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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

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

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Showing structure for #

Structure for #<Compound:0xa8266bfc>