74346
 OpenBabel05082101303D

 18 18  0  0  0  0  0  0  0  0999 V2000
   -0.4801    0.8964    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6385    0.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219    0.8411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5393    0.0449   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3053   -1.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1091   -1.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1346   -0.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8718    0.6648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9787    1.4893   -0.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9787    1.4892    0.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9865   -2.0483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7341   -2.1431    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1392   -0.7425    0.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0606    0.4827   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1392   -0.7425   -0.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0044    1.2913    0.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0042    1.2917   -0.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6606   -0.0938   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  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 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
74346

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1
3
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.28
11 0.15
12 0.15
2 -0.04
3 0.18
4 -0.04
5 -0.15
6 -0.15
8 0.18

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

>  <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>
0001226A00000003

>  <PUBCHEM_MMFF94_ENERGY>
0.8728

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 13470688139605622120
14325111 11 18410856576856685952
14390081 3 18272647952434336969
16714656 1 18408603677531321028
21040471 1 18410855468865834919
23235685 24 18410852144450468973
23402655 69 18124015864156794973
23552423 10 18116151250133829062
29004967 10 14056712452790369548
369184 2 15339123450543363430
5084963 1 18410292548834792432

>  <PUBCHEM_SHAPE_MULTIPOLES>
158.77
3.98
1.23
0.6
1.07
0.27
0
-0.9
0
-0.21
0
0.01
0.01
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
319.531

>  <PUBCHEM_SHAPE_VOLUME>
95.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
