136069
-OEChem-12282221083D
16 17 0 0 0 0 0 0 0999 V2000
1.1547 -1.3785 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1548 -1.3785 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.7060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0001 -0.6998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2242 1.3896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2241 1.3896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4129 0.6802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4128 0.6803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3230 -0.6945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3230 -0.6944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2544 2.4766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2543 2.4767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3713 1.1848 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3713 1.1849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2159 -1.3109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2160 -1.3108 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 9 2 0 0 0 0
2 4 1 0 0 0 0
2 10 2 0 0 0 0
3 4 2 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
5 7 2 0 0 0 0
5 11 1 0 0 0 0
6 8 2 0 0 0 0
6 12 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
9 15 1 0 0 0 0
10 16 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
136069
> <PUBCHEM_CONFORMER_RMSD>
0.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.62
10 0.16
11 0.15
12 0.15
13 0.15
14 0.15
15 0.15
16 0.15
2 -0.62
4 0.62
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 0.16
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0
> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
6 1 3 4 5 7 9 rings
6 2 3 4 6 8 10 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
10
> <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>
1
> <PUBCHEM_CONFORMER_ID>
0002138500000001
> <PUBCHEM_MMFF94_ENERGY>
30.602
> <PUBCHEM_FEATURE_SELFOVERLAP>
20.383
> <PUBCHEM_SHAPE_FINGERPRINT>
12524768 44 8790618017005961313
12897270 3 9223225247757559016
14325111 11 9223230745321128423
16945 1 9295289443160233760
18185500 45 9223225243473225560
193761 8 9284972725583146337
19973954 147 9223231857712207942
21040471 1 9223237346812287522
23402655 69 8790339764083099603
23552423 10 10663813087736046152
2748010 2 9367340435833375945
29004967 10 10087633818957018068
369184 2 9511463312011552309
5084963 1 10809343342886924005
528886 8 9079113341068398309
> <PUBCHEM_SHAPE_MULTIPOLES>
195.83
3.48
1.61
0.6
0
0
0
0.01
0
0
0
0
0.02
0
> <PUBCHEM_SHAPE_SELFOVERLAP>
431.947
> <PUBCHEM_SHAPE_VOLUME>
104.6
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$