5364752
 OpenBabel05082101313D

 14 13  0  0  0  0  0  0  0  0999 V2000
    2.2339    0.9400   -0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7982   -0.4914   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7756    0.6739    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3756   -0.0134    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6774   -0.8395    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0381   -0.2695   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9787   -1.1056   -0.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9815   -1.1112    0.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6453    1.2999    0.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8054    0.3024   -0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6427    1.3054   -0.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2226    1.0633    0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5748   -1.9176   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8559   -1.0078   -0.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  2  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5364752

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
7
6
5
3
4
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
12 0.15
13 0.15
14 0.06
2 0.14
4 -0.29
5 -0.14
6 0.5

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 3 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
6

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0051DC1000000006

>  <PUBCHEM_MMFF94_ENERGY>
4.5081

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
14390081 3 18341891900611947657
20096714 4 18411418444699842794
21040471 1 18338517546728952546
29004967 10 9079114457891809550
5460574 1 9295288343938743331

>  <PUBCHEM_SHAPE_MULTIPOLES>
117.61
3.96
0.96
0.6
0.94
0.05
0
1.03
0
-0.13
0
0.04
-0.02
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
209.157

>  <PUBCHEM_SHAPE_VOLUME>
76.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
