18223318
-OEChem-12262200333D
56 57 0 1 0 0 0 0 0999 V2000
0.5808 0.0914 -1.1025 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5985 -0.7391 2.1806 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0698 -1.2477 -0.5470 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6627 0.8599 -1.1131 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8187 -1.8154 0.1436 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5499 -0.6622 -0.1144 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1032 -2.0203 2.6115 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6016 -2.0606 -0.0696 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6525 -3.0940 -1.1891 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6160 -2.8117 -1.9904 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6217 -2.4088 -0.9226 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2173 -0.7586 -0.4855 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3079 -1.2305 1.3013 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3745 0.4803 -0.4161 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3201 1.5679 0.6847 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8097 -1.2120 1.4352 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0017 2.3661 0.5897 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3312 0.2150 1.6034 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5323 0.9888 2.0902 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8088 0.0698 -0.7248 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4277 0.9591 0.2920 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9335 3.5470 1.5487 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3400 1.6992 -0.1716 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6043 0.9056 -0.4556 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4288 2.3860 -1.3824 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6929 1.5923 -1.6665 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6051 2.3326 -2.1298 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0577 -2.4253 0.8572 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5538 -3.0324 -1.8064 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5944 -4.1037 -0.7648 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9490 -3.6725 -2.5769 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4440 -1.9780 -2.6816 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3540 -1.6936 -1.3074 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1378 -3.2852 -0.5159 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0022 0.9026 -1.3592 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1388 2.2772 0.5015 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3310 -1.6809 0.6005 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9756 -1.4293 0.3982 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8757 2.7436 -0.4320 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1472 1.7168 0.8050 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7125 0.7924 2.3036 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3336 0.1999 2.0542 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6708 0.3971 2.4175 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4187 0.3463 2.1195 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6910 1.7851 2.8242 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1079 -2.0282 2.7834 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8387 -2.9897 2.4387 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0273 4.1310 1.3577 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7957 4.2087 1.4202 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8976 3.2185 2.5915 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4195 1.7521 0.4029 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4576 0.3302 -0.1068 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0012 -1.4691 -0.7607 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5815 2.9621 -1.7427 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6085 1.5501 -2.2491 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6740 2.8670 -3.0728 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 13 2 0 0 0 0
3 20 1 0 0 0 0
3 53 1 0 0 0 0
4 20 2 0 0 0 0
5 8 1 0 0 0 0
5 11 1 0 0 0 0
5 13 1 0 0 0 0
6 12 1 0 0 0 0
6 14 1 0 0 0 0
6 38 1 0 0 0 0
7 16 1 0 0 0 0
7 46 1 0 0 0 0
7 47 1 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 28 1 0 0 0 0
9 10 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 11 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
13 16 1 0 0 0 0
14 15 1 0 0 0 0
14 20 1 0 0 0 0
14 35 1 0 0 0 0
15 17 1 0 0 0 0
15 19 1 0 0 0 0
15 36 1 0 0 0 0
16 18 1 0 0 0 0
16 37 1 0 0 0 0
17 22 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 21 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
21 23 2 0 0 0 0
21 24 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
23 25 1 0 0 0 0
23 51 1 0 0 0 0
24 26 2 0 0 0 0
24 52 1 0 0 0 0
25 27 2 0 0 0 0
25 54 1 0 0 0 0
26 27 1 0 0 0 0
26 55 1 0 0 0 0
27 56 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
18223318
> <PUBCHEM_CONFORMER_RMSD>
1.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
67
63
6
27
34
55
39
52
59
18
66
70
54
12
2
58
40
42
69
33
49
5
57
4
61
37
56
31
22
45
50
53
41
17
64
51
16
24
26
15
32
35
47
23
20
19
28
30
29
62
3
14
7
60
44
9
21
13
11
25
43
65
36
10
38
48
68
46
8
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.57
11 0.3
12 0.57
13 0.57
14 0.36
16 0.33
18 0.14
2 -0.57
20 0.66
21 -0.14
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 -0.15
3 -0.65
38 0.37
4 -0.57
46 0.36
47 0.36
5 -0.66
51 0.15
52 0.15
53 0.5
54 0.15
55 0.15
56 0.15
6 -0.73
7 -0.99
8 0.36
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11
> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 19 hydrophobe
1 2 acceptor
1 22 hydrophobe
1 3 acceptor
1 4 acceptor
1 6 donor
1 7 cation
1 7 donor
3 3 4 20 anion
5 5 8 9 10 11 rings
6 21 23 24 25 26 27 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
27
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4
> <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>
2
> <PUBCHEM_CONFORMER_ID>
011610D600000001
> <PUBCHEM_MMFF94_ENERGY>
56.264
> <PUBCHEM_FEATURE_SELFOVERLAP>
60.956
> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18337104579824802181
10871710 139 17327743306126880101
11045515 52 17479440692102156631
11578080 2 17773018977089411656
11582403 64 18116970253305711651
11725454 13 18261099739274831535
12077114 3 18259989275111107575
12156800 1 16974986853554052233
12422481 6 18193855949293985723
12596602 18 15141257562722972977
13402501 40 18335424547621918117
13583140 156 18335708264197212771
13911987 19 18272664436824852372
13994607 96 18041000665494132951
14251764 3 18410004425523410525
14957384 54 18265032786656285208
17349148 13 16917071044791644170
17492 54 18264746849793830951
19930381 70 18272363127889725997
21033648 29 18412823616270760240
21756936 100 17822008765969066564
23557571 272 18115043956305089347
23559900 14 18114467760466493188
238 59 18200297837064454397
3187 122 17824829086245374977
3298306 158 18263630797545779949
35225 105 17459169868104063525
3524813 1 18409452487692049825
4921388 177 11887684952565442371
508706 21 18336258050101712493
5252454 2 17768265856894702920
> <PUBCHEM_SHAPE_MULTIPOLES>
517.23
9.56
3.75
2.22
5.7
0.23
-0.76
-5.05
2.29
-0.32
0.65
-1.63
0.13
2.86
> <PUBCHEM_SHAPE_SELFOVERLAP>
1065.426
> <PUBCHEM_SHAPE_VOLUME>
296.2
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$