6410
  -OEChem-04192417553D

 16 15  0     0  0  0  0  0  0999 V2000
    0.7057   -0.0003    0.9104 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9032    0.0003    0.0902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3771    0.0000   -0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2733   -1.2542   -0.8874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6753   -0.0085    0.7835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2831    1.2627   -0.8760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1883   -2.1523   -0.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1547   -1.3633   -1.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6042   -1.2411   -1.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7308    0.8653    1.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7249   -0.8897    1.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5557   -0.0080    0.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6042    1.2694   -1.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1579    1.3635   -1.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2199    2.1564   -0.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1642   -0.9141    0.2935 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
  2 16  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>
6410

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.28
16 0.4
2 -0.4
3 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
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>
0000190A00000001

> <PUBCHEM_MMFF94_ENERGY>
10.8599

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 15123515782861778601
16714656 1 18410862061719710268
20096714 4 15769776827451955675
21015797 1 13613656610136768881
24536 1 16879601844506004024
29004967 10 17603871147216307921
5943 1 12136781016871305885

> <PUBCHEM_SHAPE_MULTIPOLES>
111.74
1.68
1.17
1.09
0.25
0.01
-0.07
0
0.56
-0.09
-0.51
-0.08
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
197.386

> <PUBCHEM_SHAPE_VOLUME>
75.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$