7280821
  -OEChem-05112404593D

 22 23  0     1  0  0  0  0  0999 V2000
   -0.2563   -2.0103    0.1558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7074    1.3302    0.4856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0456    1.5991    1.1425 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.8872    2.4199   -0.7787 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2020   -0.5423    0.0893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3653   -0.1395   -0.7896 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4812   -1.5679   -0.4766 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6905   -1.2141    0.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0305    0.2476   -0.7673 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3458    0.2485    0.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6363   -0.9406   -0.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3177    1.5470   -0.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9019   -1.0291    0.3725 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9164    0.0518    0.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7200   -2.1718   -1.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5937   -1.4683    1.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6616   -1.5376    0.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3687    0.2594   -1.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2105   -1.9288    0.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9272    0.7251    1.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7691    0.6257   -0.7164 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4051   -0.9727    0.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  2  0  0  0  0
  3 12  1  0  0  0  0
  4 12  2  0  0  0  0
  5 14  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 18  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
M  CHG  1   3  -1
M  END
> <PUBCHEM_COMPOUND_CID>
7280821

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.33
10 0.58
11 -0.06
12 0.91
13 -0.29
14 0.42
19 0.15
2 -0.57
22 0.4
3 -0.9
4 -0.9
5 -0.68
6 -0.59
7 0.48
8 0.05
9 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 5 donor
3 3 4 12 anion
7 1 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
006F18B500000001

> <PUBCHEM_MMFF94_ENERGY>
38.691

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.657

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18341887464205902754
12382932 28 18338797810261128843
12423570 1 14893562117216346703
12524768 44 18198622138019712495
12696612 119 18337114573944057295
13024252 1 14851891309223053983
13132413 78 18412266137958052084
14128692 85 18336546135222859366
14993402 34 18410285900373182927
15375462 189 18040715861680442810
16945 1 18337396049031817151
193761 8 17832706047064731526
207724 885 18407758157389790384
21501502 16 18051136087964127679
22112679 90 17486491791831051519
22802520 49 17842857537519032518
23402539 116 18341883079239881718
23419403 2 15323264167833576183
23463225 33 18335700520803239462
23552423 10 17902509620716711063
23559900 14 18343580721393825538
2748010 2 18196097642432561511
5084963 1 18191013698260328167
528886 8 18337665330464265290
58734987 51 18343021099132593528
7364860 26 18053382386035547884
75552 356 18413671296638097346

> <PUBCHEM_SHAPE_MULTIPOLES>
253.79
4.42
2.09
0.83
2.89
0.64
0
-0.96
0.6
-0.22
-0.01
-0.1
0.17
-0.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
540.119

> <PUBCHEM_SHAPE_VOLUME>
139.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$