440279
-OEChem-09042100233D
19 18 0 1 0 0 0 0 0999 V2000
-1.1242 -1.5675 -0.1734 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1990 1.8521 -0.3585 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5703 -1.4443 -0.3801 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3283 0.5013 0.5161 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0956 -0.1570 0.0596 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1606 0.4507 -0.6013 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1300 0.0609 1.5757 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3716 0.4303 -0.5601 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4631 -0.1264 -0.0781 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1445 0.2944 -1.6869 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0222 -0.4024 2.0134 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1327 1.1236 1.8378 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2729 -0.4163 2.0636 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4597 1.5055 -0.3746 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3901 0.2634 -1.6433 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2634 -0.0641 -0.1575 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0997 -1.7123 -1.1347 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9171 2.2239 -0.8988 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4143 -1.8264 -0.0575 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 17 1 0 0 0 0
2 6 1 0 0 0 0
2 18 1 0 0 0 0
3 9 1 0 0 0 0
3 19 1 0 0 0 0
4 9 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
6 9 1 0 0 0 0
6 10 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
8 14 1 0 0 0 0
8 15 1 0 0 0 0
8 16 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
440279
> <PUBCHEM_CONFORMER_RMSD>
0.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
7
2
6
3
4
8
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.68
17 0.4
18 0.4
19 0.5
2 -0.68
3 -0.65
4 -0.57
5 0.28
6 0.34
9 0.66
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2
> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
3 3 4 9 anion
3 5 7 8 hydrophobe
> <PUBCHEM_HEAVY_ATOM_COUNT>
9
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1
> <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>
0006B7D700000001
> <PUBCHEM_MMFF94_ENERGY>
13.3307
> <PUBCHEM_FEATURE_SELFOVERLAP>
40.669
> <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 14901085538635780505
18185500 45 18341335607678454598
21040471 1 18408887308586843711
21922407 69 17767718248368562849
24536 1 17630634368475120477
29004967 10 18334020501010542888
369184 2 18409721863661049898
5084963 1 17773589412785512558
> <PUBCHEM_SHAPE_MULTIPOLES>
161.74
2.7
1.37
1.02
0.3
0
-0.44
0.04
0.04
0.15
0.24
-0.35
-0.02
0.18
> <PUBCHEM_SHAPE_SELFOVERLAP>
308.461
> <PUBCHEM_SHAPE_VOLUME>
100.2
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$