62069
 OpenBabel05082101303D

 20 20  0  0  0  0  0  0  0  0999 V2000
   -0.1921   -1.0734   -0.1960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1245    1.1870   -0.1696 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8625    0.1071   -0.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3110    0.0093   -0.5288 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0985   -0.6906    0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1350    0.6815    0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1260   -0.0381    0.7716 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0948   -1.7562    0.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2880    1.5735    0.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6404    0.8712   -1.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5354   -0.8839   -1.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8468   -0.9076    1.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1949   -0.1037    0.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9547    0.8609    1.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1258   -2.3844   -0.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0965   -1.3457    0.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8496   -2.3914    1.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9847    2.6245    0.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7616    1.3949    1.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0342    1.4090   -0.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  2  0  0  0  0
  2  6  1  0  0  0  0
  3  4  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  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
62069

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.28
2 -0.57
3 0.3
4 0.18
5 -0.04
6 0.05
8 0.18
9 0.18

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
0000F27500000002

>  <PUBCHEM_MMFF94_ENERGY>
0.5479

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
12932741 1 17749381534312691503
161256 15 18336828602337184332
16945 1 18410567409741254300
20653091 64 18337676312864368456
20871998 22 18054796083026766406
21040471 1 18194678404791086812
23552333 60 18273501156229980536
23552423 10 18335417945956140102
2748010 2 18051680054409741286
29004967 10 18186802491274161849

>  <PUBCHEM_SHAPE_MULTIPOLES>
174.37
3.9
1.59
0.72
2.4
0.14
0.04
-0.02
0.72
-1.51
0.08
0.28
0
0.04

>  <PUBCHEM_SHAPE_SELFOVERLAP>
349.828

>  <PUBCHEM_SHAPE_VOLUME>
106

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
