371
  -OEChem-04192416053D

 10  9  0     0  0  0  0  0  0999 V2000
   -2.6141   -1.0426   -0.5458 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5885    1.0490   -0.5485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6485    0.9870    0.5037 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6642   -0.9839    0.4986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0366    0.0446    0.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0402   -0.0483    0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5971    0.0103    0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6034   -0.0160    0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5935   -0.9881   -0.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5689    1.0156   -0.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  3  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
371

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.65
10 0.5
2 -0.65
3 -0.57
4 -0.57
5 0.83
6 0.83
7 -0.1
8 -0.1
9 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 1 3 5 anion
3 2 4 6 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>
0000017300000001

> <PUBCHEM_MMFF94_ENERGY>
3.1995

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.557

> <PUBCHEM_SHAPE_FINGERPRINT>
12932741 1 15791734113260567688
12932764 1 18410015433249991084
14325111 11 18410575093253033002
14390081 3 18341333387286039504
23552423 10 18338519642404188614
29004967 10 16153429441259522948
3248919 1 18411694387510879799
5460574 1 9223235143362150411

> <PUBCHEM_SHAPE_MULTIPOLES>
141.16
4.76
1
0.68
0.02
0
0.01
-0.02
0.02
0
0.03
0
0
-0.58

> <PUBCHEM_SHAPE_SELFOVERLAP>
273.721

> <PUBCHEM_SHAPE_VOLUME>
84.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$