983
  -OEChem-06042102293D

 18 17  0     0  0  0  0  0  0999 V2000
    0.0138   -1.1082   -0.0127 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4596    0.4818    0.0591 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.5283    0.4138   -0.0429 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8764    0.2165    0.2310 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4771   -0.6762    0.5190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5021   -2.1300    1.1287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0127   -1.6524   -1.4104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6067    2.0703    0.3229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6916    0.3480   -1.5347 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6965    0.4175    1.0753 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7758    1.8229    0.2020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3452   -0.3808    0.9090 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0029    0.1768   -1.4462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3518   -2.6015    0.9944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5042    2.4646    0.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7343   -0.5467   -1.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5058    0.9480    0.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0625    2.0935   -0.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 12  2  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  2  0  0  0  0
  6 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
983

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
3
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 1.51
10 -0.77
11 -0.77
12 -0.7
13 -0.7
14 0.5
15 0.5
16 0.5
17 0.5
18 0.5
2 1.51
3 1.51
4 -0.54
5 -0.54
6 -0.77
7 -0.7
8 -0.77
9 -0.77

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 10 acceptor
1 11 acceptor
1 12 acceptor
1 13 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
4 2 8 9 12 anion
4 3 10 11 13 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
000003D700000001

> <PUBCHEM_MMFF94_ENERGY>
-68.4971

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.836

> <PUBCHEM_SHAPE_FINGERPRINT>
14128692 85 9655281674839572522
15775835 57 18412257311694614300
15852999 172 16774072999453457038
16945 1 18412261752695949659
18186145 218 17203614765658211012
20653085 51 17989214766904935274
20711983 171 17022623056935001860
21028194 46 18341901778904671314
21524375 3 18409724049783728559
23402539 116 17560507439957774968
305870 269 18262791844256062874
81228 2 17829052352651083843

> <PUBCHEM_SHAPE_MULTIPOLES>
220.39
5.56
1.8
1.24
0.81
0.07
0.39
-2.23
-0.35
-0.48
-0.24
0.06
0.3
0.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
380.946

> <PUBCHEM_SHAPE_VOLUME>
146.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
