296
  -OEChem-05042402203D

 13 12  0     1  0  0  0  0  0999 V2000
   -2.1615    0.5535    0.1199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1766   -1.4331   -0.3607 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3946   -0.3626   -0.2584 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1982    0.4046    0.4540 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4538    1.6556   -0.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0881   -0.2737    0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3795   -0.5442    0.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0825    0.6867    1.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3511    2.3880   -0.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5209    1.4102   -1.4488 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3919    2.1398   -0.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2871   -1.4407    1.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9918    0.1088   -0.1542 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  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  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  7 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
296

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.65
12 0.06
13 0.5
2 -0.57
3 -0.57
4 0.12
6 0.66
7 0.45

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 anion
1 5 hydrophobe
3 1 2 6 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0000012800000001

> <PUBCHEM_MMFF94_ENERGY>
6.5179

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.755

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9151174268148556480
16714656 1 18338519616718410524
18185500 45 18408038515817552250
20096714 4 18335421321905955665
21040471 1 18268986492814256585
23552423 10 18263640847568558655
24536 1 18120918758068351555
29004967 10 18041005028885408768
5943 1 8914146421925786664

> <PUBCHEM_SHAPE_MULTIPOLES>
126.45
2.49
1.39
0.68
0.24
0.34
0.03
-0.43
-0.11
-0.06
-0.21
0.05
0.01
-0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
235.961

> <PUBCHEM_SHAPE_VOLUME>
78.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$