19089
 OpenBabel05082101303D

 22 22  0  0  0  0  0  0  0  0999 V2000
    2.3603   -0.1924    0.6300 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9291    1.3821   -0.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3228    0.6123   -0.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1708    0.4900   -0.6029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3715    1.2002    0.4521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4453   -0.6954   -0.7252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5425    0.4807    0.6898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6164   -1.4150   -0.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6650   -0.8269    0.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5032   -1.0357    0.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0838    2.0960    0.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8170    1.9543   -1.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0391    1.1387   -0.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1313   -0.2116   -1.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2897    2.2190    0.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3281   -1.1912   -1.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3594    0.9387    1.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7149   -2.4313   -0.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5774   -1.3867    0.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3838   -1.8052   -0.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6040   -1.5267    1.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4071   -0.4489    0.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  2  0  0  0  0
  6 16  1  0  0  0  0
  7  9  2  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
19089

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
3
2
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.56
10 0.28
15 0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 0.14
3 -0.14
4 0.28
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
00004A9100000003

>  <PUBCHEM_MMFF94_ENERGY>
25.8868

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17417819490683085721
12932764 1 18335148629963558516
14390081 3 9871747992345913958
15076042 46 18343590615864332504
15310529 11 17676213510529066765
16945 1 18201168701760383133
20361792 2 17676481740164012670
20645464 45 16845574205736028822
21040471 1 18058471849409184845
22445834 79 18408604768621936338
23402539 116 18339631245267067669
23463225 33 18408888404046357038
23552423 10 17976263757070336517
2748010 2 17837795334560909357
29004967 10 16733547246530672589
369184 2 15195572294631264357

>  <PUBCHEM_SHAPE_MULTIPOLES>
199.93
4.74
1.48
0.9
2.9
0.01
0
1.48
-1.32
-0.15
0.08
0.1
0.02
-0.64

>  <PUBCHEM_SHAPE_SELFOVERLAP>
401.365

>  <PUBCHEM_SHAPE_VOLUME>
118.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
