7499
  -OEChem-04192407233D

 20 20  0     1  0  0  0  0  0999 V2000
   -0.6120   -0.0057    0.1536 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1449   -1.2250   -0.3912 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1388    1.2931   -0.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5675   -1.2962    0.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6216    1.1949    0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2617    0.0319    0.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0186    0.0356   -0.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1041   -0.0285    0.4151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6341   -0.0949    1.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1939   -1.1735   -1.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3866   -2.1528   -0.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2523    2.1099    0.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0375    1.5773   -1.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1527   -2.0029   -0.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5403   -1.6891    1.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1905    2.1201    0.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3347    0.0366    0.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1588    0.1202   -1.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0959    0.0051   -0.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0264   -0.1150    1.4931 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  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  2  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  2  0  0  0  0
  7 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>
7499

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 0.14
16 0.15
17 0.15
18 0.15
19 0.15
20 0.15
3 0.14
4 0.14
5 -0.29
6 -0.29
7 -0.29
8 -0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 8 hydrophobe
6 1 2 3 4 5 6 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
00001D4B00000001

> <PUBCHEM_MMFF94_ENERGY>
2.477

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18186516631214801001
14325111 11 18339924917396549393
18185500 45 18342448279159755166
21040471 1 18195526119660840740
23235685 24 18410853308592373488
23552333 60 18342740689149549528
23552423 10 18043817489413918718
2748010 2 18051120407196480356
29004967 10 18333450928228074689
5084963 1 18343018882681574969

> <PUBCHEM_SHAPE_MULTIPOLES>
164.64
3.66
1.4
0.69
2.33
0.02
0
0
0.5
-0.67
-0.08
0.08
0.02
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
319.467

> <PUBCHEM_SHAPE_VOLUME>
97.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$