Showing structure for #

1183
  -OEChem-09042100303D

19 19  0     0  0  0  0  0  0999 V2000
    2.2627   -0.9870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3372    1.7917    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6702   -0.3030    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1085   -0.2634   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3066   -0.1985   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1177   -0.9281   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1460    1.1309   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2690    1.1959   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0428    1.8606   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5853   -0.8912   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1371   -2.4077    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2062   -2.0095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1826    1.7848   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0279    2.9473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5530   -1.9940   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6477   -2.7702   -0.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6479   -2.7701    0.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1516   -2.8203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1681    2.7496    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 11  1  0  0  0  0
  2  7  1  0  0  0  0
  2 19  1  0  0  0  0
  3 10  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  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
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1183

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
6
1
4
5
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.36
10 0.42
11 0.28
12 0.15
13 0.15
14 0.15
15 0.06
19 0.45
2 -0.53
3 -0.57
4 0.08
5 0.09
6 -0.15
7 0.08
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
5

> <PUBCHEM_CONFORMER_ID>
0000049F00000006

> <PUBCHEM_MMFF94_ENERGY>
35.4415

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 12795757797509687692
13380535 76 18191300692006413042
14128692 85 18338806598012019294
161256 15 18409448076781462996
16945 1 18338516477134454757
193761 8 18266458715587748388
20201158 50 18335136513982005779
20645476 183 17391364283478971652
20645477 70 18410568509860024463
20871998 184 17841141161049831630
20871998 22 18270123387927521950
21040471 1 17546164563643828836
21501502 16 18339367361648037585
23235685 24 18192424401422048641
23402655 69 18341036511468904165
23552423 10 18334862692510136644
241688 4 18264489473055951104
2748010 2 18337665321906193605
29004967 10 18262521527825939729
528862 383 18336539520878388266
528886 8 18195241350212216041
63268167 104 18340491161690159257
7364860 26 18343019999710642946

> <PUBCHEM_SHAPE_MULTIPOLES>
208.77
3.98
2.24
0.59
2.19
0.05
0
-1.59
0
-1.51
0
0.01
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
436.088

> <PUBCHEM_SHAPE_VOLUME>
118.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Structure for #<Compound:0xb184def4>