14296
  -OEChem-04182411163D

 22 22  0     0  0  0  0  0  0999 V2000
   -0.0001    1.4024    0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -1.4023    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1434    0.6888    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1434   -0.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1435    0.6888    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1434   -0.6887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4153    1.4661    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4152   -1.4662   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4153    1.4659   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4152   -1.4661    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2128    2.5427    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0071    1.2423    0.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0062    1.2432   -0.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0060   -1.2427   -0.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0071   -1.2430    0.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2126   -2.5428   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0054    1.2429   -0.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2130    2.5425   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0080    1.2422    0.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2126   -2.5428    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0071   -1.2426   -0.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0061   -1.2430    0.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  2  4  2  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 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
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14296

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.62
10 0.14
2 -0.62
3 0.17
4 0.17
5 0.17
6 0.17
7 0.14
8 0.14
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
6 1 2 3 4 5 6 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
000037D800000001

> <PUBCHEM_MMFF94_ENERGY>
24.0071

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.227

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18266740379437050989
13380535 21 18338531788571519716
16945 1 18410575084663078918
193761 8 15744724871566871630
19973954 147 18410573985151477124
21040471 1 18410573976588156640
21501502 16 18410856563940031621
23402655 69 18341033204349354615
23552423 10 18333453148837066326
241688 4 18335701611287037528
2748010 2 18410855460128161959
29004967 10 18118407477789797307
5084963 1 18272933821051847675
68250623 7 18410860957686515043

> <PUBCHEM_SHAPE_MULTIPOLES>
195.83
3.6
2.02
0.6
0
0
0
0
0
0
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
399.561

> <PUBCHEM_SHAPE_VOLUME>
114.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$