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166768
  -OEChem-10181902583D

18 18  0     1  0  0  0  0  0999 V2000
   -2.1977    1.0594    1.3521 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7200   -0.5039   -0.0437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2688   -1.3168   -0.8264 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3355    0.3790    0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7924    0.6962    0.0254 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5406    1.1674   -0.7385 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1510   -0.7062    0.7363 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9034    0.8706   -0.7555 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5139   -1.0031    0.7194 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3901   -0.2146   -0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6245   -0.4280   -0.4500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9942    1.5687   -0.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1776    2.0164   -1.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5157   -1.3281    1.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5756    1.4924   -1.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8873   -1.8489    1.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1257    1.3478    1.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1759    0.1428   -0.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 17  1  0  0  0  0
  2 10  1  0  0  0  0
  2 18  1  0  0  0  0
  3 11  3  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  2  0  0  0  0
  7 14  1  0  0  0  0
  8 10  2  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
166768

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.68
10 0.08
11 0.36
13 0.15
14 0.15
15 0.15
16 0.15
17 0.4
18 0.45
2 -0.53
3 -0.56
4 -0.14
5 0.62
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 2 donor
1 3 acceptor
6 4 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00028B7000000001

> <PUBCHEM_MMFF94_ENERGY>
21.4907

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 16486971825716392437
11206711 2 17531244994277238788
11769659 78 18201432541533142494
124424 183 15719382932823308872
12897270 3 17749380499172858095
12932764 1 18336830796896784288
14128692 85 18339072787194829263
14993402 34 18260264157471411062
16945 1 17748832903732736112
19026448 4 17131833136496772848
20201158 50 17095520673487619666
21293036 1 17675923222363776118
23402655 69 17677315127276237749
2748010 2 17534363389795153210
29004967 10 17386017121814139480
5084963 1 18335698359991558436

> <PUBCHEM_SHAPE_MULTIPOLES>
209.66
4.87
1.27
0.99
0.14
0.05
-0.17
-1.13
0.92
-0.09
0.06
0.64
0.03
-0.71

> <PUBCHEM_SHAPE_SELFOVERLAP>
436.276

> <PUBCHEM_SHAPE_VOLUME>
117.7

> <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:0xa03752bc>