519203
 OpenBabel05082101313D

 22 22  0  0  0  0  0  0  0  0999 V2000
    0.6831    1.4711    0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6053   -1.1775   -0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6188    0.7370    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1359    0.4155    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3096    0.2090    1.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3085    0.2111   -1.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2909   -0.8797   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6544   -2.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9975    1.1734    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4505   -0.1276   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7104    1.8319    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7399   -0.7888    1.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1642    0.8579    1.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6521    0.2255    2.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1625    0.8608   -1.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7395   -0.7866   -1.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6501    0.2285   -2.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2503   -2.0995    0.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2526   -2.0982   -0.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0652   -2.9600   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6772    2.0164    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5069   -0.3662   -0.0007 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 10  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  8  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  2  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
519203

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.62
10 0.16
2 -0.62
21 0.15
22 0.15
3 0.14
4 0.17
7 0.17
8 0.14
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 9 10 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>
0007EC2300000002

>  <PUBCHEM_MMFF94_ENERGY>
34.2572

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.301

>  <PUBCHEM_SHAPE_FINGERPRINT>
15310529 11 16950289511453903940
16945 1 18410855456118089572
18185500 45 18055061061001944351
21040471 1 18410575110702005472
23235685 24 18413394241098442256
23552423 10 18116714221562034918
2748010 2 17977663109160436254
29004967 10 18262245412741561184
5084963 1 18130212796650704325
528886 8 18339357461816771393
63268167 104 18342449309872817309

>  <PUBCHEM_SHAPE_MULTIPOLES>
195.83
3.34
1.63
0.93
0.12
0.6
0
-0.59
0
0.23
0
-0.77
-0.08
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
398.141

>  <PUBCHEM_SHAPE_VOLUME>
114.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
