594
  -OEChem-05102419303D

 14 13  0     1  0  0  0  0  0999 V2000
    1.9760   -0.9107   -0.9628 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4422   -1.2519    0.5781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5785    0.3574   -1.0131 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5091    1.8031    0.0804 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1743    0.5237    0.6543 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3878   -0.4086    0.6888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0265   -0.1130   -0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1394    0.7160    1.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1402   -1.3264    1.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2226    0.0625    1.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8058    1.6874   -0.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3054    2.2097    0.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3977    0.3004   -1.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2213   -1.6426    0.1278 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>
594

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <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>
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>
1

> <PUBCHEM_CONFORMER_ID>
0000025200000001

> <PUBCHEM_MMFF94_ENERGY>
7.2123

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.431

> <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 15823066956410464072
139733 1 11386375837152755234
16714656 1 17981624666482150064
20711978 78 18057045928640472079
21040471 1 17751617893565953585
24536 1 18272081746895465009
29004967 10 18273218612001650242
5943 1 9791597120917798192

> <PUBCHEM_SHAPE_MULTIPOLES>
131.19
2.33
1.38
1.04
0.75
0.46
-0.09
-0.92
-0.54
-0.03
0.02
0.03
-0.12
0.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
231.824

> <PUBCHEM_SHAPE_VOLUME>
87.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$