62725
 OpenBabel05082101303D

 20 20  0  0  0  0  0  0  0  0999 V2000
   -0.7641   -1.3473    0.1687 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3287    1.1753    0.1531 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1179    0.1377    0.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9311    0.6560    1.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0603   -1.3789   -0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1371    0.8364   -1.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4195    0.2962    0.4439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3081   -0.8739   -0.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4260    0.4986   -0.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0412    0.3898    0.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9995    1.7471    1.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9990    0.2533    2.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5193   -1.7018   -0.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7759   -1.9234    0.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0882   -1.7139   -0.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0196    0.5292   -1.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2545    0.6011   -1.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1850    1.9239   -1.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0312   -1.5969   -0.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2993    1.0603   -0.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  7  2  0  0  0  0
  2  9  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 10  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  8  9  2  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
62725

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.08
19 0.15
2 -0.57
20 0.15
4 0.18
7 0.2
8 -0.11
9 0.08

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
3 3 5 6 hydrophobe
5 1 2 7 8 9 rings

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
0000F50500000003

>  <PUBCHEM_MMFF94_ENERGY>
20.1336

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18264495146823624612
12932764 1 18060419148731092283
14128692 85 18341614750873084278
14390081 3 14851597795648081253
15310529 11 18334581264794007447
16945 1 18340767147324034683
20201158 50 18060414711919320214
20653085 51 17603867754450756357
20711985 344 16986618372047281272
21040471 1 18410567383850066395
23235687 12 17894342298132498814
23552423 10 18334010566767323291
24536 1 18040712606021236146
2748010 2 17329984110929301635
29004967 10 15841550790492305192
3248919 1 18113612408786164835
369184 2 17917987269939123323
5084963 1 18261949657035416979

>  <PUBCHEM_SHAPE_MULTIPOLES>
184.08
3.7
1.43
0.95
0.19
0.37
-0.06
0.03
-0.86
-0.04
-0.03
-0.36
-0.19
-0.19

>  <PUBCHEM_SHAPE_SELFOVERLAP>
353.85

>  <PUBCHEM_SHAPE_VOLUME>
114.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
