5473385
  -OEChem-04262408133D

 16 17  0     1  0  0  0  0  0999 V2000
    0.2170   -2.8955    0.3646 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8555    1.3526    0.0431 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1509   -0.5078   -0.2099 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5530    1.6506    0.2915 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5853   -0.9144   -0.0346 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1161    0.8776    0.0362 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7426   -0.3231   -0.5929 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4717    1.0418   -0.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2542   -1.3327   -0.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8410    0.3754    0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5170    0.6755    0.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6544   -0.2973   -1.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1230    2.3018    0.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5526    0.8935    0.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2916    1.8759    0.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9226    0.2629    0.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  2 13  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  2  0  0  0  0
  4  8  2  0  0  0  0
  4 11  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 10  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  9  1  0  0  0  0
  7 12  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5473385

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.38
10 0.55
11 0.6
13 0.4
14 0.06
15 0.4
16 0.4
2 -0.5
3 -0.7
4 -0.66
5 -0.66
6 -0.85
7 0.37
8 0.44
9 0.53

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 donor
1 6 donor
3 3 4 11 cation
4 2 5 6 10 cation
5 3 4 7 8 11 rings
6 2 5 7 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>
11

> <PUBCHEM_CONFORMER_ID>
0053846900000002

> <PUBCHEM_MMFF94_ENERGY>
36.431

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.695

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18337669720095025607
12423570 1 10906020093450938702
13380535 76 18270113638520071382
14325111 11 18411981381768602589
16945 1 18338232644120237997
18185500 45 17546169597382273611
193761 8 17617661402577806629
20645476 183 17896620512306550950
20871998 184 17839469126012814278
21040471 1 18338239387324472276
23235685 24 18412259545093458436
23552423 10 17975426710740914782
23559900 14 18270132309666495996
241688 4 17185314236184993682
2748010 2 18337958990368735199
5084963 1 18202565111244205113
528862 383 18117269268438294483

> <PUBCHEM_SHAPE_MULTIPOLES>
205.32
3.17
2.42
0.65
0.81
2.02
-0.01
-1.48
0.12
-0.1
0.36
-0.07
0.07
0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
433.105

> <PUBCHEM_SHAPE_VOLUME>
118

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$