10930
  -OEChem-05082414593D

 18 17  0     0  0  0  0  0  0999 V2000
    2.0624   -0.7146    0.6736 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6371    0.7902   -1.0103 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2091    0.1463   -0.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0470    0.4895    0.6841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2026   -1.3503   -0.5778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5572    0.5382    0.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3163    0.1008    0.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0946    0.6947   -1.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0357    1.5671    0.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1779   -0.0168    1.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0549   -1.6129   -1.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2962   -1.6450   -1.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2683   -1.9523    0.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5857    1.6117    0.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7414    0.0007    1.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3777    0.3117   -0.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5225    0.6330   -1.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0227    1.4849   -1.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  7  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
  3  8  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10930

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.57
17 0.37
18 0.37
2 -0.8
4 0.06
7 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 donor
3 3 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>
2

> <PUBCHEM_CONFORMER_ID>
00002AB200000001

> <PUBCHEM_MMFF94_ENERGY>
8.4893

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18343308063146236053
18185500 45 18337101345513461258
20096714 4 17749112218040352948
21040471 1 18059580148376271171
24536 1 17386276709447462681
29004967 10 17240760644968738336
5460574 1 8790882995160831689

> <PUBCHEM_SHAPE_MULTIPOLES>
133.21
3.08
1.1
0.9
0.3
0.39
-0.11
-0.25
0.12
0.42
-0.02
-0.39
-0.06
-0.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
240.283

> <PUBCHEM_SHAPE_VOLUME>
86.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$