17587
  -OEChem-10091910133D

 16 15  0     0  0  0  0  0  0999 V2000
   -0.4715    1.5833   -0.0781 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0518   -0.1696   -0.0056 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1957    0.7194    0.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3592   -1.5985    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2311    0.3754   -0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3528   -0.5981   -0.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5513   -0.3119    0.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9297    0.4899   -0.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6394    0.5493    1.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9094    1.7709    0.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -2.1971    0.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2177   -1.7852    0.6531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6075   -1.8991   -1.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1997   -1.5247   -0.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3714   -1.0141    0.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7455    0.6088    0.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 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>
17587

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
14 0.15
15 0.15
16 0.15
2 -0.66
3 0.3
4 0.3
5 0.62
6 -0.14
7 -0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 7 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>
000044B300000001

> <PUBCHEM_MMFF94_ENERGY>
16.2216

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9655576314033366055
16714656 1 18340770458933723956
18185500 45 18341890856903285239
20711978 78 17988637428927149814
21040471 1 18122907800436086108
23552423 10 18188215281963860286
24536 1 18193537996389642780
29004967 10 18261679254579302131
5460574 1 9151186345681034251

> <PUBCHEM_SHAPE_MULTIPOLES>
133.21
3.07
1.43
0.62
0.7
0.1
0.01
0.2
0.32
-0.49
-0.02
0.04
0.02
0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
242.96

> <PUBCHEM_SHAPE_VOLUME>
86

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$