439436
  -OEChem-04262416593D

 19 18  0     0  0  0  0  0  0999 V2000
   -2.0216    0.0874    0.0106 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5086    0.6569    0.0108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0389   -0.9606    1.2421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0426   -0.8698   -1.2926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0954    1.1353    0.0447 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9844   -0.4663   -0.0099 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8861    0.4717   -0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5638   -0.2765   -0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2727    0.2218    0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9310    1.1332   -0.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9211    1.1207    0.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4940   -0.9302    0.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4795   -0.8917   -0.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9430   -1.0548   -0.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4122    0.8597   -0.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0792   -0.5177    0.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3682    0.8301    0.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8843   -1.3957    1.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8920   -1.2734   -1.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  2  8  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
439436

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
9
13
2
12
14
3
5
7
8
6
4
11
15
16
17

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 1.51
14 0.36
18 0.5
19 0.5
2 -0.55
3 -0.77
4 -0.77
5 -0.7
6 -0.9
7 0.27
8 0.28
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 cation
1 6 donor
4 1 3 4 5 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
0006B48C00000001

> <PUBCHEM_MMFF94_ENERGY>
-26.6022

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.482

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18413388718050093764
12932764 1 18059856181750737218
14325111 11 18411418414835473318
3248919 1 18113615703263399126

> <PUBCHEM_SHAPE_MULTIPOLES>
160.61
6.54
0.95
0.87
5.54
0.03
-0.02
0.53
0.07
-0.57
0.02
-0.6
-0.26
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
276.743

> <PUBCHEM_SHAPE_VOLUME>
107.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$