843 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3950 -2.9555 1.1271 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1186 -3.2453 -1.6118 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5433 -1.4543 -1.8001 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9465 -2.6407 0.6680 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4808 -0.4894 -0.7377 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7843 -1.6758 -0.5791 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8412 -4.8504 -0.0348 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7772 0.5894 1.3755 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5490 -0.4862 -0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9675 -3.8777 -1.3401 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1308 -1.5056 -0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0346 -1.2753 2.9502 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8104 -2.3399 1.5425 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5346 -2.1924 2.7956 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3904 2.3411 0.3071 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1092 1.3052 -1.0840 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5575 1.2961 -1.5982 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8592 2.3285 -0.1920 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5865 2.8489 0.3532 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6928 3.6171 -2.1541 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4439 3.9845 -1.1719 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7278 3.2851 0.0101 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6370 4.6570 0.0957 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
1 19 1 0 0 0 0
2 11 1 0 0 0 0
2 14 1 0 0 0 0
3 12 1 0 0 0 0
3 31 1 0 0 0 0
4 13 1 0 0 0 0
4 34 1 0 0 0 0
5 14 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
6 18 2 0 0 0 0
6 21 1 0 0 0 0
7 17 2 0 0 0 0
7 24 1 0 0 0 0
8 23 1 0 0 0 0
8 24 2 0 0 0 0
9 22 1 0 0 0 0
9 44 1 0 0 0 0
9 45 1 0 0 0 0
10 23 1 0 0 0 0
10 46 1 0 0 0 0
10 47 1 0 0 0 0
11 12 1 0 0 0 0
11 15 1 0 0 0 0
11 25 1 0 0 0 0
12 13 1 0 0 0 0
12 26 1 0 0 0 0
13 14 1 0 0 0 0
13 27 1 0 0 0 0
14 28 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
16 20 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
17 21 1 0 0 0 0
18 35 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
20 22 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
21 23 2 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
24 43 1 0 0 0 0
M CHG 1 1 1
M END
> <PUBCHEM_COMPOUND_CID>
439415
> <PUBCHEM_CONFORMER_RMSD>
0.8
> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
59
31
70
48
60
44
38
13
73
37
10
65
62
78
29
40
35
18
68
82
61
57
75
86
24
45
52
50
87
85
25
42
6
39
79
74
43
26
47
14
56
49
64
5
83
46
90
53
34
7
63
9
17
36
1
67
58
30
2
54
71
23
69
66
92
33
41
19
89
88
72
32
20
51
28
76
77
55
21
15
4
84
27
91
22
8
81
11
16
12
80
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7
> <PUBCHEM_PHARMACOPHORE_FEATURES>
15
1 10 cation
1 10 donor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 9 cation
1 9 donor
3 5 6 18 cation
3 5 7 17 cation
3 7 8 24 cation
5 2 11 12 13 14 rings
5 5 6 17 18 21 rings
6 7 8 17 21 23 24 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
24
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4
> <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>
0006B47700000003
> <PUBCHEM_MMFF94_ENERGY>
47.3382
> <PUBCHEM_FEATURE_SELFOVERLAP>
76.74
> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17474671032409993774
10616163 171 18337951190618637000
10670039 82 18409733993392784884
10759866 29 18260265265915618136
10871710 139 18266462203142994686
10906281 52 18411143507438764929
12173636 292 18341320163197506820
12553582 1 17979346791937952114
12788726 201 18268419312323687334
13140716 1 18268700792180785075
13583140 156 17242720996781115827
138480 1 17475235695727564994
14117953 113 17975687299724844596
14251757 17 17843428231772885374
14251757 5 18124042479588625260
14787075 74 18041839648658898955
14790565 3 18341059570516086409
17492 54 18337659940734054567
20101258 96 17472432413840221938
20642791 35 17691118657580035123
20715895 44 17684914818303719221
21033648 29 17698407024520106346
22149856 69 17842836617678034289
22907989 373 18266163097272799805
23366157 5 17974852765803415835
23558518 356 17834674899255204265
23559900 14 17982162319051700872
2748010 2 18054788382498375795
44154327 71 18410569574436355170
5939293 188 17544755629760902762
6034566 193 18267325203876124425
6287921 2 18055074250672397980
7288768 16 17096652196282178216
7364860 26 17408791130029817891
7808743 9 18339926025709231896
9709674 26 17765146177703077755
9981440 41 18408885114043562114
> <PUBCHEM_SHAPE_MULTIPOLES>
450.26
8.01
5.22
1.34
6.72
0.33
-0.03
-8.18
0.96
-0.95
1.71
1.51
0.54
-2.75
> <PUBCHEM_SHAPE_SELFOVERLAP>
932.367
> <PUBCHEM_SHAPE_VOLUME>
260.5
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$