918947
  -OEChem-05181309243D

 21 22  0     0  0  0  0  0  0999 V2000
    1.4524    1.3342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1859   -2.7619    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8872    2.8376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1841   -0.7150   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2682    0.6931    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0690   -1.3510    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9190    1.4203    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2403   -0.5991   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1648    0.7882   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3789   -1.4473    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6005   -0.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5822    0.5904   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2149   -1.0799   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0830    1.3704   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4039   -2.5322    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5344   -1.3395    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5065    1.1587   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1078   -3.1795    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3806   -3.3689    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7502    3.3649    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0025    3.3185    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 12  2  0  0  0  0
  2  6  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3  7  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4 10  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
918947

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.62
10 -0.15
11 -0.15
12 0.16
13 0.15
14 0.15
15 0.15
16 0.15
17 0.15
18 0.4
19 0.4
2 -0.9
20 0.4
21 0.4
3 -0.9
5 0.31
6 0.1
7 0.1
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 cation
1 2 donor
1 3 cation
1 3 donor
6 1 4 5 10 11 12 rings
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
6

> <PUBCHEM_CONFORMER_ID>
000E05A300000001

> <PUBCHEM_MMFF94_ENERGY>
58.6888

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.551

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18338799030052770823
11206711 2 18266178340022120940
12423570 1 17677326242129476909
12524768 44 18342181093433951159
16945 1 18410575071983937830
18185500 45 18266460003977359663
193761 8 17834113426511998049
20871998 184 18201159948295586007
21040471 1 18194402186891185184
2334 1 18050286169796963906
23552423 10 18188772893467942606
23559900 14 17551236165135569606
241688 4 18266457792058549123
2748010 2 18124031488376762094
5084963 1 17986948557449481426
528886 8 18411695525693005163
66348 1 18410293575331911142

> <PUBCHEM_SHAPE_MULTIPOLES>
232.01
3.3
2.55
0.6
1.21
0.04
0
-0.06
0
-0.98
0
0.01
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
512.162

> <PUBCHEM_SHAPE_VOLUME>
123.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$