14462
  -OEChem-09042102473D

 29 28  0     1  0  0  0  0  0999 V2000
   -1.2166    0.0956    0.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1906   -0.5963    0.2964 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4062    0.3907    0.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4667    1.1278    1.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3540   -0.9477    0.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3479    0.8174   -1.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4540   -1.7445   -0.6953 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6344    1.2349   -0.8912 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7001   -0.3779    0.6811 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1429   -1.0772    1.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2516    1.0748    1.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7765    1.9751    1.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4802    1.5417    1.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3564    0.6681    2.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2578   -1.5571    1.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3644   -1.6182   -0.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3374   -0.4636    0.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9009    1.8114   -1.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4066    0.9891   -1.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9410    0.2327   -2.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5852   -1.3898   -1.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3458   -2.3166   -0.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3635   -2.4706   -0.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691    1.5975   -0.9284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0215    2.1376   -0.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4590    0.6800   -1.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4955    0.3218    0.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0639   -0.9450   -0.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5605   -1.0655    1.5217 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
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14462

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
2
1
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
0

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
0000387E00000003

> <PUBCHEM_MMFF94_ENERGY>
30.9102

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.231

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 8860735991038779537
12932741 1 15140963993017831152
137420 1 12994823729442149805
15775835 57 18188217622895266012
16945 1 18040987483843835987
18185500 45 17685495742398991710
21040471 1 18202290212057713834
21922407 69 18268452224694830937
23235685 24 18343018869812516840
23235687 12 18260555497792633257
23552423 10 18340500966689286007
24536 1 18270117907474924971
29004967 10 13326576297483454026
369184 2 17274812571530871802
5084963 1 18261387871070841586

> <PUBCHEM_SHAPE_MULTIPOLES>
185.22
3.19
1.51
1.18
0.72
0.28
0.09
0.03
-0.52
-0.04
0.26
-0.16
-0.32
-0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
335.518

> <PUBCHEM_SHAPE_VOLUME>
123.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$