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447347
  -OEChem-10201902043D

20 20  0     1  0  0  0  0  0999 V2000
    0.3618   -1.0644   -0.5652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3694    2.2620    0.5617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9163    0.8003   -1.1734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1610   -2.0048    0.9625 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0811   -0.3229   -0.4529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3233    0.8527    0.6308 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7773    0.2749   -0.2439 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5552    0.1816    0.0575 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0281   -1.2194   -0.2162 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1330    0.2402    0.4392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1947    0.5521    1.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8733    0.8216   -1.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4146    0.2216    0.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5506   -1.7124   -1.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1138   -0.3830    1.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4695    1.2444    0.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4816    2.6013    0.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2331    0.6103   -1.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1440   -2.9371    0.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7680   -1.2125   -0.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2  6  1  0  0  0  0
  2 17  1  0  0  0  0
  3  8  1  0  0  0  0
  3 18  1  0  0  0  0
  4  9  1  0  0  0  0
  4 19  1  0  0  0  0
  5 10  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 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  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>
447347

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
2
5
3
4

> <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>
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
5 1 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
0006D37300000001

> <PUBCHEM_MMFF94_ENERGY>
24.0329

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.803

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 17822308884881760103
12716758 59 18334846212931612122
13024252 1 13479140089904642332
137420 1 8522131987876703771
15310529 11 16877662348796664824
16945 1 18129648695561632180
20653085 51 17386291986857280900
21040471 1 18337669698477653692
23235685 24 18339925909207083561
23552423 10 18261957461381357966
2748010 2 18198900503666700548
29004967 10 18126287686337217898
369184 2 17167861967595978272

> <PUBCHEM_SHAPE_MULTIPOLES>
176.45
2.82
1.76
0.91
2.29
0.21
-0.02
-0.36
-0.43
-0.72
0.41
-0.24
-0.02
0.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
352.154

> <PUBCHEM_SHAPE_VOLUME>
104.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

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Structure for #<Compound:0xb131a194>