6119
  -OEChem-06042102323D

 16 15  0     0  0  0  0  0  0999 V2000
    1.4749    1.1817   -0.0103 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5781   -1.0797   -0.0068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0991   -1.4059   -0.0510 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6173   -0.0225    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1320    0.7316   -1.2289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1128    0.6483    1.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9083   -0.0536    0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2265    0.7077   -1.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8255    1.7837   -1.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7371    0.2975   -2.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7182    0.1460    2.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7942    1.6958    1.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2072    0.6326    1.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7491   -1.9302    0.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7422   -1.8701   -0.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4545    1.1341   -0.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 16  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  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
  5  8  1  0  0  0  0
  5  9  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
M  END
> <PUBCHEM_COMPOUND_CID>
6119

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.65
14 0.36
15 0.36
16 0.5
2 -0.57
3 -0.99
4 0.33
7 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
3 1 2 7 anion
3 4 5 6 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
000017E700000001

> <PUBCHEM_MMFF94_ENERGY>
6.0761

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.506

> <PUBCHEM_SHAPE_FINGERPRINT>
20096714 4 18129964294143329952
21040471 1 15648167457096632885
24536 1 18131630075807956962
29004967 10 17461444903748563243
5943 1 10370010150674053481

> <PUBCHEM_SHAPE_MULTIPOLES>
127.34
1.86
1.26
1.09
0.56
0.22
-0.05
-0.04
0.01
0.08
0.05
-0.59
-0.29
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
237.176

> <PUBCHEM_SHAPE_VOLUME>
80.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
