118487
 OpenBabel05082101313D

 20 19  0  0  0  0  0  0  0  0999 V2000
   -3.5462   -0.9461   -0.4565 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9308   -0.1790   -0.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4335   -0.0891   -0.5031 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4902   -0.7932    0.7239 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7676    0.9716   -0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6759    1.0444    0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4506    0.0004    0.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9494   -0.0090    0.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2266   -0.7795   -1.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3678    0.8163   -0.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8983   -0.9610   -0.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5807   -0.8655    0.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0935   -1.8016    0.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2430   -0.1858    1.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3048    1.8494    0.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1195    2.0104   -0.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9889   -0.9526    0.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2588   -0.2682    1.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3642    0.9792    0.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2406   -0.7370   -1.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 20  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  2  3  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  2  3  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
118487

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
2
4
5
6
7
1
8

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.68
11 0.15
15 0.15
16 0.15
17 0.15
2 0.14
20 0.4
3 -0.29
5 -0.15
6 -0.15
7 -0.29
8 0.42

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
1 4 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
2

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0001CED700000004

>  <PUBCHEM_MMFF94_ENERGY>
5.9505

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10149128 111 9799691523410277458
10857977 72 17846777382244480720
11062470 55 18186525401374631892
14390081 3 11314310585203897933
177051 138 18337390444537332666
20281407 28 18343306937585099752
20651381 32 16950282909888729466
20653085 51 12252197263387125637
21293036 1 14562538391823591812
22485316 2 18409726257396762795
23235685 24 9439403505980999386

>  <PUBCHEM_SHAPE_MULTIPOLES>
158.77
6.25
1.04
0.8
0.59
0.1
-0.01
-2.63
-0.17
0.07
-0.02
-0.2
-0.08
-0.4

>  <PUBCHEM_SHAPE_SELFOVERLAP>
286.388

>  <PUBCHEM_SHAPE_VOLUME>
102.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
