457
-OEChem-09232116023D
19 19 0 0 0 0 0 0 0999 V2000
2.8857 -0.6571 -0.0101 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6789 0.5298 -0.0014 N 0 3 0 0 0 0 0 0 0 0 0 0
2.3356 1.5691 0.0035 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5901 -0.1307 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3804 0.8609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0943 -0.7442 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1874 -1.4628 0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1682 -1.7775 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6775 1.5950 -0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0006 0.2175 0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1922 1.9241 0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1618 -0.9286 0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9121 -2.2725 0.0058 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4952 -2.8118 0.0034 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3986 2.3345 -0.7593 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6657 1.1951 -0.2443 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6869 2.0444 0.9937 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6776 2.3382 0.0096 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3136 1.8411 -0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 2 0 0 0 0
2 5 1 0 0 0 0
2 6 2 0 0 0 0
2 9 1 0 0 0 0
3 10 1 0 0 0 0
3 18 1 0 0 0 0
3 19 1 0 0 0 0
4 5 2 0 0 0 0
4 7 1 0 0 0 0
4 10 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 8 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
9 16 1 0 0 0 0
9 17 1 0 0 0 0
M CHG 1 2 1
M END
> <PUBCHEM_COMPOUND_CID>
457
> <PUBCHEM_CONFORMER_RMSD>
0.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.57
10 0.54
11 0.15
12 0.15
13 0.15
14 0.15
18 0.37
19 0.37
2 -0.21
3 -0.8
4 0.09
5 0.21
6 0.21
7 -0.15
8 -0.15
9 0.49
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1
> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 3 donor
6 2 4 5 6 7 8 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>
2
> <PUBCHEM_CONFORMER_ID>
000001C900000001
> <PUBCHEM_MMFF94_ENERGY>
31.194
> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223
> <PUBCHEM_SHAPE_FINGERPRINT>
13380535 76 18338794494978990287
14325111 11 18410573980888301248
16945 1 18338797805992509123
193761 8 14807977296025274758
19973954 147 18338518654772505652
20653085 51 18338528472904064760
20871998 184 18128262383409156559
21040471 1 18410573950902547523
23235685 24 18339636720632587625
23552423 10 18260829358019330790
241688 4 16322595563176638395
2748010 2 18411139164198206461
369184 2 18341612671718412506
5084963 1 18273495684399447178
> <PUBCHEM_SHAPE_MULTIPOLES>
189.96
3.79
1.84
0.59
1.04
0.1
0
-1.24
0.01
-0.59
0
-0.04
0.01
0
> <PUBCHEM_SHAPE_SELFOVERLAP>
394.856
> <PUBCHEM_SHAPE_VOLUME>
109.7
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$