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6306
  -OEChem-10221911173D

22 21  0     1  0  0  0  0  0999 V2000
    1.7318    1.0709   -1.2228 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2594    0.4785    0.9014 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6284   -1.6112    0.9265 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8499   -0.1966   -0.5113 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5599   -0.8012   -0.2932 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3284    0.7162    0.6425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8909   -1.2949   -0.7794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7052    1.3375    0.4485 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5949    0.3007   -0.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8062    0.4240   -1.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8584   -1.4200   -1.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6102    1.5338    0.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3472    0.1596    1.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5242   -1.9957   -1.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1186   -1.8650    0.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8257   -0.8738   -1.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7682    1.8589   -0.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9027    2.0653    1.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4975    0.5847    0.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4726   -1.0328    1.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5632   -2.0056    1.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4077    1.7712   -1.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 22  1  0  0  0  0
  2  9  2  0  0  0  0
  3  5  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6306

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
15
2
4
16
10
14
5
7
12
13
6
9
11
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.65
2 -0.57
20 0.36
21 0.36
22 0.5
3 -0.99
5 0.33
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
1 7 hydrophobe
1 8 hydrophobe
3 1 2 9 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
000018A200000001

> <PUBCHEM_MMFF94_ENERGY>
8.591

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.58

> <PUBCHEM_SHAPE_FINGERPRINT>
14390081 3 17988923340795149985
15775835 57 18342177743407050089
18185500 45 18410566280106755181
20653085 51 18130244734222865096
20711978 78 16950847990193428539
21040471 1 18201444623196706381
23552423 10 18410576175601031871
24536 1 18187651335593753062
29004967 10 17168424844207875553
5084963 1 18188757461608289094

> <PUBCHEM_SHAPE_MULTIPOLES>
168.5
3.29
1.53
1.05
0.65
0.29
-0.04
-1.32
0.1
0.61
0.06
-0.36
0.02
-0.55

> <PUBCHEM_SHAPE_SELFOVERLAP>
311.09

> <PUBCHEM_SHAPE_VOLUME>
106.1

> <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:0xb4039fbc>