4173
 OpenBabel05082101303D

 21 21  0  0  0  0  0  0  0  0999 V2000
    3.2442    1.6056    0.2258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5991    1.7482    0.1562 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.5279    2.2472   -0.3730 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1967   -0.4404   -0.2311 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0443   -2.2168    0.2552 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4083    1.3893   -0.0745 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.3603    0.3426   -0.5832 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1591   -1.7971   -0.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0629    0.0354    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1391    0.8119    0.6383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8109   -1.0792    0.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3542   -2.6465   -0.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0186   -0.2984   -1.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1173    1.1402   -1.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5158    1.4233    1.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5166   -0.0297    1.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8625   -1.1274    0.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1235   -3.6850    0.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6906   -2.6344   -1.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1772   -2.3232    0.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8065    1.0514   -0.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 21  1  0  0  0  0
  2  6  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  8  2  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  2  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
M  CHG  2   2  -1   6   1
M  END
>  <PUBCHEM_COMPOUND_CID>
4173

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
10 0.28
11 0.08
12 0.18
17 0.15
2 -0.52
21 0.4
3 -0.52
4 0.05
5 -0.57
6 0.96
7 0.26
8 0.01
9 -0.07

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

>  <PUBCHEM_CONFORMER_ID>
0000104D00000002

>  <PUBCHEM_MMFF94_ENERGY>
21.8908

>  <PUBCHEM_FEATURE_SELFOVERLAP>
35.602

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 11993181401086241023
13380535 76 18338507560713640090
15076042 46 18263629822878107538
16945 1 18193286401490081799
193761 8 18410856516785529887
20871998 184 18125162894505687142
21040471 1 18336836303028754261
220403 375 18264187163203417260
2748010 2 18336277734306140639
54338 74 17834660974449010322

>  <PUBCHEM_SHAPE_MULTIPOLES>
214.4
3.22
2.97
0.68
1.55
0.81
-0.01
-1.85
-0.49
-0.16
0.13
0.13
0
0.31

>  <PUBCHEM_SHAPE_SELFOVERLAP>
437.877

>  <PUBCHEM_SHAPE_VOLUME>
125.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
