5359280
  -OEChem-05082406573D

 17 17  0     0  0  0  0  0  0999 V2000
    0.5186   -2.2725    0.0013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8267    0.0335   -0.0169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5468    0.5526    0.0113 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1863    0.0277    0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8209   -1.0845    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2823    1.3988    0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2519   -0.6705   -0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5925    1.6778   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5816    0.6276   -0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4881   -0.2906    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4257    2.2202    0.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0072   -1.4476   -0.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9419    2.7045   -0.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6249    0.9257   -0.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8037   -1.3298    0.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4454    1.5582   -0.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2526    0.5175    0.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2  3  1  0  0  0  0
  2 17  1  0  0  0  0
  3 10  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5359280

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.57
10 -0.05
11 0.15
12 0.15
13 0.15
14 0.15
15 0.15
16 0.4
17 0.4
2 -0.38
3 -0.52
4 0.01
5 0.54
6 -0.15
7 -0.14
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 anion
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
5

> <PUBCHEM_CONFORMER_ID>
0051C6B000000001

> <PUBCHEM_MMFF94_ENERGY>
21.8943

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18408324384392812905
14251717 144 18411693292742599447
14325111 11 18338799030306095333
16945 1 18410576162842385968
193761 8 17689998934278853408
20201158 50 18334576806923915867
20645477 70 18339918213454039967
20871998 22 17910960145113488854
21040471 1 18194683893859550272
23235685 24 18410851105379723640
23402655 69 18340758278907879613
23552423 10 18119537535161574838
241688 4 17689721857269519954
2748010 2 18194126432679018070
29004967 10 18335425621004571848
5084963 1 18131072640524043560
528886 8 18411132567281459584

> <PUBCHEM_SHAPE_MULTIPOLES>
189.08
4.14
1.76
0.59
4.04
0.44
0
-0.66
-0.02
-0.81
0
-0.06
-0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
389.633

> <PUBCHEM_SHAPE_VOLUME>
106.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$