5429
  -OEChem-04262418023D

 21 22  0     0  0  0  0  0  0999 V2000
    1.0169    2.5593    0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2233    0.7239    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0485   -0.2897   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4263   -0.7738   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0941    1.6022   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6813   -2.0534    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7793    0.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0389   -0.8897    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3079    1.5577   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0066    0.5172   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9378   -1.6570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2674   -1.9623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2847    0.4546   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8008   -2.3089    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5100    2.5297    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0485   -2.5526    0.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0476   -2.5534   -0.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3287   -1.7011   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3153    1.0747   -0.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3154    1.0741    0.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291   -0.2394   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 10  2  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5429

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.57
10 0.69
11 0.04
12 0.3
13 0.26
14 0.15
15 0.37
2 -0.57
3 0.05
4 -0.42
5 -0.49
6 -0.57
7 -0.24
8 0.29
9 0.71

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0000153500000001

> <PUBCHEM_MMFF94_ENERGY>
21.7734

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.562

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18410575050308634791
11132069 177 18410849967329317976
11206711 2 18336828713842816991
12382932 28 18411417284837198562
12423570 1 10933641856949270793
12524768 44 18198628735142129103
16945 1 18410855438732615493
193761 8 17978510063425417733
20588541 1 18410294670553846381
21040471 1 16609134911866691874
21501502 16 18265054819764530141
22802520 49 18057906653140570670
2334 1 18050287269250829261
23402655 69 18268977731851385845
23463225 33 18335134263809337906
23552423 10 18263644133418863773
23559900 14 18342748438378613308
241688 4 17906172854131781081
2748010 2 18194116554228058445
5084963 1 17986679383301531922
528886 8 18411414012151188178
53812653 166 18342452664448088544
63268167 104 18411139095663443561
66348 1 18411698755481894930

> <PUBCHEM_SHAPE_MULTIPOLES>
235.87
3.94
2.41
0.57
0.13
0.19
0
-0.13
0
0.01
0
-0.02
-0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
510.074

> <PUBCHEM_SHAPE_VOLUME>
130.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$