5280404
  -OEChem-04262405473D

 19 18  0     0  0  0  0  0  0999 V2000
    0.9595    1.7703    1.0131 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2310    1.5382   -1.2488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8982    0.5363    0.4377 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7015   -0.7087   -1.1145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9704   -1.3888   -0.3484 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8662   -0.1391    1.0884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4051    0.2490   -0.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0815   -1.1487    0.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6827    0.6571   -0.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1570   -1.6486    0.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6819    1.2414   -0.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8812   -0.2087   -0.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3220   -0.7498    0.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8759   -1.8712    0.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8891    1.7143   -0.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3400   -2.6961    0.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6766    2.4380    0.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7215    0.0124    0.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4752   -0.1214   -1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 17  1  0  0  0  0
  2 11  2  0  0  0  0
  3 12  1  0  0  0  0
  3 18  1  0  0  0  0
  4 13  1  0  0  0  0
  4 19  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  2  0  0  0  0
  7  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 14  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5280404

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.65
10 -0.14
11 0.71
12 0.71
13 0.71
14 0.15
15 0.15
16 0.15
17 0.5
18 0.5
19 0.5
2 -0.57
3 -0.65
4 -0.65
5 -0.57
6 -0.57
7 0.01
8 -0.15
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
3 1 2 11 anion
3 3 5 12 anion
3 4 6 13 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0050929400000001

> <PUBCHEM_MMFF94_ENERGY>
48.5841

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.863

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18338220588194608554
12932764 1 17822005415588607599
13380536 305 18187376462108325116
14128692 85 18411704283220882055
15775835 57 18341337794096396045
16945 1 18261393325605538831
20201158 50 18261108548057693843
20653091 64 18334576875348006512
21501502 16 18189339150625510979
23552423 10 18261673774427911663
2748010 2 18046349900942463219
5084963 1 18261387884108782573
528862 383 18041839635647051820
7364860 26 18129100189609938872

> <PUBCHEM_SHAPE_MULTIPOLES>
232.32
4.87
1.68
0.93
3.43
0.15
0.05
-0.87
-0.24
-0.41
0.01
-0.53
0.2
-0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
474.693

> <PUBCHEM_SHAPE_VOLUME>
132.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$