11359
  -OEChem-04242416373D

 19 20  0     0  0  0  0  0  0999 V2000
   -1.0060   -1.4031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498   -2.2265    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3317    0.9105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0363   -0.4689   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3020   -0.8521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7057    1.8583    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6788    1.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3336    0.0901   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0355    1.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6802    0.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2936   -0.9885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4832    2.9231    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9551    2.3486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3740   -0.2252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8342    2.1825    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7267    0.6173    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0324   -1.7832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6222   -2.5040   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9208   -2.9275   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 11  2  0  0  0  0
  2  5  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  2  0  0  0  0
  6 12  1  0  0  0  0
  7 10  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11359

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.62
10 -0.15
11 0.16
12 0.15
13 0.15
14 0.15
15 0.15
16 0.15
17 0.15
18 0.4
19 0.4
2 -0.9
4 0.31
5 0.1
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
00002C5F00000001

> <PUBCHEM_MMFF94_ENERGY>
42.7012

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.403

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 17967813846786083188
12524768 44 18339081488687892055
12897270 3 18338234972055913485
16945 1 18410575106227755077
17990270 104 18410292484442015930
18185500 45 18411418401502198022
193761 8 15456213329818616737
19973954 147 18410858737383471929
20201158 50 18409443691614520431
21040471 1 17906172111366280036
23402655 69 18341035364565189949
23463225 33 18334569153550670248
23552423 10 18335424581622492631
241688 4 17977948977625063720
2748010 2 18194398888066190677
5084963 1 17986400103142630848
528886 8 18267017434903086976
63268167 104 18410858715871829313
66348 1 18411420570455420781
7364860 26 18343863295127790002

> <PUBCHEM_SHAPE_MULTIPOLES>
216.41
3.45
2.05
0.6
0.82
0.33
0
0.01
0
-0.64
0
0
-0.03
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
477.325

> <PUBCHEM_SHAPE_VOLUME>
115.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$