439195
-OEChem-03112022103D
20 20 0 1 0 0 0 0 0999 V2000
0.7128 -1.5914 -0.0021 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6955 1.7694 -0.0913 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1544 2.0459 0.1891 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8124 -0.8315 -1.0843 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5955 -0.3126 -0.5221 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8534 0.7648 0.4675 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5194 0.8282 -0.2000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4901 -0.6126 0.2901 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3863 -0.3566 0.2344 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5171 -1.7035 0.7187 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7569 0.9878 1.5375 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4118 0.8578 -1.2912 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4258 -0.6824 0.8551 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6579 -0.2741 1.2944 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3121 -1.6601 1.7945 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9297 -2.6913 0.4891 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2471 2.6243 0.0265 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0369 2.0561 -0.2193 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3982 -0.1069 -1.3629 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2728 -0.7802 -0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 10 1 0 0 0 0
2 6 1 0 0 0 0
2 17 1 0 0 0 0
3 7 1 0 0 0 0
3 18 1 0 0 0 0
4 8 1 0 0 0 0
4 19 1 0 0 0 0
5 9 1 0 0 0 0
5 20 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
9 14 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
439195
> <PUBCHEM_CONFORMER_RMSD>
0.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
4
3
5
6
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.56
10 0.28
17 0.4
18 0.4
19 0.4
2 -0.68
20 0.4
3 -0.68
4 -0.68
5 -0.68
6 0.28
7 0.28
8 0.28
9 0.56
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2
> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
6 1 6 7 8 9 10 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
10
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1
> <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>
0006B39B00000001
> <PUBCHEM_MMFF94_ENERGY>
21.6942
> <PUBCHEM_FEATURE_SELFOVERLAP>
50.812
> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 10951776303947588334
16945 1 18410007758206788739
18185500 45 18122335787948806411
21040471 1 18193276282451979104
21922407 69 15839046214668236314
23552423 10 17899421067064007114
241688 4 18195240027383290626
2748010 2 17905614645848738410
29004967 10 17688880047758134913
5084963 1 18131072670525491610
> <PUBCHEM_SHAPE_MULTIPOLES>
176.45
2.43
1.99
0.79
0.74
0.43
-0.07
-0.04
-0.46
-0.14
0.21
-0.2
-0.14
0.06
> <PUBCHEM_SHAPE_SELFOVERLAP>
351.034
> <PUBCHEM_SHAPE_VOLUME>
102.3
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$