5362572
  -OEChem-10241502223D

 18 18  0     0  0  0  0  0  0999 V2000
   -2.8378    0.7264    0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3108   -0.8638    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1341    0.7118    0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5430    0.1808   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6157   -0.5310    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1398    1.5006   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9556   -0.1567   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2243    1.7082   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5906   -1.6596   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3991   -1.6167   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8297    2.3348   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1426   -2.5644    0.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9081   -1.8726   -1.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4729   -1.4077    0.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6361    2.7117   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0313   -2.1158    0.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0273   -2.1170   -0.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4922   -1.6654   -0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  5  2  0  0  0  0
  3  8  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
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5362572

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.57
10 0.06
11 0.15
15 0.15
2 -0.62
3 -0.62
4 0.4
5 0.48
6 -0.15
7 0.42
8 0.16
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
3 2 3 5 cation
6 2 3 4 5 6 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0051D38C00000001

> <PUBCHEM_MMFF94_ENERGY>
22.1334

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18121778589204462391
12932764 1 17631452431038342833
14128692 85 18410580565331564054
16945 1 18338516335289686244
17990270 104 18409729603223973602
19973954 147 18409731806811137265
20871998 22 18270970016318295142
21040471 1 17906171011791472164
23552423 10 18334298703174668711
2748010 2 18410854386407514903
29004967 10 18409449219174120544
5084963 1 17984712378558575681

> <PUBCHEM_SHAPE_MULTIPOLES>
189.96
3.84
1.91
0.59
1.03
0.03
0
1.35
0
-0.5
0
-0.01
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
390.333

> <PUBCHEM_SHAPE_VOLUME>
108.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
