439183
-OEChem-03112021023D
18 17 0 1 0 0 0 0 0999 V2000
-2.1755 -0.1438 0.2187 P 0 0 0 0 0 0 0 0 0 0 0 0
-0.5943 0.1773 0.3092 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6823 1.8632 0.2321 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2628 -1.3519 -0.8527 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7497 1.1247 -0.6034 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2445 -1.5571 -0.6738 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8484 -0.4035 1.5348 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7503 -0.4100 1.2242 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1121 0.4341 -0.8996 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5778 0.7116 -0.5924 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2637 -0.4446 0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3306 1.3126 -1.3801 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0128 -0.4260 -1.5688 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1285 0.9254 -1.5143 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1263 1.7188 1.0170 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1339 -1.7661 -1.0309 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7196 1.2173 -0.7165 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6726 -2.3204 -0.2307 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 4 1 0 0 0 0
1 5 1 0 0 0 0
1 7 2 0 0 0 0
2 9 1 0 0 0 0
3 10 1 0 0 0 0
3 15 1 0 0 0 0
4 16 1 0 0 0 0
5 17 1 0 0 0 0
6 11 1 0 0 0 0
6 18 1 0 0 0 0
8 11 2 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
10 11 1 0 0 0 0
10 14 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
439183
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
17
8
16
3
12
18
6
9
14
11
7
2
15
10
13
5
4
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 1.51
10 0.34
11 0.66
15 0.4
16 0.5
17 0.5
18 0.5
2 -0.55
3 -0.68
4 -0.77
5 -0.77
6 -0.65
7 -0.7
8 -0.57
9 0.28
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4
> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
3 6 8 11 anion
4 1 4 5 7 anion
> <PUBCHEM_HEAVY_ATOM_COUNT>
11
> <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>
0006B38F00000001
> <PUBCHEM_MMFF94_ENERGY>
-23.3522
> <PUBCHEM_FEATURE_SELFOVERLAP>
45.774
> <PUBCHEM_SHAPE_FINGERPRINT>
12932764 1 18339370763372763101
18342897 137 18337387132837712991
20653091 64 18041007245342046120
21028194 46 11311761874359101430
230 275 12823021893512022062
23552423 10 17022914479108645861
23552449 11 18333725845006080016
29004967 10 18411976923776931796
3248919 1 17203333325041336333
> <PUBCHEM_SHAPE_MULTIPOLES>
189.14
4.85
1.39
1.12
1.31
0.19
-0.19
-0.85
-0.85
-0.39
0.18
0.23
-0.21
0.18
> <PUBCHEM_SHAPE_SELFOVERLAP>
348.292
> <PUBCHEM_SHAPE_VOLUME>
119.5
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$