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1047
  -OEChem-10201916073D

13 13  0     0  0  0  0  0  0999 V2000
   -2.2815   -1.1511   -0.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4035    1.1186    0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2976   -1.1818    0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8364    1.1630   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2669    0.0421   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4889    1.1939   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6449   -1.2127    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7167    0.0891    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4008   -0.0610    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0492    2.1844   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0992   -2.1957    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4835   -0.0867    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2615   -1.1053   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2  8  2  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  4  6  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1047

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.65
10 0.15
11 0.15
12 0.15
13 0.5
2 -0.57
3 -0.62
4 -0.62
5 0.4
6 0.16
7 0.16
8 0.63
9 0.16

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
0000041700000001

> <PUBCHEM_MMFF94_ENERGY>
23.7996

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.521

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18338231673679207799
14325111 11 18410856594268741668
14390081 3 18343016700875339193
18185500 45 18340205185186769562
19973954 147 18410014346765761445
21040471 1 18338799047549170596
23402655 69 18268696235294597045
23552423 10 18333454235389913222
29004967 10 18408888412530588802
5084963 1 18271811284130511672

> <PUBCHEM_SHAPE_MULTIPOLES>
163.52
3.36
1.43
0.57
0.8
0.03
0
0
0
-0.07
0
-0.04
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
341.906

> <PUBCHEM_SHAPE_VOLUME>
91.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

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Structure for #<Compound:0xaa4b2418>