14272
  -OEChem-12282220533D

 15 15  0     0  0  0  0  0  0999 V2000
    1.3013   -1.3322    0.0174 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5439    0.2275    0.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3430    1.2937    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188   -1.0547    0.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7084    1.0483   -0.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9747    0.4510    0.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1327   -0.2705   -0.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9480   -0.3631   -0.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0133    2.3207   -0.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6440   -1.9381    0.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4182    1.8636   -0.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2791    1.3838    0.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1874   -0.5153   -0.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9895   -0.0829   -0.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7356   -1.2980   -0.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  6  1  0  0  0  0
  3  5  2  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14272

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.62
10 0.15
11 0.15
12 0.15
13 0.15
14 0.15
15 0.15
2 0.03
3 -0.15
4 0.16
5 -0.15
6 -0.18
7 0.16
8 -0.3
9 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 8 hydrophobe
6 1 2 3 4 5 7 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>
000037C000000001

> <PUBCHEM_MMFF94_ENERGY>
21.2282

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18409164428793796277
14128692 85 18272371949177240207
14325111 11 18410293652942152229
18185500 45 18341612564412736891
21040471 1 18265898153746569176
23402655 69 18267287761031323821
23552423 10 18262244296023605839
29004967 10 18334581221881225393
5084963 1 18413952788747314881

> <PUBCHEM_SHAPE_MULTIPOLES>
159.66
3.41
1.34
0.63
1.92
0.04
0
0.16
-0.27
-0.47
0.01
0.05
-0.01
-0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
327.448

> <PUBCHEM_SHAPE_VOLUME>
91.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$