12473
  -OEChem-06042102343D

 13 13  0     0  0  0  0  0  0999 V2000
    2.0093   -1.1978    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2132    1.0661    0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7272   -1.0687   -0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0392    0.0673   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8118    1.1505   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0545   -0.7272    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1364    0.6477    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4682    0.0621   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3708   -2.0146   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5170    2.1910   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8196   -1.4906    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0508    1.2242    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9900   -1.1702    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12473

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.65
10 0.15
11 0.15
12 0.15
13 0.5
2 -0.57
3 0.03
4 -0.24
5 -0.15
6 -0.3
7 -0.15
8 0.81
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
000030B900000001

> <PUBCHEM_MMFF94_ENERGY>
5.6939

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.503

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18193831763557532161
12897270 3 18338800125417254460
14390081 3 18272086144984550816
18185500 45 18337672052103849271
20096714 4 18337391539184047057
21040471 1 18410573968029714661
23552423 10 18260832587560424302
24536 1 18339065034641716304
29004967 10 18188496890142404145
369184 2 18410852161767397329
5084963 1 18271520879990678129

> <PUBCHEM_SHAPE_MULTIPOLES>
147.92
3.12
1.27
0.58
0.59
0.02
0
0
0
0.08
0
-0.05
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
309.242

> <PUBCHEM_SHAPE_VOLUME>
84.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
