59560541
  -OEChem-04252402363D

 15 16  0     0  0  0  0  0  0999 V2000
   -2.0432    2.2721    0.0012 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5887   -1.8471    0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2720   -0.2769   -0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8703   -1.5200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0112    0.4478   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3598   -0.8966    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9909    1.4575   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7156   -1.2196    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3388    1.1137   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7018   -0.2287    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3440    0.6980   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7298    2.5119   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0227   -2.2636    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1012    1.8865   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7512   -0.5088    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  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 11  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59560541

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.18
10 -0.15
11 0.49
12 0.15
13 0.15
14 0.15
15 0.15
2 -0.31
3 -0.31
6 0.31
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 3 acceptor
6 2 3 4 5 6 11 rings
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
038CD25D00000001

> <PUBCHEM_MMFF94_ENERGY>
32.5977

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.255

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18410576201365249308
12897270 3 18338515368990447660
13380535 76 18266734680331992677
16945 1 18410574036854634470
18185500 45 17906735056797802870
193761 8 18410575046066525446
19973954 147 18410576201518255620
21040471 1 18410575041961501184
21501502 16 18410011022466245196
23402655 69 18052803768448048501
23552423 10 18261111936744458374
23559900 14 18199759042861765582
241688 4 18050848015806620971
2748010 2 18339083657556575892
5084963 1 18201721764435286520
528886 8 18194678168425545248
66348 1 18410291393541395748

> <PUBCHEM_SHAPE_MULTIPOLES>
213.3
3.5
2.15
0.6
0.29
0.04
0
0.81
0
-0.82
0
0.03
0.04
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
459.881

> <PUBCHEM_SHAPE_VOLUME>
117.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$