439235
  -OEChem-05092416143D

 15 14  0     1  0  0  0  0  0999 V2000
    0.6472    1.6306   -0.8719 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5979    0.8817    1.0437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6437    0.4736    0.4790 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5727   -1.6741   -0.0168 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5534   -0.7241   -0.4734 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8063   -1.0838    0.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0025    0.6500   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9236   -0.1539   -0.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5194   -0.7375   -1.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7621   -1.0680    1.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1007   -2.0951   -0.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6407   -1.6549    1.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4865   -1.4025   -0.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0849   -0.0845   -1.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9291    2.5167   -0.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 15  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  8 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
439235

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.65
12 0.36
13 0.36
14 0.06
15 0.5
2 -0.57
3 -0.57
4 -0.99
5 0.33
6 0.06
7 0.66
8 0.45

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
3 1 2 7 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0006B3C300000001

> <PUBCHEM_MMFF94_ENERGY>
6.3511

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.505

> <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 14039770211293805334
20096714 4 18340773740262442231
21040471 1 18269558419159707663
23552449 1 16322036603094808588
24536 1 18262235654786861071
29004967 10 18115031809514979770
5084963 1 17840604899885732006

> <PUBCHEM_SHAPE_MULTIPOLES>
142.05
2.69
1.56
0.83
1.74
0.14
0.03
-0.31
0.47
-0.7
-0.15
-0.16
-0.2
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
265.435

> <PUBCHEM_SHAPE_VOLUME>
87.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$