131751375
-OEChem-09042105103D
44 46 0 1 0 0 0 0 0999 V2000
-1.8802 -0.3337 0.4165 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3785 1.9351 0.0840 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8698 0.2913 -0.4938 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7695 -2.3786 -0.5666 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9256 1.4933 1.1042 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7529 -2.8242 0.7009 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1449 -0.8043 0.9408 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7228 -0.8627 -1.2386 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4913 0.0132 -0.7235 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1048 -1.2652 0.0247 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6343 1.1927 -0.2644 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5877 -1.4891 -0.0451 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1535 0.8291 -0.3689 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1550 -2.6684 0.8202 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0175 1.7868 0.0512 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6278 1.5389 -1.1603 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7232 1.8828 1.2293 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7548 1.4830 -0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0139 1.3870 -1.1937 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1093 1.7308 1.1957 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2366 1.3206 -0.0508 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6950 -0.1203 -0.1541 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4808 -2.0630 0.5283 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2116 -2.0749 -0.8201 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3720 -0.1404 -1.8032 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4445 -1.2049 1.0652 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8673 2.0972 -0.8356 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2710 -1.6937 -1.0770 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9155 0.6214 -1.4202 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6400 -3.5972 0.5051 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3813 -2.4810 1.8751 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0855 1.1115 -0.9696 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4744 -2.4493 -1.4905 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5500 0.7891 1.6591 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4986 -3.5759 1.2629 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0706 1.4781 -2.0907 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2252 2.0742 2.1759 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5052 1.1989 -2.1448 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6735 1.8055 2.1216 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6413 1.8729 -0.9094 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6943 1.7878 0.8312 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2155 -0.4471 1.8844 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8667 -2.8078 1.2090 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3447 -2.8948 -1.5108 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 13 1 0 0 0 0
2 13 1 0 0 0 0
2 15 1 0 0 0 0
3 9 1 0 0 0 0
3 32 1 0 0 0 0
4 10 1 0 0 0 0
4 33 1 0 0 0 0
5 11 1 0 0 0 0
5 34 1 0 0 0 0
6 14 1 0 0 0 0
6 35 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
7 42 1 0 0 0 0
8 22 2 0 0 0 0
8 24 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 25 1 0 0 0 0
10 12 1 0 0 0 0
10 26 1 0 0 0 0
11 13 1 0 0 0 0
11 27 1 0 0 0 0
12 14 1 0 0 0 0
12 28 1 0 0 0 0
13 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 19 1 0 0 0 0
16 36 1 0 0 0 0
17 20 2 0 0 0 0
17 37 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
18 21 1 0 0 0 0
19 38 1 0 0 0 0
20 39 1 0 0 0 0
21 22 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
23 24 2 0 0 0 0
23 43 1 0 0 0 0
24 44 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
131751375
> <PUBCHEM_CONFORMER_RMSD>
1.2
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
59
4
26
19
21
29
16
7
50
11
17
60
27
12
40
37
2
55
24
57
49
22
44
31
41
46
34
58
39
54
23
28
6
35
42
3
56
43
9
13
53
25
30
18
47
32
51
14
45
5
15
10
48
8
33
36
20
52
38
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.56
10 0.28
11 0.28
12 0.28
13 0.56
14 0.28
15 0.08
16 -0.15
17 -0.15
18 -0.14
19 -0.15
2 -0.36
20 -0.15
21 0.32
22 0.01
23 -0.3
24 0.08
3 -0.68
32 0.4
33 0.4
34 0.4
35 0.4
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.68
42 0.27
43 0.15
44 0.15
5 -0.68
6 -0.68
7 0.03
8 -0.57
9 0.28
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2
> <PUBCHEM_PHARMACOPHORE_FEATURES>
15
1 1 acceptor
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 6 donor
1 7 donor
3 7 8 22 cation
5 7 8 22 23 24 rings
6 1 9 10 11 12 13 rings
6 15 16 17 18 19 20 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
24
> <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>
7
> <PUBCHEM_CONFORMER_ID>
07DA5DCF00000001
> <PUBCHEM_MMFF94_ENERGY>
63.7023
> <PUBCHEM_FEATURE_SELFOVERLAP>
76.191
> <PUBCHEM_SHAPE_FINGERPRINT>
10693767 8 17624396968752336847
11796584 16 18339357470607308892
12555020 224 18335976515470148583
12596602 18 14620502437680530974
12760667 363 18271525299791632956
13402501 40 18412826872030193094
13533116 47 18270961370379939881
13551218 46 18411704317855284167
14251751 18 18335977593754762066
14341114 328 11455886962429520148
14347332 77 18270396209030453935
14848178 5 18412822461224945342
14866123 147 18127417743841494801
14910302 57 18260819406511709972
15183329 4 18407759226847280954
15196674 1 18410292544571421670
15352361 1 18412263926466255734
16752209 62 18045485664061086731
17627616 140 17898286100381976946
17857418 61 18410571782186714764
1813 80 17531243976549733964
19958102 18 18114450232668269287
20403669 9 18413390917258082830
21279426 13 18410006620240772695
21315763 87 17131821067602254774
21403212 168 18127982914889120177
21781051 124 17750250243616130563
23559900 14 18339357590919569432
3004659 81 18333733512060663228
3680242 22 18263929830570492594
474144 1 17459734940146188354
5104073 3 17846501447654646601
559249 180 18339077086626144437
59755656 215 18335693893937733973
59755656 520 18196933271834894605
6138700 20 18337389344651307975
633830 44 15936693760800965276
6437827 68 18408603656114857586
7970288 3 18052257298563677422
960060 61 17676777513440318764
9709674 26 18265895946143811617
> <PUBCHEM_SHAPE_MULTIPOLES>
448.73
13.11
3.1
1.12
3.77
1.64
-0.02
6.95
1.54
0.22
-0.48
0.51
-0.18
0.2
> <PUBCHEM_SHAPE_SELFOVERLAP>
956.232
> <PUBCHEM_SHAPE_VOLUME>
245.9
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$