1188
  -OEChem-04262418463D

 15 16  0     0  0  0  0  0  0999 V2000
   -0.2090   -2.6604    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9954    1.0526    0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7173    1.4160   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0788   -0.6662    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5971   -0.7967   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7283    1.5418   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7253   -0.4947   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5448    0.8645   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3471   -1.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8502    0.5965   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6388    0.5879    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8041    2.4268    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5785   -1.5458    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4147   -1.4004   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7098    0.7326    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 10  2  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  3 12  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 11 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1188

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.57
10 0.69
11 0.04
12 0.37
13 0.27
14 0.37
15 0.15
2 -0.57
3 -0.49
4 0.03
5 -0.49
6 -0.57
7 -0.24
8 0.29
9 0.71

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 donor
1 5 donor
3 4 6 11 cation
5 4 6 7 8 11 rings
6 3 5 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>
15

> <PUBCHEM_CONFORMER_ID>
000004A400000001

> <PUBCHEM_MMFF94_ENERGY>
16.8107

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.747

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18338232644246962159
14325111 11 18410575084816339041
16945 1 18266459797897927269
18185500 45 17258781949701417974
193761 8 17762056940380661541
20871998 184 17984147229555778558
21040471 1 18410574032549182628
23235685 24 18411413990565796109
23402655 69 18196356049752128229
23552423 10 17972316484820333444
23559900 14 18270974526978247404
241688 4 16969705482093019035
2748010 2 18410015454782707055
5084963 1 18130785624928699233
528886 8 18410851040675568033

> <PUBCHEM_SHAPE_MULTIPOLES>
194.71
3.27
2.02
0.56
0.22
1.11
0
-1.33
0
0.32
0
-0.02
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
429.267

> <PUBCHEM_SHAPE_VOLUME>
105

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$