3458885
 OpenBabel05082101313D

 19 19  0  0  1  0  0  0  0  0999 V2000
   -2.4326   -0.9136    0.4369 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6075   -0.0371    0.4117 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2815    0.0829   -0.7401 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8047    1.1389    0.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7537   -1.1919   -0.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3015    0.8839    0.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1708    0.1271   -0.8452 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7957   -0.0902    0.5274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6341    2.1304   -0.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3801    1.1418    1.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846   -1.9532   -0.9838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2090   -1.6022    0.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4781    1.0916   -1.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5044   -0.6435   -1.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7250    1.3899    1.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8446    1.2005   -0.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5897   -1.0639    0.9703 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5419    0.6861    1.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7428   -1.0925   -0.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3458885

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
11
7
9
12
6
8
5
4
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.46
19 0.18
2 -0.41
3 -0.81
4 0.27
5 0.5
6 0.23
7 0.27
8 0.23

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

>  <PUBCHEM_CONFORMER_ID>
0034C7450000000B

>  <PUBCHEM_MMFF94_ENERGY>
16.4672

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18271809055174373361
11062470 55 15430032154043266438
12897270 3 8214142958393068314
12932764 1 17489861657520278814
14325111 11 18341331115469522170
14390081 3 16988843843537141200
20645464 45 17846783996494058078
20653085 51 12175625122045550386
20871998 184 18200878490562171479
21040471 1 18194981642530623157
23552423 10 17754749551747895013
29004967 10 16917079849215930215
369184 2 18272926124512417266

>  <PUBCHEM_SHAPE_MULTIPOLES>
167.35
4.76
1.18
0.87
3.64
0.02
0.05
0.3
-1.23
-0.77
-0.06
0.15
0.01
-0.03

>  <PUBCHEM_SHAPE_SELFOVERLAP>
295.575

>  <PUBCHEM_SHAPE_VOLUME>
113.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
