99289
-OEChem-09032120463D
17 16 0 1 0 0 0 0 0999 V2000
1.5719 -0.5512 -1.0780 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5811 1.4029 0.3624 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6164 -0.3372 -1.0905 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2020 -1.8251 0.7654 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3723 -0.0127 0.2278 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0250 -0.3698 0.7588 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6198 1.4889 0.1550 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1395 0.2043 -0.1009 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1469 -0.0043 1.7852 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1279 -0.4625 0.8839 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6574 1.6877 -0.1360 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4366 1.9697 1.1205 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9929 1.9647 -0.6065 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0877 -2.0590 1.2129 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5254 -2.2541 1.3363 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4815 -0.3389 -1.3490 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3052 1.7645 -0.1918 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 16 1 0 0 0 0
2 8 1 0 0 0 0
2 17 1 0 0 0 0
3 8 2 0 0 0 0
4 6 1 0 0 0 0
4 14 1 0 0 0 0
4 15 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
99289
> <PUBCHEM_CONFORMER_RMSD>
0.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
8
6
7
5
1
9
4
3
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.68
14 0.36
15 0.36
16 0.4
17 0.5
2 -0.65
3 -0.57
4 -0.99
5 0.28
6 0.33
8 0.66
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2
> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
3 2 3 8 anion
> <PUBCHEM_HEAVY_ATOM_COUNT>
8
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2
> <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>
000183D900000002
> <PUBCHEM_MMFF94_ENERGY>
7.2776
> <PUBCHEM_FEATURE_SELFOVERLAP>
35.582
> <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 12624197175575003627
18185500 45 17978215067960270195
20096714 4 18338235955587716961
21040471 1 18186523206635729200
23552449 1 17759799643019231176
24536 1 18338520858101232552
29004967 10 12031503366858989382
5943 1 16242105831581731794
> <PUBCHEM_SHAPE_MULTIPOLES>
142.05
2.2
1.51
0.98
0.28
0.04
0.17
-0.65
0.4
-0.08
-0.33
-0.05
0.2
0.12
> <PUBCHEM_SHAPE_SELFOVERLAP>
264.693
> <PUBCHEM_SHAPE_VOLUME>
89.2
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$