107812
  -OEChem-04192413453D

 13 12  0     1  0  0  0  0  0999 V2000
   -1.2093   -0.1078   -0.4985 S   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0446    1.0765    0.1975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4299   -1.3531    0.3007 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7844    0.1789    0.2036 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3855    0.5968    0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5138   -0.3914   -0.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3198    0.8392    1.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5377    1.5254   -0.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5719   -0.6448   -1.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3412   -1.3240    0.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9757    1.0300   -0.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5386   -0.4697   -0.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8836    0.7267    0.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  2 13  1  0  0  0  0
  4  6  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>
107812

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 0.36
11 0.36
12 0.36
13 0.5
2 -0.55
3 -0.5
4 -0.99
5 0.19
6 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 4 cation
1 4 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0001A52400000001

> <PUBCHEM_MMFF94_ENERGY>
-1.9231

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9655310232071777262
14390081 3 17989198248729909296
16714656 1 18260548879232303429
20096714 4 18339643334866308317
21040471 1 18265619788199534909
24536 1 18337942493320203980
29004967 10 18059860588345056274
5460574 1 8214141867302641484

> <PUBCHEM_SHAPE_MULTIPOLES>
110.61
3.28
1.09
0.67
1.65
0.13
0.07
-0.25
-0.24
-0.59
-0.12
-0.08
0.03
0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
181.617

> <PUBCHEM_SHAPE_VOLUME>
76.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$