72990
  -OEChem-05181321543D

 20 20  0     0  0  0  0  0  0999 V2000
   -2.5170    1.4782    0.5390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8802   -0.5107   -0.4999 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0283    1.3601   -0.0767 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0846    0.1055   -0.0081 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0382   -2.2615    0.1064 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1062    2.4491   -0.1206 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0300   -1.0432    0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6434    0.1912   -0.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3499   -1.0248    0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8138   -2.3080    0.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3701    1.2455   -0.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0930    0.3187   -0.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2161   -3.1800    0.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6020   -2.2458    0.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2600   -2.5252   -0.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9186   -2.7589    0.9843 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8795   -2.8654   -0.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1162    2.4147   -0.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6143    3.3309   -0.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4950    1.5546    0.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 20  1  0  0  0  0
  2 12  2  0  0  0  0
  3  8  1  0  0  0  0
  3 11  2  0  0  0  0
  4  9  2  0  0  0  0
  4 11  1  0  0  0  0
  5  9  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 11  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
72990

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.65
10 0.14
11 0.72
12 0.63
16 0.4
17 0.4
18 0.4
19 0.4
2 -0.57
20 0.5
3 -0.62
4 -0.62
5 -0.9
6 -0.9
7 -0.14
8 0.4
9 0.41

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 5 donor
1 6 donor
3 1 2 12 anion
4 3 4 6 11 cation
6 3 4 7 8 9 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
9

> <PUBCHEM_CONFORMER_ID>
00011D1E00000002

> <PUBCHEM_MMFF94_ENERGY>
53.842

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.578

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 14383021880044420551
13380535 76 18265325295256162234
16945 1 18410577313782793050
18185500 45 17979354162143925963
193761 8 18338237192665061026
20510252 161 17621606441835225592
21040471 1 18338518650350872832
2334 1 17905327677872379380
23552423 10 18410855451749223869
23559900 14 18269293356540309252
241688 4 17906451030784553010
2748010 2 18049433747743157012
5084963 1 18201714016462042515
63268167 104 18338799996526037513
66348 1 18410294752216344751

> <PUBCHEM_SHAPE_MULTIPOLES>
215.29
3.38
2.55
0.61
1.15
0.44
0
-0.86
-0.1
-1.05
0.12
0.1
-0.01
-0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
453.785

> <PUBCHEM_SHAPE_VOLUME>
119.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$