8257
 OpenBabel05082101303D

 16 15  0  0  0  0  0  0  0  0999 V2000
   -1.0279   -0.2456    1.2832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4205   -0.0140    0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3508   -0.5996   -1.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2926    1.5008   -0.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9584   -0.6295    0.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1334   -0.0121   -0.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3444   -0.1393   -1.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9449   -0.4570   -2.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4975   -1.6738   -0.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2843    1.9701   -0.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1616    1.7647   -1.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2717    1.9726    0.6268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9868   -1.6980    0.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8966    0.1916    1.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0537   -0.5839   -0.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2342    1.0436   -0.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 14  1  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  7  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  6  2  0  0  0  0
  5 13  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8257

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.68
13 0.15
14 0.4
15 0.15
16 0.15
2 0.42
5 -0.29
6 -0.3

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 6 hydrophobe
3 2 3 4 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>
0000204100000003

>  <PUBCHEM_MMFF94_ENERGY>
10.8155

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.3

>  <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 12902093233357889591
16714656 1 18201717323365243044
20096714 4 17758958121529267172
21040471 1 17766829538083622868
24536 1 17822015250968730878
29004967 10 18337665425053889379
5943 1 10720471252727967489

>  <PUBCHEM_SHAPE_MULTIPOLES>
117.61
2.06
1.14
1
1.06
0.43
0.21
-0.36
-0.27
-0.2
-0.2
-0.4
-0.09
-0.13

>  <PUBCHEM_SHAPE_SELFOVERLAP>
211.317

>  <PUBCHEM_SHAPE_VOLUME>
77.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
