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33032
  -OEChem-02282312433D

19 18  0     1  0  0  0  0  0999 V2000
    1.8673    1.4740   -1.0053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1163    0.7071    1.0794 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    0.7410    1.0154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9184   -0.2347   -0.9789 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6806   -1.7797    0.5894 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1238   -0.6649   -0.7146 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856   -0.7970   -0.4512 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9609   -0.0832    0.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0137    0.5241   -0.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4156    0.1132    0.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5282   -1.6486   -0.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2668   -0.0337   -1.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8836   -1.1268   -1.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9129   -0.7486    1.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5643    0.8967    0.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6879   -1.9245    0.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2786   -2.6805    0.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2713    2.3275   -0.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0615    0.8235    0.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 18  1  0  0  0  0
  2 10  1  0  0  0  0
  2 19  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  2  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
33032

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
21
16
20
22
11
26
12
29
13
27
14
18
30
4
9
3
25
10
23
5
7
19
17
24
28
2
6
15

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.65
10 0.66
16 0.36
17 0.36
18 0.5
19 0.5
2 -0.65
3 -0.57
4 -0.57
5 -0.99
7 0.33
8 0.06
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
3 1 3 9 anion
3 2 4 10 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
0000810800000001

> <PUBCHEM_MMFF94_ENERGY>
6.4573

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.714

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18114172047710138944
10857977 72 15936421056452836647
12897270 3 15554175825776144829
12932741 1 17167865236071508295
12932764 1 18335707092039925015
14390081 3 17847062198721526473
15775835 57 18060704991489316993
19973954 147 18114745928076065853
21040471 1 18270684302234905758
230 275 18410014338180945724
23552423 10 17559964220941829943
3248919 1 18334858337750954131

> <PUBCHEM_SHAPE_MULTIPOLES>
177.34
4.65
1.28
1.04
2.76
0.18
-0.02
-1.11
0.54
-0.87
0.05
0.01
-0.11
-0.5

> <PUBCHEM_SHAPE_SELFOVERLAP>
336.76

> <PUBCHEM_SHAPE_VOLUME>
108.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

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Showing structure for #

Structure for #<Compound:0xa0b85e98>