7668
  -OEChem-04242417123D

 21 21  0     0  0  0  0  0  0999 V2000
    1.5105   -0.0113    0.6797 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4023   -0.0127   -0.5697 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0588   -0.0048    0.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8801    0.0154   -0.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6150    1.2063    0.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6251   -1.2098    0.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9726    1.2126   -0.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9827   -1.2034   -0.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6564    0.0077   -0.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7464    0.8612    1.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7416   -0.8863    1.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1958   -0.9032   -1.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1703    0.8570   -1.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1278    0.9147    0.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1554   -0.8597    0.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4898    0.0126   -1.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0932    2.1518    0.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1112   -2.1600    0.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4972    2.1555   -0.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5152   -2.1415   -0.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7133    0.0126   -0.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  2  0  0  0  0
  6 18  1  0  0  0  0
  7  9  2  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7668

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 0.14
17 0.15
18 0.15
19 0.15
20 0.15
21 0.15
3 -0.14
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 4 hydrophobe
6 3 5 6 7 8 9 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>
1

> <PUBCHEM_CONFORMER_ID>
00001DF400000001

> <PUBCHEM_MMFF94_ENERGY>
15.1747

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 15482673467967154994
12716758 59 18412260631862414410
12897270 3 18411981373194212982
12932764 1 18411134740714181618
13024252 1 17603871113157210731
14128692 85 18265616665816371989
14325111 11 18409167675783758152
15775835 57 17967814899248002620
16714656 1 18410855460386624657
16945 1 18410564085599967619
20201158 50 17917996061932480638
20645464 45 17845068792661666842
20653085 51 18040729034334596260
21040471 1 18194951964243252337
21293036 1 18408316696701910205
23235685 24 18410852123223571861
23552423 10 18188768490920690336
2748010 2 18049989293341797435
29004967 10 16343703239871128858
369184 2 18411138034658711290

> <PUBCHEM_SHAPE_MULTIPOLES>
185.22
4.92
1.27
0.74
4.56
0
0.02
0.02
-0.9
-0.84
0.01
0.14
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
370.696

> <PUBCHEM_SHAPE_VOLUME>
105.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$