5282146
-OEChem-10091921003D
21 21 0 0 0 0 0 0 0999 V2000
-0.7124 -1.9677 -0.2496 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4041 -1.5928 0.2233 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1630 -0.1791 1.1882 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8644 -0.0784 -1.0713 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3697 0.4053 -0.2555 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2097 -0.7018 -0.1355 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8918 1.6933 -0.1362 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5719 -0.5209 0.1036 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2540 1.8741 0.1028 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0941 0.7670 0.2227 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0568 0.2446 -0.5047 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0038 0.1116 0.4483 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4197 -0.0551 0.0638 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2513 2.5674 -0.2275 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6608 2.8769 0.1955 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1543 0.9149 0.4090 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3302 0.2350 -1.5573 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7476 0.1177 1.5028 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2344 -1.9532 -0.4606 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8766 -2.4031 0.1141 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1166 -0.2925 0.9875 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 19 1 0 0 0 0
2 8 1 0 0 0 0
2 20 1 0 0 0 0
3 13 1 0 0 0 0
3 21 1 0 0 0 0
4 13 2 0 0 0 0
5 6 2 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
6 8 1 0 0 0 0
7 9 2 0 0 0 0
7 14 1 0 0 0 0
8 10 2 0 0 0 0
9 10 1 0 0 0 0
9 15 1 0 0 0 0
10 16 1 0 0 0 0
11 12 2 0 0 0 0
11 17 1 0 0 0 0
12 13 1 0 0 0 0
12 18 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
5282146
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.53
10 -0.15
11 -0.18
12 -0.14
13 0.71
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
19 0.45
2 -0.53
20 0.45
21 0.5
3 -0.65
4 -0.57
5 0.03
6 0.08
7 -0.15
8 0.08
9 -0.15
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2
> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 donor
1 2 donor
1 3 acceptor
1 4 acceptor
3 3 4 13 anion
6 5 6 7 8 9 10 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
13
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0
> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1
> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0
> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0
> <PUBCHEM_COMPONENT_COUNT>
1
> <PUBCHEM_CACTVS_TAUTO_COUNT>
16
> <PUBCHEM_CONFORMER_ID>
0050996200000001
> <PUBCHEM_MMFF94_ENERGY>
34.9256
> <PUBCHEM_FEATURE_SELFOVERLAP>
30.506
> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18412545383841266409
12032990 46 18339930419181239759
12932764 1 17561357379467471142
13024252 1 14707209894671904101
13581323 91 18411983576438602358
14144814 61 18408321073305272176
14325111 11 18339643343535390172
15219456 202 17845942822785630182
15669948 3 18410012178055112638
16945 1 18337964398249674917
18186145 218 17775290409135017112
19422 9 17967816029066897146
200 152 15791723105602376976
20279233 1 17775562023056609796
20510252 161 18273217495062350625
20645464 45 17989486311896152132
20871998 184 18272371996669884999
23402539 116 18272359893916151687
23463225 33 18188487961142928338
23559900 14 18200035037016750292
2748010 2 17759820147710300933
4175511 318 17822283540411907965
43471831 8 18335137544769349915
474 4 17025450048076769004
6333449 129 18342454820553306421
75552 356 18410013238664114669
77492 1 17676496038010050716
> <PUBCHEM_SHAPE_MULTIPOLES>
244.06
6.67
1.64
0.8
6.14
0.07
-0.02
0.56
-0.86
-1.76
0.02
0.63
-0.01
-0.02
> <PUBCHEM_SHAPE_SELFOVERLAP>
513.128
> <PUBCHEM_SHAPE_VOLUME>
137.1
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$