16217560
  -OEChem-04242416003D

 16 15  0     1  0  0  0  0  0999 V2000
    0.6488   -1.7149    0.2018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5846   -0.1991   -1.0146 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5462   -0.6610   -0.4576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9724   -0.2579    1.1762 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242    1.7663    0.1690 N   1  0  0  0  0  0  0  0  0  0  0  0
    0.6784    0.6699    0.3773 C   1  0  1  0  0  0  0  0  0  0  0  0
   -0.5835    0.9064   -0.4619 C   1  0  0  0  0  0  0  0  0  0  0  0
    1.4059   -0.6061   -0.0161 C   1  0  0  0  0  0  0  0  0  0  0  0
   -1.7631    0.0965    0.0259 C   1  0  0  0  0  0  0  0  0  0  0  0
    0.4505    0.6136    1.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3845    0.6541   -1.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8955    1.9571   -0.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4267    1.6489    0.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1897    2.6489    0.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1256   -2.5363   -0.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3603   -0.7274   -0.7291 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 15  1  0  0  0  0
  2  9  1  0  0  0  0
  2 16  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
M  ISO  5   5  15   6  13   7  13   8  13   9  13
M  END
> <PUBCHEM_COMPOUND_CID>
16217560

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.65
13 0.36
14 0.36
15 0.5
16 0.5
2 -0.65
3 -0.57
4 -0.57
5 -0.99
6 0.33
7 0.06
8 0.66
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
3 1 3 8 anion
3 2 4 9 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
5

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00F775D800000001

> <PUBCHEM_MMFF94_ENERGY>
6.4741

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.713

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 17822581520710326190
12932741 1 17967812777565644357
14128692 85 18060136535572217612
18185500 45 18198059179444480427
21040471 1 18121779697237660728
23552333 60 17916850426608552303
24536 1 17749109989163381413
29004967 10 18337959991180400818
5084963 1 17988635311392078525

> <PUBCHEM_SHAPE_MULTIPOLES>
156.76
3.24
1.41
0.86
0.67
0.11
-0.05
-0.4
0.43
-0.8
-0.07
0.44
-0.03
0.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
299.579

> <PUBCHEM_SHAPE_VOLUME>
95.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$