87466
 OpenBabel05082101313D

 19 19  0  0  0  0  0  0  0  0999 V2000
    0.5866   -1.2984    0.1209 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6063    1.2958   -0.1900 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5344   -0.6260   -0.8484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5429   -0.4043    0.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1292   -0.2994   -0.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5185    1.0343    0.7711 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3546    0.9708   -0.5698 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8383   -0.9735    0.5005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3391    0.3007    0.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8037   -0.0268   -1.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5760   -1.6746   -1.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5465   -0.6457   -0.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3352   -1.0781    1.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6135    1.2628    1.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6145    1.7453   -0.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3641    1.2019    1.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2224    1.7751   -1.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4278   -1.7725    0.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3450    0.5610    0.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  8  1  0  0  0  0
  2  7  2  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  2  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
87466

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
7
9
6
8
3
5
4
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.62
17 0.15
18 0.15
19 0.15
2 -0.62
3 0.14
5 0.17
7 0.16
8 0.16
9 0.16

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 6 hydrophobe
6 1 2 5 7 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <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>
000155AA00000007

>  <PUBCHEM_MMFF94_ENERGY>
17.7028

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.301

>  <PUBCHEM_SHAPE_FINGERPRINT>
14390081 3 17703788132751213801
15775835 57 18130796667569439265
20653091 64 18187648037021829730
21040471 1 18192148424309035846
29004967 10 17603300444904913320
5084963 1 18115577291857364383

>  <PUBCHEM_SHAPE_MULTIPOLES>
175.25
3.69
1.33
0.87
1.1
0.1
0.03
0.36
-0.93
-0.17
-0.03
0.21
0.02
-0.44

>  <PUBCHEM_SHAPE_SELFOVERLAP>
351.363

>  <PUBCHEM_SHAPE_VOLUME>
102.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
