5862
  -OEChem-05092402013D

 14 13  0     1  0  0  0  0  0999 V2000
    2.2268    1.1231    0.0436 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3649    1.1718    0.9125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1766    0.4956   -1.2446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4351   -1.9834    0.1592 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1262   -0.6592    0.4341 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4925   -0.5194   -0.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8690    0.3716   -0.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2375   -0.5515    1.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1890   -1.2704    0.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4157   -0.6634   -1.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2936   -2.1083    0.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2095   -2.7023    0.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3385    1.8238   -0.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9919    1.8374    0.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5862

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.41
11 0.36
12 0.36
13 0.18
14 0.5
2 -0.65
3 -0.57
4 -0.99
5 0.33
6 0.23
7 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
3 2 3 7 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
1

> <PUBCHEM_CONFORMER_ID>
000016E600000001

> <PUBCHEM_MMFF94_ENERGY>
6.3598

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.43

> <PUBCHEM_SHAPE_FINGERPRINT>
20096714 4 18269280071109144560
21040471 1 18410018723511379512
23552449 1 18052253191941322440
24536 1 18271805752613586920
29004967 10 17326342021416917915
5084963 1 17749401321021289146
5943 1 12354312687961778279

> <PUBCHEM_SHAPE_MULTIPOLES>
131.19
2.36
1.58
0.9
1.69
0.47
0.12
-0.75
0.04
-0.42
-0.19
-0.26
-0.23
0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
231.349

> <PUBCHEM_SHAPE_VOLUME>
87.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$