204
 OpenBabel05082101303D

 17 17  0  0  1  0  0  0  0  0999 V2000
   -0.9971   -2.4396    0.1317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6655    1.7949   -0.4401 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5176    1.1777    0.7356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6113    1.0028    0.3514 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1891   -0.5051   -0.1718 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1680   -0.4705   -0.2526 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3588   -0.1892   -0.9057 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0090   -0.2701    0.5977 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0876   -1.2201    0.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9091    0.8787   -0.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    0.2405   -0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2126   -0.3727    1.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1645    1.8957    0.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1967   -1.2798   -0.8291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0372   -0.8602   -0.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2132   -0.9640   -1.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2679    0.2608   -0.9241 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 11  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  7 11  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  1  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
204

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
3
2
5
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.57
10 0.69
11 0.69
13 0.37
14 0.37
15 0.37
16 0.37
17 0.37
2 -0.57
3 -0.57
4 -0.73
5 -0.73
6 -0.49
7 -0.8
8 0.66
9 0.57

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
000000CC00000003

>  <PUBCHEM_MMFF94_ENERGY>
20.1215

>  <PUBCHEM_FEATURE_SELFOVERLAP>
40.748

>  <PUBCHEM_SHAPE_FINGERPRINT>
12716758 59 18411416224080535578
12897270 3 18201719539758375588
12932741 1 18131355241130280244
12932764 1 18410017662754671402
14325111 11 18336827498319527497
14390081 3 18411131433320610960
15775835 57 18114747023224024364
16945 1 18335416928091095363
18380122 1 17769088287391497384
19973954 147 18266742557307593560
20201158 50 17917715669334916902
20645477 56 18409452496545682900
20653085 51 18260559904481988840
21040471 1 18336540534416745747
23552423 10 18189335839247800306
23559900 14 18271529702993039030
369184 2 18341612650280447434
6333449 129 18411979186871320889
81228 2 18192429886380005675

>  <PUBCHEM_SHAPE_MULTIPOLES>
188.84
4.28
1.76
0.74
2.76
0.58
0
-1.38
0.91
-1.24
-0.04
0.27
-0.06
0.41

>  <PUBCHEM_SHAPE_SELFOVERLAP>
388.558

>  <PUBCHEM_SHAPE_VOLUME>
108.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
