87206
  -OEChem-05042418153D

 16 15  0     0  0  0  0  0  0999 V2000
   -1.5596    0.1728    0.0123 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9338    0.4505   -0.0036 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6008   -1.0635   -0.2058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5811    1.0156   -1.1689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7592    0.7218    1.3411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0715   -0.7783    0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1575    0.1218    0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4810   -0.6408   -0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0758   -1.3936   -0.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0893   -1.4333    0.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1149    0.7995   -0.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1229    0.7584    0.9161 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5321   -1.2694   -0.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5515   -1.2996    0.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5974   -1.4677   -1.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6618    1.0726   -1.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2 16  1  0  0  0  0
  3 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
87206

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
6
3
1
7
4
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 1.38
15 0.5
16 0.18
2 -0.41
3 -0.68
4 -0.65
5 -0.65
6 0.11
8 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 3 acceptor
1 4 acceptor
1 5 acceptor
4 1 3 4 5 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
000154A600000002

> <PUBCHEM_MMFF94_ENERGY>
4.1647

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.351

> <PUBCHEM_SHAPE_FINGERPRINT>
12932764 1 18187652353933622810
14325111 11 18411418397697971062
14390081 3 17968090898357519780
14577589 140 7925637712855820936
3248919 1 17917142802360167590
5084963 1 18408882957858884170
5460574 1 9151175354986428270

> <PUBCHEM_SHAPE_MULTIPOLES>
154.73
5.52
1.03
0.91
4.78
0.04
-0.08
-0.4
0.02
-0.3
0.07
-0.5
-0.26
-0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
260.322

> <PUBCHEM_SHAPE_VOLUME>
106.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$