6287
  -OEChem-06042102323D

 19 18  0     1  0  0  0  0  0999 V2000
   -1.5450   -1.4733   -0.2634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7308    0.3763    1.0301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2561    1.7673   -0.8569 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3804    0.0130   -0.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0464    0.3243   -0.7445 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7318   -1.4774   -0.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6518    0.6838    1.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1858   -0.2139    0.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0843    0.4571   -0.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1592   -0.0971   -1.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5567   -1.9585   -1.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1288   -1.9948    0.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7866   -1.6168    0.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9886    0.2970    1.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6824    0.4931    1.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5287    1.7701    1.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1415    1.9507   -1.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4679    2.1741   -1.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2748   -1.8228    0.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 19  1  0  0  0  0
  2  8  2  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6287

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
6
8
5
3
7
1
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.65
17 0.36
18 0.36
19 0.5
2 -0.57
3 -0.99
5 0.33
8 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
3 1 2 8 anion
3 4 6 7 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
0000188F00000002

> <PUBCHEM_MMFF94_ENERGY>
7.1635

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.506

> <PUBCHEM_SHAPE_FINGERPRINT>
18185500 45 18266184013763732287
20096714 4 16271926055779426056
21040471 1 18271542904714866697
23552449 11 17607231353730139803
24536 1 18188780585606761179
29004967 10 17822871847567128448

> <PUBCHEM_SHAPE_MULTIPOLES>
147.92
2.37
1.53
1.03
0.15
0.13
-0.13
0.55
-0.55
0.05
0.26
0
-0.33
0.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
272.37

> <PUBCHEM_SHAPE_VOLUME>
94.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
