5463238
 OpenBabel05082101313D

 20 19  0  0  0  0  0  0  0  0999 V2000
    0.2855    1.3481    0.4688 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6402   -0.2516    0.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2863   -0.8470    0.6117 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6897    0.1273   -1.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1437    0.1303    0.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1771   -0.4885    0.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2599    0.2712   -0.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6084   -0.2898   -0.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8529    0.6339    0.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4259   -0.9860    0.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1133   -1.7540    0.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2897   -1.1276    1.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6945    0.4760   -1.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4594   -0.7338   -1.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9906    0.9319   -1.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2308   -1.5707    0.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1946    1.3546   -0.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9509    0.0834   -1.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3281    0.0231    0.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6049   -1.3838   -0.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  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  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  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
  8 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5463238

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
2
13
3
12
9
6
5
14
11
16
15
7
8
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
16 0.15
17 0.15
3 0.06
5 0.49
6 -0.14
7 -0.29
8 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 4 hydrophobe
1 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <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>
5

>  <PUBCHEM_CONFORMER_ID>
00535CC600000002

>  <PUBCHEM_MMFF94_ENERGY>
3.7669

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 16630522942641333763
12897270 3 17749394762537624006
12932764 1 18410844474139921299
14325111 11 16226049998220163723
14390081 3 14201392777158480231
15310529 11 17676200252165412279
21293036 1 18412266163616683342
23552423 10 18045783377513065259
29004967 10 17275103937943950010
3248919 1 17603584106162376723
5460574 1 9871746918667400115

>  <PUBCHEM_SHAPE_MULTIPOLES>
158.77
5.2
0.95
0.9
2.47
0.01
0.12
-0.75
-1.43
-0.5
-0.07
-0.12
-0.16
-0.22

>  <PUBCHEM_SHAPE_SELFOVERLAP>
288.682

>  <PUBCHEM_SHAPE_VOLUME>
101.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
