520484
 OpenBabel05082101313D

 27 26  0  0  0  0  0  0  0  0999 V2000
    0.2419   -1.1876    1.1752 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0121   -0.4052   -0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2635    0.4815    0.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3076    0.4346   -0.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2497   -1.4231   -1.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6817    1.2776   -1.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4881   -0.3189    0.6995 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5797   -0.4117   -0.3998 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5417    1.5529    0.7448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0556    1.1868    1.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1834    0.9295   -1.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1609   -2.0051   -0.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5502   -2.1706   -1.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3179   -0.9413   -2.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5208    1.9417   -0.7843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8670    1.9091   -1.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0040    0.6231   -1.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3164    0.3616    0.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2778   -0.8780    1.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8508   -1.0175   -0.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5136   -1.1297   -1.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7799   -0.9635    0.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4502    0.2222   -0.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7663    2.3222    0.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5651    1.1553    1.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4961    2.0584    0.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4220   -1.8959    1.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 27  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
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  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
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
520484

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
2 0.28
27 0.4

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
3 3 6 7 hydrophobe
3 4 8 9 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>
0007F12400000002

>  <PUBCHEM_MMFF94_ENERGY>
24.4619

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17896044406810084625
12423570 1 16902109757911939423
137420 1 14532039210611040735
15310529 11 18113907069602546644
16945 1 18411984654306692422
21040471 1 18040710351121220608
21922407 69 15068334601251797588
23211744 41 18408604772837632785
24536 1 17274246370276677188
29004967 10 17916599630388168510
5084963 1 18334022695702011709

>  <PUBCHEM_SHAPE_MULTIPOLES>
179.35
3.07
1.52
1.13
0.16
0.09
-0.02
0.38
0.09
0.21
-0.14
-0.31
-0.09
0.41

>  <PUBCHEM_SHAPE_SELFOVERLAP>
326.429

>  <PUBCHEM_SHAPE_VOLUME>
117.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
