12518
 OpenBabel05082101303D

 22 22  0  0  1  0  0  0  0  0999 V2000
   -0.5771   -1.6257   -0.7626 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0813    1.3698   -0.7287 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9136    0.1039    0.7885 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0266   -0.8682   -0.2947 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3650    1.4055    0.3913 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7502   -0.2831   -0.3709 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9530   -2.0025    0.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4423    2.3023   -0.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2920   -0.4019    1.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4675   -0.4146   -1.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0267    1.9004    1.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5949   -0.4215   -1.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3928   -0.2998    1.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9430   -1.6085    0.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5686   -2.5300    1.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001   -2.7352   -0.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3023    2.3854    0.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8102    1.9165   -1.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0660    3.3186   -0.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5520   -0.2595    1.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0833    0.3392    1.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7507   -1.3856    1.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  6  0  0  0
  5  8  1  0  0  0  0
  5 11  1  1  0  0  0
  6  9  1  0  0  0  0
  6 12  1  6  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
12518

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
7
8
6
9
3
2
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.46
13 0.36
2 -0.46
3 -0.9
4 0.5
5 0.5
6 0.46

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 3 cation
1 3 donor
6 1 2 3 4 5 6 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
000030E600000007

>  <PUBCHEM_MMFF94_ENERGY>
14.9665

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
16945 1 18409730698408771188
18185500 45 17620457439235552279
21040471 1 17619056678464705480
23552449 1 17977384932481426878
241688 4 17980461383164028425
2748010 2 18196360429884871070
29004967 10 18337956683934516994
5084963 1 17622158392144974669
528862 383 18339652242639042771
66348 1 17908412567965374438

>  <PUBCHEM_SHAPE_MULTIPOLES>
187.93
2.58
2.55
0.99
1.27
1.47
0.05
-1.04
0.19
-0.44
-0.09
-0.27
-0.23
0.38

>  <PUBCHEM_SHAPE_SELFOVERLAP>
328.433

>  <PUBCHEM_SHAPE_VOLUME>
123.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
