198037
-OEChem-12282221353D
22 22 0 1 0 0 0 0 0999 V2000
-0.6482 -0.6888 -0.2664 N 0 0 1 0 0 0 0 0 0 0 0 0
1.8635 0.6521 0.2788 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6264 0.6773 0.3013 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6715 1.4028 -0.1109 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5633 -1.4296 0.1227 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8307 -0.6880 -0.2982 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8202 1.5230 -0.1626 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8342 -1.4489 0.1353 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6577 0.6201 1.3989 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6899 1.5829 -1.1938 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7142 2.3881 0.3682 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5682 -2.4120 -0.3651 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5797 -1.6051 1.2072 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7115 -1.2445 0.0405 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8979 -0.6276 -1.3916 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8848 0.5735 1.2959 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7159 2.5591 0.1787 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8986 1.5374 -1.2553 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7646 1.1490 0.2449 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7469 -1.0117 -0.2809 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9371 -1.5078 1.2247 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7891 -2.4708 -0.2592 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 5 1 0 0 0 0
1 8 1 0 0 0 0
2 4 1 0 0 0 0
2 6 1 0 0 0 0
2 16 1 0 0 0 0
3 4 1 0 0 0 0
3 7 1 0 0 0 0
3 9 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
5 6 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
6 14 1 0 0 0 0
6 15 1 0 0 0 0
7 17 1 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
198037
> <PUBCHEM_CONFORMER_RMSD>
0.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
4
3
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.81
16 0.36
2 -0.9
3 0.27
4 0.27
5 0.27
6 0.27
8 0.27
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2
> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 cation
1 2 cation
1 2 donor
6 1 2 3 4 5 6 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
8
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1
> <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>
0003059500000001
> <PUBCHEM_MMFF94_ENERGY>
9.6642
> <PUBCHEM_FEATURE_SELFOVERLAP>
20.299
> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18050295764785525838
18185500 45 18337108943358093626
20096714 4 18267304218496168680
21040471 1 18265896843612784300
23552423 10 18261116278956492110
2748010 2 18411982455473224134
29004967 10 17975417128732252435
5084963 1 18200602508932580042
> <PUBCHEM_SHAPE_MULTIPOLES>
154.67
2.48
1.93
0.64
0.02
0.13
0
-0.08
0.07
-0.57
-0.01
0
-0.01
0.12
> <PUBCHEM_SHAPE_SELFOVERLAP>
292.189
> <PUBCHEM_SHAPE_VOLUME>
95.1
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$