6267
 OpenBabel05082101303D

 17 16  0  0  1  0  0  0  0  0999 V2000
   -2.6908   -0.4985    0.0246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6784   -1.4046    0.5421 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8221    0.6554    0.9611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6796    1.7786    0.4561 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0970   -1.2624   -0.2790 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7548    0.7574   -0.5916 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6487    0.4798   -1.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3322   -0.4899    0.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5681   -0.0158   -0.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4029    1.0870   -1.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5896   -0.2590   -1.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0923    1.3875   -1.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1400    1.4414    1.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6153    1.9776    0.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8774   -1.7994   -1.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7321   -1.6950    0.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0608   -1.3089    0.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 17  1  0  0  0  0
  2  8  2  0  0  0  0
  3  9  2  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  6  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6267

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
5
14
15
3
4
1
17
16
7
11
12
13
8
18
6
10
9

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.65
13 0.36
14 0.36
15 0.37
16 0.37
17 0.5
2 -0.57
3 -0.57
4 -0.99
5 -0.8
6 0.33
7 0.06
8 0.66
9 0.57

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <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>
0000187B0000000E

>  <PUBCHEM_MMFF94_ENERGY>
17.7644

>  <PUBCHEM_FEATURE_SELFOVERLAP>
35.581

>  <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 11596298028664330261
18185500 45 17822858700619572222
20711978 78 17917425398096450558
21040471 1 17755855316647704301
23552333 60 17604437412905749444
23552423 10 18113624447479483070
241688 4 17898571977609526682
24536 1 18336537244719853340
29004967 10 18341330110157089553
5084963 1 18188776032846377991

>  <PUBCHEM_SHAPE_MULTIPOLES>
157.65
2.75
1.42
0.91
0.29
0.09
0.08
-0.77
-0.19
0.11
-0.18
-0.24
0.19
0.15

>  <PUBCHEM_SHAPE_SELFOVERLAP>
303.919

>  <PUBCHEM_SHAPE_VOLUME>
95.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
