519732
 OpenBabel05082101313D

 17 17  0  0  0  0  0  0  0  0999 V2000
   -0.5610   -1.3452    0.0010 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0872    1.1857    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1488   -0.7486   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7595   -0.2509    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1846    0.3823   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6369   -0.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2867    1.0447    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0945   -0.2596   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3204   -1.3765    0.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3195   -1.3761   -0.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0865    1.0147   -0.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1948   -0.0403   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0874    1.0143    0.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8933    1.9405    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6471    0.6856   -0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3959   -0.8220   -0.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3973   -0.8215    0.8883 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  6  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  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  7  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
519732

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1
3
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.08
14 0.15
2 -0.57
3 0.18
4 -0.14
6 0.2
7 0.08
8 0.18

>  <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>
8

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
0007EE3400000003

>  <PUBCHEM_MMFF94_ENERGY>
4.1341

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18410847785053259160
11062470 55 17385441024812629869
12897270 3 18410575067757555438
12932764 1 15841260467904115598
14325111 11 18410856525338118944
14390081 3 18342736317173632664
15310529 11 16732972120255114219
16714656 1 18411700984591137518
21040471 1 18338517435033305666
21293036 1 18335695070352519583
23235685 24 18411415115868138303
23402655 69 18195790896643936501
23552423 10 18118126870460050062
29004967 10 18334863813533589267
369184 2 16226043401255807560
5084963 1 18271806770283459338
5460574 1 9223230749695087074

>  <PUBCHEM_SHAPE_MULTIPOLES>
163.5
4.26
1.26
0.62
0.74
0.06
0
0
0
-0.07
0
0
0.03
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
312.322

>  <PUBCHEM_SHAPE_VOLUME>
102.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
