66345
-OEChem-10181923163D
20 20 0 0 0 0 0 0 0999 V2000
-2.9708 -1.3588 -0.0093 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3282 0.8832 -0.1205 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0928 0.3483 0.1660 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6873 0.2445 0.1131 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0930 0.0396 0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9054 1.3969 0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0788 -1.0104 0.1428 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4847 1.2944 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3114 -1.1128 0.0905 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9660 -0.6577 -0.3547 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5423 -0.0673 -0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3672 2.3806 0.0069 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6597 -1.9254 0.2145 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0759 2.2042 -0.0848 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7439 -2.1091 0.1178 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4681 1.2857 0.2685 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7091 -0.9172 -1.3870 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9478 -1.5629 0.2604 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9963 -0.2874 -0.3537 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9491 -1.4199 -0.0476 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 20 1 0 0 0 0
2 11 2 0 0 0 0
3 4 1 0 0 0 0
3 10 1 0 0 0 0
3 16 1 0 0 0 0
4 6 2 0 0 0 0
4 7 1 0 0 0 0
5 8 2 0 0 0 0
5 9 1 0 0 0 0
5 11 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
7 9 2 0 0 0 0
7 13 1 0 0 0 0
8 14 1 0 0 0 0
9 15 1 0 0 0 0
10 17 1 0 0 0 0
10 18 1 0 0 0 0
10 19 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
66345
> <PUBCHEM_CONFORMER_RMSD>
0.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
2
3
4
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.65
10 0.37
11 0.63
12 0.15
13 0.15
14 0.15
15 0.15
16 0.4
2 -0.57
20 0.5
3 -0.87
4 0.1
5 0.09
6 -0.15
7 -0.15
8 -0.15
9 -0.15
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2
> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
3 1 2 11 anion
6 4 5 6 7 8 9 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
11
> <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>
2
> <PUBCHEM_CONFORMER_ID>
0001032900000001
> <PUBCHEM_MMFF94_ENERGY>
40.8025
> <PUBCHEM_FEATURE_SELFOVERLAP>
30.503
> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17918556834205445060
11062470 55 13118003292527768766
12032990 46 18411425028811068922
12897270 3 18410571764669202908
12932764 1 17095792287282761029
14325111 11 18410855494604094136
16945 1 18335128778608586656
193761 8 17617940231843892576
20201158 50 18411136913661892423
21040471 1 18265613380118943673
21293036 1 18333454257228597260
23235685 24 18408879624916815672
23402539 116 18341603803143702998
23402655 69 18195509430119971365
23463225 33 18335700503633932778
23552423 10 18188489189234393693
23559900 14 18412826881278990806
2748010 2 18192991749395314980
5084963 1 18342176725631312417
528886 8 18410848846084241473
> <PUBCHEM_SHAPE_MULTIPOLES>
209.66
5.49
1.41
0.61
1.44
0.07
0
-0.86
-0.5
-0.27
0.01
0.08
-0.01
0.11
> <PUBCHEM_SHAPE_SELFOVERLAP>
435.698
> <PUBCHEM_SHAPE_VOLUME>
119.7
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$