2153
  -OEChem-06042102303D

 21 22  0     0  0  0  0  0  0999 V2000
   -0.4586    2.7181    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4695   -1.5249   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1456   -1.4090    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4928    0.6039   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1381    1.2470   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2775   -0.9780    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9676   -0.5796   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8536    0.7838   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3850    1.4926   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4424   -0.8370   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0267   -2.8565    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8288    1.1905    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9591    0.1491    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4315    2.2150    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5848   -3.1483   -0.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9352   -3.3753    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5853   -3.1481    0.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8044    2.2826    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3655    0.8410    0.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3668    0.8410   -0.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0359    0.2409    0.0010 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 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2153

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.57
10 0.69
11 0.3
12 0.3
13 0.04
14 0.27
2 -0.57
21 0.15
3 -0.42
4 -0.42
5 0.03
6 -0.57
7 0.29
8 -0.24
9 0.71

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 5 donor
3 5 6 13 cation
5 5 6 7 8 13 rings
6 3 4 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>
0000086900000001

> <PUBCHEM_MMFF94_ENERGY>
19.6157

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.561

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18266458715508146407
11206711 2 18337388365482706191
13140716 1 18410855442974673353
13380535 76 18265609892758545043
16945 1 18194682562076654244
193761 8 17834395622774169607
20588541 1 18339083662036224325
21040471 1 18410575119307686368
22802520 49 18129681698333213990
2334 1 18338797921956457219
23402539 116 18199453523539890678
23463225 33 18335419036872571426
23552423 10 18260832613519911294
23559900 14 18343306947309073902
241688 4 18410854382128424057
2748010 2 18410857684958150983
5084963 1 18130509724835564474
528886 8 18411132515625768553
66348 1 18410572864170268163

> <PUBCHEM_SHAPE_MULTIPOLES>
235.87
3.57
2.67
0.57
0.2
0.72
0
-0.55
0
-0.6
0
0
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
510.178

> <PUBCHEM_SHAPE_VOLUME>
130.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
