6561
 OpenBabel05082101303D

 13 12  0  0  0  0  0  0  0  0999 V2000
    1.9884    0.0248   -0.1839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4416    0.0064   -0.3074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1816   -1.2774    0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2698    1.2340    0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9046    0.0123    0.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2500    0.0151   -1.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5844   -2.1569   -0.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1346   -1.3410   -0.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3888   -1.3335    1.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2230    1.2362   -0.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7298    2.1516   -0.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4811    1.2699    1.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8631    0.0061    1.4945 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
  2  6  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 13  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6561

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
13 0.06
2 0.06
5 0.45

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
3 2 3 4 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
5

>  <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>
000019A100000003

>  <PUBCHEM_MMFF94_ENERGY>
3.1388

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9438591001327114435
16714656 1 18410581686201886245
20096714 4 18265050228275770104
21015797 1 9871469858800966619
21040471 1 18195241126879171793
24536 1 18339628006222948444
29004967 10 17977102688600146803
5943 1 12561770715244200319

>  <PUBCHEM_SHAPE_MULTIPOLES>
97.03
2.04
1.27
0.66
0.95
0.05
-0.01
-0.07
0.05
-0.78
-0.04
0
0
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
167.319

>  <PUBCHEM_SHAPE_VOLUME>
65.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
