7492
  -OEChem-10091907283D

 16 16  0     0  0  0  0  0  0999 V2000
   -3.4227    1.0977    0.0002 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.4229    1.0977    0.0003 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.4230   -1.0975   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4230   -1.0975    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8146    0.0000    0.0001 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8146    0.0001    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.3949   -0.0002    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3949    0.0001   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6977    1.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6972    1.2080   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6973   -1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976   -1.2081   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2080    2.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2074    2.1678   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2077   -2.1681    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2080   -2.1680   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
M  CHG  4   1  -1   2  -1   5   1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
7492

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.52
10 -0.15
11 -0.15
12 -0.15
13 0.15
14 0.15
15 0.15
16 0.15
2 -0.52
3 -0.52
4 -0.52
5 0.91
6 0.91
7 0.13
8 0.13
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
00001D4400000001

> <PUBCHEM_MMFF94_ENERGY>
37.5932

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.686

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18411139138428370087
11062470 55 18411138034653605377
11132069 177 18412537695817982808
12032990 46 18410580586516509891
14325111 11 18410856568229756640
14993402 34 18410856589704560916
16945 1 18410856559639789574
18186145 218 18186518778577194646
193761 8 17545883724279709726
20645476 183 17896339054504597118
23235685 24 18410851062081735140
23402539 116 18272359859129047814
23402655 69 18196919008400855733
23463225 33 18336544924131934386
23552423 10 18189053268996296510
2748010 2 18122343750733660214
528886 8 18411412895617881803

> <PUBCHEM_SHAPE_MULTIPOLES>
213.52
5.52
1.46
0.57
0
0
0
0
0
0
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
450.621

> <PUBCHEM_SHAPE_VOLUME>
120.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$