100321
  -OEChem-06042102373D

 16 15  0     0  0  0  0  0  0999 V2000
   -1.6015   -1.3765   -0.2361 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0968    0.8189   -1.1273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2818    0.1436   -0.3512 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1091    0.2419    0.8948 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1881    0.8188    0.6259 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1475    0.2954   -0.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1362   -0.1501   -0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3729   -0.3727    0.4952 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4813   -0.4194   -0.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0692    1.6886   -0.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6122    1.1235    1.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2386   -0.2291    1.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3582   -0.8219    1.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2375   -1.9879   -0.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3713   -0.9084    0.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5380    0.0171   -1.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 14  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  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
M  END
> <PUBCHEM_COMPOUND_CID>
100321

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.65
12 0.37
13 0.15
14 0.5
15 0.15
16 0.15
2 -0.57
3 -0.57
4 -0.73
5 0.36
6 0.62
7 0.66
8 -0.14
9 -0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
1 9 hydrophobe
3 1 3 7 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>
2

> <PUBCHEM_CONFORMER_ID>
000187E100000001

> <PUBCHEM_MMFF94_ENERGY>
10.5005

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.505

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 16271919407117193898
11062470 55 18342454837627576624
12932764 1 18186513302536187688
14390081 3 11314026881070731618
20201158 50 17275386490772835775
21293036 1 16443070499593555826
29004967 10 15554454002165075392

> <PUBCHEM_SHAPE_MULTIPOLES>
162.63
5.04
0.95
0.87
0.75
0.16
0.09
0.96
0.41
-0.3
-0.02
0.2
-0.13
-0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
308.933

> <PUBCHEM_SHAPE_VOLUME>
99.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
