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93072
  -OEChem-03112022233D

20 19  0     1  0  0  0  0  0999 V2000
   -1.9106   -1.5293    0.8858 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3810    0.2915    0.8071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7610   -2.8462   -0.5562 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2586    1.1049   -0.9908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0273    1.3338   -1.1580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5177    0.6057    0.4549 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7783    2.4953    0.8065 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0261   -0.5561   -0.2461 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4162   -0.8740    0.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9163   -1.7638   -0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3652    0.2784   -0.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4835    1.4597   -0.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0799   -0.3387   -1.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7932   -1.7452   -0.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4450   -1.1177    1.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2074    0.7611    1.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4728   -2.3212    1.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3177    2.5838    1.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4664    3.2014    0.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0009    1.0351    0.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 17  1  0  0  0  0
  2 11  1  0  0  0  0
  2 20  1  0  0  0  0
  3 10  2  0  0  0  0
  4 11  2  0  0  0  0
  5 12  2  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 16  1  0  0  0  0
  7 12  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
93072

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.65
10 0.66
11 0.66
12 0.69
16 0.37
17 0.5
18 0.37
19 0.37
2 -0.65
20 0.5
3 -0.57
4 -0.57
5 -0.57
6 -0.73
7 -0.8
8 0.36
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 donor
3 1 3 10 anion
3 2 4 11 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
3

> <PUBCHEM_CONFORMER_ID>
00016B9000000001

> <PUBCHEM_MMFF94_ENERGY>
16.6634

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.842

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17979634528823843574
100427 49 17618787293799613207
15490181 8 18122627158619857299
16945 1 18269282411787251494
19021347 4 18267585714921368219
19837323 101 18272371940566167601
21028194 46 18265331698888915725
21040471 1 18339365149982226420
23211744 25 17915717830774167129
2748010 2 18266752293760998958
305870 269 17907010682203311664
81228 2 18338240486762377067

> <PUBCHEM_SHAPE_MULTIPOLES>
207.65
3.63
2.64
0.92
2.73
0.93
0.06
-1.71
-0.34
-1.96
0.02
-0.1
-0.19
-0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
405.371

> <PUBCHEM_SHAPE_VOLUME>
123.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

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Structure for #<Compound:0xa8545990>