62105
-OEChem-09042105293D
22 22 0 1 0 0 0 0 0999 V2000
0.7309 -1.5871 -0.0895 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.7308 1.5869 0.0903 S 0 0 0 0 0 0 0 0 0 0 0 0
1.8553 0.3836 1.3748 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8549 -0.3834 -1.3749 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6120 0.0107 0.0185 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6120 -0.0107 -0.0185 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8519 -1.1355 0.6925 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8516 1.1352 -0.6925 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9803 -0.1797 -0.6462 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9806 0.1799 0.6454 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6834 -0.9113 1.7519 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4539 -2.0515 0.6596 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4537 2.0511 -0.6672 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6740 0.9020 -1.7488 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5733 -0.9446 -0.1301 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8953 -0.4513 -1.7043 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5680 0.7444 -0.5828 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8955 0.4467 1.7048 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5726 0.9486 0.1338 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5700 -0.7428 0.5778 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9962 0.5795 1.7840 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1914 0.4074 -1.8296 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 7 1 0 0 0 0
2 6 1 0 0 0 0
2 8 1 0 0 0 0
3 5 1 0 0 0 0
3 21 1 0 0 0 0
4 6 1 0 0 0 0
4 22 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
9 15 1 0 0 0 0
9 16 1 0 0 0 0
9 17 1 0 0 0 0
10 18 1 0 0 0 0
10 19 1 0 0 0 0
10 20 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
62105
> <PUBCHEM_CONFORMER_RMSD>
0.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
6
9
10
8
3
5
4
7
1
2
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.46
2 -0.46
21 0.4
22 0.4
3 -0.68
4 -0.68
5 0.51
6 0.51
7 0.23
8 0.23
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2
> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
6 1 2 5 6 7 8 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
10
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2
> <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>
1
> <PUBCHEM_CONFORMER_ID>
0000F29900000006
> <PUBCHEM_MMFF94_ENERGY>
20.9775
> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371
> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18333736835975005899
12897270 3 18410294692076175270
12932764 1 17989201512614630885
15775835 57 17917717880831604435
16945 1 18334286574176436231
18185500 45 18413103970170971759
20201158 50 18187089446692517243
21040471 1 18409167718422370250
23235685 24 18334581239002994148
23552423 10 17898857846232532978
241688 4 17829613855247420840
24536 1 18335421295946111330
2748010 2 18120098543710618044
29004967 10 18261115157811661897
369184 2 16845572032503624049
5084963 1 18272376364361331432
528862 383 17824834574754967781
528886 8 18409176510262545226
> <PUBCHEM_SHAPE_MULTIPOLES>
201.76
3.75
1.52
1.07
0
0
0
0
0
0
0
0
0
0
> <PUBCHEM_SHAPE_SELFOVERLAP>
367.278
> <PUBCHEM_SHAPE_VOLUME>
130.1
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$