5281855
-OEChem-09032120333D
28 31 0 0 0 0 0 0 0999 V2000
-0.9834 2.3204 0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9834 -2.3204 -0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7252 2.0000 -0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7254 -1.9999 -0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8414 -0.5413 -0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8414 0.5412 -0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8483 3.6989 0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8483 -3.6989 0.0022 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7110 -0.0913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7110 0.0912 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2738 -1.3664 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2738 1.3665 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5432 1.0223 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5432 -1.0223 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9286 0.8971 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9287 -0.8971 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6657 -1.5136 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6657 1.5136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3945 2.5620 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3946 -2.5620 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4876 -0.3807 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4876 0.3807 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1144 -2.5040 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1216 2.5006 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6533 1.7079 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6018 -1.7710 0.3487 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0486 -1.4916 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2653 -0.2586 -0.3510 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 19 1 0 0 0 0
2 14 1 0 0 0 0
2 20 1 0 0 0 0
3 15 1 0 0 0 0
3 25 1 0 0 0 0
4 16 1 0 0 0 0
4 26 1 0 0 0 0
5 21 1 0 0 0 0
5 27 1 0 0 0 0
6 22 1 0 0 0 0
6 28 1 0 0 0 0
7 19 2 0 0 0 0
8 20 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 13 2 0 0 0 0
10 12 1 0 0 0 0
10 14 2 0 0 0 0
11 17 2 0 0 0 0
11 20 1 0 0 0 0
12 18 2 0 0 0 0
12 19 1 0 0 0 0
13 15 1 0 0 0 0
14 16 1 0 0 0 0
15 21 2 0 0 0 0
16 22 2 0 0 0 0
17 21 1 0 0 0 0
17 23 1 0 0 0 0
18 22 1 0 0 0 0
18 24 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
5281855
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.23
11 0.09
12 0.09
13 0.08
14 0.08
15 0.08
16 0.08
17 -0.15
18 -0.15
19 0.63
2 -0.23
20 0.63
21 0.08
22 0.08
23 0.15
24 0.15
25 0.45
26 0.45
27 0.45
28 0.45
3 -0.53
4 -0.53
5 -0.53
6 -0.53
7 -0.57
8 -0.57
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0
> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 3 donor
1 4 donor
1 5 donor
1 6 donor
1 7 acceptor
1 8 acceptor
6 1 9 10 12 13 19 rings
6 10 12 14 16 18 22 rings
6 2 9 10 11 14 20 rings
6 9 11 13 15 17 21 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
22
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <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>
127
> <PUBCHEM_CONFORMER_ID>
0050983F00000001
> <PUBCHEM_MMFF94_ENERGY>
83.453
> <PUBCHEM_FEATURE_SELFOVERLAP>
50.885
> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18266459793572188430
10693767 8 18129923612725384143
10967382 1 18410855485929659558
1100329 8 18266740370836553913
11578080 2 17172887934126243308
11680986 33 18050285074480206737
12011746 2 18410856585409593734
12403259 226 18408318913089800565
12553582 1 18339071687841404996
12838862 33 18338778104988357700
13132413 78 18412826893093384548
13140716 1 18266741277074653560
138480 1 17618222802180390063
14178342 30 18051958514340541928
14223421 5 17978230783187577451
14790565 3 18338811025955327784
15196674 1 18410855417178488837
15442244 35 18411418401518113280
15536298 74 18342738494590156854
16945 1 18194402427103346694
193761 8 17834114521338216455
19591789 44 18338516343911392783
20028762 73 18129663144581683663
20510252 161 18271243820383026152
20739085 24 18120684368829280401
20905425 154 17837492955577786774
21267235 1 18410583897983670446
21421861 104 17612034776423999681
21501502 16 17906171007285138118
221490 88 18191592058482580531
2334 1 18410575084663078919
23366157 5 17681826646718449388
23402539 116 18343011190643119798
23419403 2 16112811394301427729
23463225 33 18408886222107888628
23559900 14 18342740741686448628
238 59 17829001573742750197
2748010 2 18410855434358358103
335352 9 18338797917629841837
34934 24 18410004408174469792
350125 39 18410016576428917985
5104073 3 18410855417178489808
589210 1 17906171011569549321
7364860 26 18196934589640235480
7832392 63 18267864067800031682
9709674 26 18268996547480961350
> <PUBCHEM_SHAPE_MULTIPOLES>
405.8
6.71
3.56
0.58
0
0
0
0
0
0
0
0
0
0
> <PUBCHEM_SHAPE_SELFOVERLAP>
940.662
> <PUBCHEM_SHAPE_VOLUME>
205.5
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$