5362564
 OpenBabel05082101313D

 28 28  0  0  1  0  0  0  0  0999 V2000
   -0.0973    1.6206    0.5637 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2867   -0.6234   -0.9730 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9624    0.1146   -0.4206 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5492    0.5684   -0.7586 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6115    0.6438    0.6699 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9445   -0.7942    0.8243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3455   -0.5554   -0.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8738    1.3314   -0.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7991    1.4523    0.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1595   -2.0842    0.6340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3493   -1.6738   -0.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3541   -0.4678   -1.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5549    1.1545   -1.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7655    0.3058    1.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6060   -0.2788    1.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9871   -1.0742    1.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7794    2.0357   -1.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9194    1.0032   -0.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6914    1.8662    0.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9331    2.3681    0.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6975    1.7261   -0.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7229    0.8702    0.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6386   -2.8624    1.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1795   -2.4655   -0.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1484   -2.0279    1.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2440   -1.3442   -0.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6204   -1.9525    0.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9328   -2.5470   -0.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  6  0  0  0
  4 13  1  6  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  1  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 11  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5362564

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
5
11
29
6
18
31
33
3
32
15
28
1
19
24
10
8
30
25
16
22
26
9
12
21
20
4
2
27
23
13
14
7
17

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.46
11 0.06
2 -0.7
4 0.48
5 0.29
7 0.33

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 10 hydrophobe
1 2 acceptor
1 8 hydrophobe
5 1 2 4 5 7 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <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>
0051D3840000001D

>  <PUBCHEM_MMFF94_ENERGY>
28.3036

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17845934146872453697
12423570 1 12550922482489750904
12932764 1 18260839158881518789
15076042 46 17982730779374310002
15775835 57 18411145726929665024
16945 1 18192991526078101605
18185500 45 18410290302656612914
21040471 1 18057332690748356349
21922407 69 18408882923578299778
23236772 104 18339646757812786041
23552423 10 18407762529698204718
241688 4 16469825693252556859
2748010 2 18272661146478684572
29004967 10 16877667854960679468
369184 2 18334012778728052753
5084963 1 17986683764178625832
528862 383 18188209780110546434

>  <PUBCHEM_SHAPE_MULTIPOLES>
225.24
3.85
2.09
0.94
0.16
0.47
0.01
-0.67
0.05
0.22
0.32
-0.12
0.05
-0.62

>  <PUBCHEM_SHAPE_SELFOVERLAP>
426.68

>  <PUBCHEM_SHAPE_VOLUME>
141.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
