61700
 OpenBabel05082101303D

 22 22  0  0  0  0  0  0  0  0999 V2000
    0.0888    1.3355    0.0010 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2785   -1.2044   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1261    0.3446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6155    0.2015    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7497   -0.2619    1.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7479   -0.2596   -1.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0596   -1.0432    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0112   -0.0733    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4269    1.1743    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4934   -0.2136   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3627    1.4172    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6117   -1.3475    1.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8268   -0.0640    1.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3066    0.1713    2.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3036    0.1752   -2.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8250   -0.0619   -1.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6096   -1.3451   -1.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6349   -1.9602   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0091    2.0883    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9197    0.2556   -0.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9216    0.2574    0.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7885   -1.2680   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  9  1  0  0  0  0
  2  7  2  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 11  1  0  0  0  0
  4  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61700

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.62
10 0.14
18 0.15
19 0.15
2 -0.62
3 0.14
4 0.17
7 0.16
8 0.17
9 0.16

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
3 3 5 6 hydrophobe
6 1 2 4 7 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
0000F10400000002

>  <PUBCHEM_MMFF94_ENERGY>
23.128

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.301

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18412545405505773070
10857977 72 18259705618148508129
12032990 46 18336838511043137274
12138202 97 16950548983498072351
12932764 1 17918274229446711144
14128692 85 17845638374134263751
14325111 11 18410856581273044000
15310529 11 16660363692572144402
16945 1 18410855464644694662
17844478 74 17895204311122616705
20201158 50 18186801357402847771
21040471 1 18266741474891205056
23402655 69 18194100951319079285
23552423 10 18045786680548533582
2748010 2 18121784095357771550
29004967 10 18334300846410848273
5084963 1 18130779096705003237

>  <PUBCHEM_SHAPE_MULTIPOLES>
195.83
4.75
1.15
0.93
0.79
0.09
0
-0.44
0
0.33
0
-0.92
-0.08
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
395.339

>  <PUBCHEM_SHAPE_VOLUME>
115.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
