90246
 OpenBabel05082101313D

 20 19  0  0  0  0  0  0  0  0999 V2000
   -1.9525    0.6984    0.6085 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4418   -1.4619    0.6556 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7420    0.3880   -0.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2744    0.2304   -0.9312 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8380    1.3353    0.6973 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3672   -0.9626   -0.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6075   -0.3560    0.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2199    0.1284   -0.5448 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2996    0.8189   -1.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2049   -0.4386   -1.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1070    1.2023   -1.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    1.5220    0.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3527    0.9274    1.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3767    2.3018    0.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0026   -1.3598    0.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1819   -1.7039   -0.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4532   -0.8538   -0.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8905    0.2804   -1.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1413    0.6935   -0.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4260   -0.9335   -0.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  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
  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>
90246

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.37
2 -0.57
4 0.06
7 0.65
8 0.23

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 8 hydrophobe
3 3 5 6 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>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0001608600000003

>  <PUBCHEM_MMFF94_ENERGY>
10.3437

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

>  <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 17132116853251551629
12932741 1 18270414904510922726
12932764 1 18343309166921091813
14325111 11 18334859424419884501
14390081 3 18411134727977277833
21040471 1 18187654638360228710
23235687 12 17131841932305237789
24536 1 17970069057056521710
29004967 10 10663814178736743789
5084963 1 18335706013818491333

>  <PUBCHEM_SHAPE_MULTIPOLES>
162.62
4.1
1.27
0.95
1.99
0.06
0.05
0.24
0.37
-0.53
-0.32
0.09
0.01
0.06

>  <PUBCHEM_SHAPE_SELFOVERLAP>
282.057

>  <PUBCHEM_SHAPE_VOLUME>
109.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
