498459
  -OEChem-12282220583D

 15 15  0     0  0  0  0  0  0999 V2000
    0.4943    1.0210    0.1273 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7766    0.7495   -0.1698 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7188   -0.0059    0.5946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2856   -0.0892    0.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6114    0.0712   -0.6516 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5441   -1.1614    0.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8010   -0.5852   -0.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0131   -0.8830    1.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9141    0.8698    1.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3746    0.9577   -1.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6646    0.1256   -0.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4761   -0.8110   -1.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2794   -2.2083    0.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2195    1.9912    0.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7335   -1.0824   -0.4424 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 14  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  7 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
498459

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 0.3
13 0.15
14 0.27
15 0.15
2 -0.71
3 0.18
4 -0.33
6 -0.15
7 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 donor
1 2 acceptor
1 5 hydrophobe
5 1 2 4 6 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00079B1B00000002

> <PUBCHEM_MMFF94_ENERGY>
-0.0826

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
20096714 4 18338805618595880514
21040471 1 18337676446055866082
24536 1 18410578374855960771
29004967 10 18336554840915918027
5460574 1 8646772187951526667

> <PUBCHEM_SHAPE_MULTIPOLES>
134.09
3.04
1.03
0.74
1.42
0.04
-0.01
-0.08
-0.57
-0.39
0
0.26
0.02
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
267.864

> <PUBCHEM_SHAPE_VOLUME>
81

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$