27559
  -OEChem-04192421303D

 31 33  0     0  0  0  0  0  0999 V2000
    0.2931    1.4557    0.0767 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6276   -0.6598   -0.1215 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8455    0.7163    0.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4894   -0.6189    0.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1904    1.3405    0.3861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4415   -1.7529    0.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9307   -0.6810    0.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3897    0.6309   -0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2248    0.6895   -0.5358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6477   -1.6984   -0.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3579    2.9007   -0.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8735   -1.7298    0.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7408    0.9469   -0.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2281   -1.4296   -0.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6532   -0.1102   -0.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5210    1.2708    1.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1660    2.4083    0.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9187   -2.7014    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7787   -1.7738    1.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1270    1.3130   -0.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8898    0.6951   -1.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3327   -1.6108   -1.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1664   -2.6614   -0.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4989   -0.8851   -0.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1225    3.1983   -0.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1641    3.3308    0.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3890    3.2540   -0.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5608   -2.7653    0.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0925    1.9668   -0.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9550   -2.2365   -0.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7098    0.1017   -0.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 24  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 10  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  2  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  1  0  0  0  0
 12 28  1  0  0  0  0
 13 15  1  0  0  0  0
 13 29  1  0  0  0  0
 14 15  2  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
27559

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 0.05
10 0.27
11 0.26
12 -0.15
13 -0.15
14 -0.15
15 -0.15
2 -0.9
24 0.36
28 0.15
29 0.15
3 -0.33
30 0.15
31 0.15
4 -0.18
5 0.18
6 0.18
8 -0.15
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 cation
1 2 cation
1 2 donor
5 1 3 4 7 8 rings
6 7 8 12 13 14 15 rings
7 2 3 4 5 6 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
00006BA700000001

> <PUBCHEM_MMFF94_ENERGY>
26.6626

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.569

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18409726291751492757
10967382 1 18338517559418506762
11132069 177 18340199709277475672
11206711 2 18336552732108009847
11471102 20 18338230570046789935
116883 192 18126289636315868782
12032990 46 18410862044344895978
13140716 1 18338238167638273594
13380535 76 18409729538994870338
14144814 61 18411139116990593451
15196674 1 18410573976624962999
15442244 35 18194119612424238226
15536298 74 18343301470561184882
16945 1 18193843862322142691
18186145 218 18114460059168307311
193761 8 17833834150336964466
19591789 44 16468130237621873641
200 152 18059851761833971599
20201158 50 18410011056683753615
21267235 1 18410866446686627682
21501502 16 18411140212412930146
221490 88 18192155003919715739
22213442 358 18340485655193835015
2334 1 18410296938481415962
23402539 116 18270389499642223446
23402655 69 18410570648162510949
23463225 33 18410293584164666254
23552423 10 18193839468834329877
23559900 14 18341607054745338130
25 1 18115859707975205893
2748010 2 18411423950969235586
3071541 158 18261392303393071916
3312278 4 18410296925501542546
335352 9 17978510832240427358
34934 24 18410566280217589962
5104073 3 18410573985156785355
528886 8 18410570678306325202
63268167 104 18408604751521149441
7364860 26 18197777914942539264
81228 2 18265906756687486624
8809292 202 18261396710166778083
9709674 26 18411986862105051190

> <PUBCHEM_SHAPE_MULTIPOLES>
298.73
5.63
2.42
0.69
0.02
0.87
0
-1.47
-0.85
-0.15
0.04
-0.12
-0.03
-0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
650.013

> <PUBCHEM_SHAPE_VOLUME>
162.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$