61019
 OpenBabel05082101303D

 21 20  0  0  0  0  0  0  0  0999 V2000
   -0.2064    0.2612    0.5181 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6863   -0.3330   -0.4672 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8078   -0.9285    0.2375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5235   -0.0090    0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7043   -1.5232   -0.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5105    0.5868    1.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6854    0.6482   -1.3331 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9583   -0.0909   -0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1775    1.3884    0.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4504   -2.0072    0.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7388   -1.7815   -0.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0612   -1.9743   -0.8241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3515    1.6658    1.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3655    0.1516    2.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5486    0.4182    0.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0387    0.1968   -2.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7173    0.5652   -1.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4209    1.7110   -1.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6448    1.9127   -0.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8565    1.7551    1.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2437    1.5974   -0.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  2  8  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  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 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61019

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.28
2 -0.15
3 -0.57
4 0.28
8 0.66
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
0000EE5B00000003

>  <PUBCHEM_MMFF94_ENERGY>
23.1866

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
12932741 1 17749382663646438708
12932764 1 18113336410056280266
14390081 3 17845936337385208016
19973954 147 18259699016953001468
21040471 1 15769505226726468437
23235687 12 18409733975547952366
23552423 10 18334857263856311642
24536 1 18131630088555669854
29004967 10 17240769501085839952
3248919 1 18060134345112542278
369184 2 18408038528723397225
5084963 1 18334008432162990510

>  <PUBCHEM_SHAPE_MULTIPOLES>
167.61
4.13
1.29
0.98
1.7
0.17
0.15
-0.1
-0.53
0.08
0.01
-0.66
-0.24
-0.07

>  <PUBCHEM_SHAPE_SELFOVERLAP>
309.679

>  <PUBCHEM_SHAPE_VOLUME>
108.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
