5281015
-OEChem-10191916503D
14 13 0 0 0 0 0 0 0999 V2000
-1.8703 -0.6413 0.9040 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5868 -0.0651 -0.4951 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8557 -1.3048 0.3246 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4199 0.0723 0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5478 1.2462 0.2950 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7551 -0.1824 -1.4351 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7819 1.1027 0.3240 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3685 -0.2277 0.0718 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0272 2.2036 0.4570 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8340 -0.0794 -1.5772 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2482 0.5319 -2.0901 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4342 -1.1913 -1.7075 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4377 1.9498 0.4865 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0214 -0.9239 -0.6844 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 2 0 0 0 0
2 8 1 0 0 0 0
2 14 1 0 0 0 0
3 8 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
5 7 2 0 0 0 0
5 9 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
7 8 1 0 0 0 0
7 13 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
5281015
> <PUBCHEM_CONFORMER_RMSD>
0.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
13
4
6
9
7
10
8
3
11
2
5
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.57
13 0.15
14 0.5
2 -0.65
3 -0.57
4 0.49
5 -0.14
6 0.06
7 -0.14
8 0.71
9 0.15
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2
> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 3 acceptor
3 2 3 8 anion
> <PUBCHEM_HEAVY_ATOM_COUNT>
8
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0
> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1
> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0
> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0
> <PUBCHEM_COMPONENT_COUNT>
1
> <PUBCHEM_CACTVS_TAUTO_COUNT>
2
> <PUBCHEM_CONFORMER_ID>
005094F700000001
> <PUBCHEM_MMFF94_ENERGY>
20.6633
> <PUBCHEM_FEATURE_SELFOVERLAP>
20.356
> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 17845943939461211724
18185500 45 18059278937856134495
20653085 51 15502942891926793398
21040471 1 17622443844361849160
23552333 60 17344041221182621807
24536 1 18114737127466244200
29004967 10 18410015450456175840
5084963 1 17313112981226998844
> <PUBCHEM_SHAPE_MULTIPOLES>
147.03
2.78
1.19
1
0.63
0.24
-0.14
-0.59
-0.47
0.11
0.09
-0.51
-0.2
-0.09
> <PUBCHEM_SHAPE_SELFOVERLAP>
283.171
> <PUBCHEM_SHAPE_VOLUME>
89
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$