6494
  -OEChem-05042402063D

 17 16  0     1  0  0  0  0  0999 V2000
   -0.3435   -0.7957   -1.3583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0162   -0.4996    0.0051 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2812    0.0781    0.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4259   -1.8179    0.6412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8778    1.3019   -0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0944    0.4716    0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9985    1.2617    0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0676    0.3299    1.7164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0608   -0.6949    0.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2853   -2.2447    0.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7079   -1.6836    1.6913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3734   -2.5664    0.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1782    2.1431   -0.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1571    1.0846   -1.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7817    1.6217    0.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0802   -1.4308   -1.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8001    1.9627    0.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  3  0  0  0  0
  7 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6494

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
4
5
2
6
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.68
16 0.4
17 0.18
2 0.48
6 -0.2
7 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 5 hydrophobe
1 7 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0000195E00000003

> <PUBCHEM_MMFF94_ENERGY>
7.3305

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 13525963788910950514
20096714 4 18413110545639535224
21040471 1 18336552706512480528
23552449 1 17690000458733910696
24536 1 17904474457018244616
29004967 10 17614277771465323235
5084963 1 18342470269329150152
5943 1 17623521503053435774

> <PUBCHEM_SHAPE_MULTIPOLES>
138.19
2.19
1.72
0.92
0.07
0.42
-0.23
-1.42
0.2
-0.29
0.19
0.12
0.23
-0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
252.768

> <PUBCHEM_SHAPE_VOLUME>
88.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$