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167
  -OEChem-09032120033D

16 17  0     0  0  0  0  0  0999 V2000
    1.0891   -1.4540   -0.1160 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1508    1.4203    0.1171 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1321    1.4095   -0.2256 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3440   -0.6477    0.1355 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3096   -0.6914   -0.3917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3338    0.6040    0.4019 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0381   -0.7279    0.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0570    0.7574   -0.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2807   -1.3717    0.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2216    0.7015   -0.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3777   -0.4940   -1.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1761   -1.3020   -0.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3842    0.4039    1.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2286    1.1762    0.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2939   -2.4518    0.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1756    1.2325   -0.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  2  0  0  0  0
  2  6  1  0  0  0  0
  2  8  2  0  0  0  0
  3  8  1  0  0  0  0
  3 10  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
167

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.7
10 0.6
15 0.06
16 0.06
2 -0.7
3 -0.66
4 -0.66
5 0.25
6 0.25
7 0.45
8 0.66
9 0.39

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 4 acceptor
3 2 3 8 cation
3 3 4 10 cation
6 1 2 5 6 7 8 rings
6 3 4 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
000000A700000001

> <PUBCHEM_MMFF94_ENERGY>
23.9782

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.646

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18336821000028662723
12423570 1 11277725967814011506
12897270 3 18410573980856516503
16945 1 18410012134720220099
18185500 45 15743876375092119589
19973954 147 18411140246551180856
21040471 1 18336544893850814052
23402655 69 18268694032071332749
23552423 10 18259989296575394598
241688 4 18336268946402171977
2748010 2 18410574010921255086
29004967 10 18343585139896951234
5084963 1 18272373108850026202

> <PUBCHEM_SHAPE_MULTIPOLES>
185.87
3.28
1.61
0.63
0.13
0.02
0
0
-0.01
-0.07
0
0.07
0.01
0.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
397.812

> <PUBCHEM_SHAPE_VOLUME>
97.6

> <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:0xa711446c>