81890
  -OEChem-10101916233D

 18 17  0     0  0  0  0  0  0999 V2000
    0.7800   -0.0127   -0.8674 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9560    0.0029   -0.0555 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3811   -0.0008    0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6547    0.0088   -0.8497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3578   -1.2529    0.8865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3425    1.2547    0.8826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7060   -0.8731   -1.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5529    0.0087   -0.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7003    0.8971   -1.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4753   -1.2664    1.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3005   -2.1672    0.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2764   -1.3189    1.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2397    2.1660    0.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2768    1.3516    1.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4639    1.2435    1.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7828    0.8022   -1.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7442   -0.3100   -0.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1772    0.9631    0.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 16  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
81890

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.63
16 0.36
17 0.36
18 0.36
2 -0.72
3 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 donor
1 2 donor
4 3 4 5 6 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <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>
00013FE200000001

> <PUBCHEM_MMFF94_ENERGY>
6.6903

> <PUBCHEM_FEATURE_SELFOVERLAP>
16.54

> <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 15147412336604376089
139733 1 15357689760750295261
20096714 4 17410234810219066192
21015797 1 9222069661200231681
24536 1 18266767764475578028
29004967 10 17703790374634549367
5943 1 11876173821678615441

> <PUBCHEM_SHAPE_MULTIPOLES>
113.52
1.75
1.16
1.1
0.44
0.01
-0.06
-0.01
0.56
-0.14
-0.5
-0.15
-0.01
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
200.047

> <PUBCHEM_SHAPE_VOLUME>
76.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$