6435828
 OpenBabel05082101313D

 18 18  0  0  0  0  0  0  0  0999 V2000
    1.9470   -1.0844    0.2363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4728    1.6834    0.0423 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8072   -0.4472   -0.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4381   -1.1380   -0.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6321   -0.5538   -0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0273    0.8823   -0.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9918   -1.1827   -0.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4102    1.0855   -0.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9249   -0.1408    0.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5818    0.8956    0.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3998   -2.2052   -0.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3667    1.6482   -0.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5110   -1.0439    0.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9237   -2.2585   -0.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5950   -0.7362   -0.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9672    2.0050   -0.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9146   -0.4913    0.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8159    1.2021    1.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  2  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  2  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6435828

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
12
6
5
8
10
11
3
9
4
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.28
10 0.5
11 0.15
12 0.15
16 0.15
17 0.15
18 0.06
2 -0.57
3 0.09
4 -0.11
5 -0.12
6 -0.15
7 0.14
8 -0.15
9 -0.01

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 7 hydrophobe
5 1 3 6 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>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
006233F40000000C

>  <PUBCHEM_MMFF94_ENERGY>
27.3485

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18339923834874912799
12932764 1 17489583497878577534
14325111 11 18411138034632350476
14390081 3 18342737437822506264
15775835 57 18410865342932676337
16945 1 18338800146823519006
19973954 147 18411141328888220709
20653091 64 18113894983564556274
21040471 1 18411984671781876286
23552423 10 18334579022889845534
2748010 2 18340209600365625303
29004967 10 15140679172509438756
3248919 1 17386010597748072354
369184 2 18412262856718725155
5084963 1 18272655666121656626
8030462 33 18261961833283603526

>  <PUBCHEM_SHAPE_MULTIPOLES>
194.06
4.58
1.52
0.64
0.18
0.34
0.01
0.01
-0.21
0.63
0
-0.03
0
-0.21

>  <PUBCHEM_SHAPE_SELFOVERLAP>
403.039

>  <PUBCHEM_SHAPE_VOLUME>
112

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
