Showing structure for #

65533
  -OEChem-03112019373D

29 29  0     1  0  0  0  0  0999 V2000
    2.7882    0.1050    0.2424 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1695   -0.7745   -0.9687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8658    2.1498    0.1397 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2424    0.5410    0.4084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1046   -0.4916    1.2434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1140    2.8574   -0.4097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4336   -3.4225   -0.3596 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7094   -1.4721   -0.1064 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3260    0.1222    1.7674 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5852    0.9359   -0.7201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7614    1.2604    0.3209 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2645   -0.1728    0.1366 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6824    1.5876   -0.7093 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0960   -1.1643    0.0514 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4067    0.5143   -0.7472 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5660   -2.5758   -0.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3895    1.4241    1.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8748   -0.2343   -0.7737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1527    1.6669   -1.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5605   -1.2119    1.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0426    0.7278   -1.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0678   -2.6069   -1.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2469   -2.9684    0.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4782    2.0148    0.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9048    0.0559    1.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3488    2.7813    0.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1646   -3.0589   -1.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5381   -1.9542   -0.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2817   -0.0215    1.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  2  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 11  1  0  0  0  0
  3 24  1  0  0  0  0
  4 15  1  0  0  0  0
  5 12  1  0  0  0  0
  5 25  1  0  0  0  0
  6 13  1  0  0  0  0
  6 26  1  0  0  0  0
  7 16  1  0  0  0  0
  7 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 12 18  1  0  0  0  0
 13 15  1  0  0  0  0
 13 19  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65533

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 1.51
10 -0.7
11 0.28
12 0.28
13 0.28
14 0.28
15 0.56
16 0.28
2 -0.56
24 0.4
25 0.4
26 0.4
27 0.4
28 0.5
29 0.5
3 -0.68
4 -0.55
5 -0.68
6 -0.68
7 -0.68
8 -0.77
9 -0.77

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 10 acceptor
1 2 acceptor
1 3 acceptor
1 3 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 7 donor
1 8 acceptor
1 9 acceptor
4 1 8 9 10 anion
6 2 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
0000FFFD00000001

> <PUBCHEM_MMFF94_ENERGY>
4.442

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.104

> <PUBCHEM_SHAPE_FINGERPRINT>
12382932 28 18339073895380969578
12553582 1 18192993957167098494
13380535 76 18119246156459946861
15001771 113 17976821213718342623
15076042 46 18263362499544401716
15375462 189 17897167038030472154
15669948 3 18335701688960309132
16945 1 18340485680942624229
20510252 161 18272378550668912729
20871998 184 18336272271033822021
22112679 90 17837792370980675439
2334 1 18410859828273464791
23388829 49 17478320298184429910
23402539 116 18271512178903985895
23419403 2 16982326115207668373
23552423 10 17614568467884349013
23598294 1 18335141990186556104
257057 1 17764294442380158791
2748010 2 18266756679286384319
598444 67 18198069066691460622
81228 2 18268695276762353007

> <PUBCHEM_SHAPE_MULTIPOLES>
280.3
4.83
2.98
1.01
3.59
1.19
-0.27
-0.4
-1.47
-1.73
0.61
0.37
-0.03
-0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
546.575

> <PUBCHEM_SHAPE_VOLUME>
169

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Structure for #<Compound:0xaee7cbac>