85053
 OpenBabel05082101303D

 14 14  0  0  0  0  0  0  0  0999 V2000
    0.9118   -1.4285    0.0884 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1356    1.0250   -0.1574 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7029   -0.6261   -0.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2870   -0.2193   -0.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6722    0.4138    0.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1066   -0.1994    0.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5081    1.0345   -0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9334   -0.7794   -1.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8891   -1.5790    0.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4732    0.5950    1.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7038    0.0617    0.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5878    1.3687   -0.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1539   -0.4295    0.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0321    1.9806   -0.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  4  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3  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  7  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
85053

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.08
13 0.15
14 0.15
2 -0.57
3 0.18
4 0.2
6 -0.11
7 0.08

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 5 hydrophobe
5 1 2 4 6 7 rings

>  <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>
00014C3D00000002

>  <PUBCHEM_MMFF94_ENERGY>
2.0054

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
14390081 3 18060134379504091721
18185500 45 18342170081248450455
20096714 4 18340205309693309382
21040471 1 18194119844283536542
23552423 10 18334580118085348654
29004967 10 18114184116030170699
5460574 1 9295293841433494255

>  <PUBCHEM_SHAPE_MULTIPOLES>
142.93
3.19
1.32
0.65
1.63
0.16
0.01
-0.28
0.3
-0.42
0
0.04
0.03
-0.12

>  <PUBCHEM_SHAPE_SELFOVERLAP>
271.162

>  <PUBCHEM_SHAPE_VOLUME>
90.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
