7501
  -OEChem-04162412413D

 16 16  0     0  0  0  0  0  0999 V2000
    0.5487   -0.2144    0.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3364   -1.2879    0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0619    1.0927    0.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7083   -1.0543   -0.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3101    1.3263    0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1952    0.2528   -0.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9794   -0.4580    0.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9601    0.3428   -0.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0255   -2.3133   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7226    1.9510    0.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3977   -1.8900   -0.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6899    2.3438    0.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2635    0.4346   -0.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2727   -1.3927    0.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9982    0.0502   -0.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7608    1.2784   -0.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  2  0  0  0  0
  3 10  1  0  0  0  0
  4  6  2  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  2  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
M  END
> <PUBCHEM_COMPOUND_CID>
7501

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 0.03
10 0.15
11 0.15
12 0.15
13 0.15
14 0.15
15 0.15
16 0.15
2 -0.15
3 -0.15
4 -0.15
5 -0.15
6 -0.15
7 -0.18
8 -0.3
9 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <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>
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>
00001D4D00000001

> <PUBCHEM_MMFF94_ENERGY>
21.2564

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18340475781100906080
12897270 3 18411982472774412612
14325111 11 18410293571337682656
14390081 3 18413103970371620168
16714656 1 18411983563363789791
16945 1 18411976970610076465
18185500 45 18334853943677656834
20645464 45 17774705542026768650
21040471 1 18195804076832502193
23235685 24 18340201899753156841
23402655 69 18124013652343667565
23552423 10 18261675857376676578
2748010 2 18051122893871820231
29004967 10 16128656349216716762
369184 2 15574712504054599536
5084963 1 18270115699935594410

> <PUBCHEM_SHAPE_MULTIPOLES>
164.64
3.44
1.39
0.63
2
0.04
0
0.18
-0.26
-0.5
0.01
0.03
0
-0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
337.893

> <PUBCHEM_SHAPE_VOLUME>
90.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$