79509
 OpenBabel05082101303D

 28 28  0  0  1  0  0  0  0  0999 V2000
   -1.9615   -1.7046   -0.1778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1272    0.3160    0.7845 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3507   -1.1435    0.7900 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0644    1.2798    0.6839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1545    0.5701   -0.3221 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2906   -1.4704   -0.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0037    0.9522   -0.4754 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4665   -0.5008   -0.4317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3699   -0.3434   -0.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5628    2.0445   -0.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6132    0.5054    1.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3662   -1.9292    1.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9822   -1.2219    1.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6438    1.1907    1.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7655    2.3307    0.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7123    0.3376   -1.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7437   -1.4575   -1.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6763   -2.4891   -0.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8777    1.6123   -0.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5045    1.1528   -1.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1100   -0.6510    0.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0779   -0.7196   -1.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8617   -0.1617    0.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1092   -0.1840   -0.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7766    2.6835   -0.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8260    2.4045    0.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4394    2.1881   -0.9821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6567   -1.8918   -1.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 28  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 16  1  6  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
79509

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
16
15
14
2
17
4
8
3
12
11
9
6
10
5
13
7

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
28 0.4
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 10 hydrophobe
6 2 3 4 6 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
000136950000000F

>  <PUBCHEM_MMFF94_ENERGY>
23.9374

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 17103671147152474112
12716758 59 18196932163020084290
12897270 3 18409729594618000527
137420 1 10029763116136124032
14128692 85 18343868805396790038
161256 15 18341327885585654289
16945 1 18410575076110087102
18185500 45 17904481801090463594
20201158 50 18342738511527563030
21040471 1 18121206593775810489
23211744 25 18333735701771343274
23552423 10 18333732403152031183
241688 4 18337955713371894561
2748010 2 17978789335110350779
29004967 10 17275106136967088658
5084963 1 18410014355450518208

>  <PUBCHEM_SHAPE_MULTIPOLES>
199.93
3.2
1.94
0.87
0.09
0.08
-0.1
-0.16
0.74
0.49
0.09
-0.13
0.04
0.12

>  <PUBCHEM_SHAPE_SELFOVERLAP>
385.677

>  <PUBCHEM_SHAPE_VOLUME>
120.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
