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5282146
  -OEChem-10091921003D

21 21  0     0  0  0  0  0  0999 V2000
   -0.7124   -1.9677   -0.2496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4041   -1.5928    0.2233 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1630   -0.1791    1.1882 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8644   -0.0784   -1.0713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3697    0.4053   -0.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2097   -0.7018   -0.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8918    1.6933   -0.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5719   -0.5209    0.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2540    1.8741    0.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0941    0.7670    0.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0568    0.2446   -0.5047 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0038    0.1116    0.4483 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4197   -0.0551    0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2513    2.5674   -0.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6608    2.8769    0.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1543    0.9149    0.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3302    0.2350   -1.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7476    0.1177    1.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2344   -1.9532   -0.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8766   -2.4031    0.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1166   -0.2925    0.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 19  1  0  0  0  0
  2  8  1  0  0  0  0
  2 20  1  0  0  0  0
  3 13  1  0  0  0  0
  3 21  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  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
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  2  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5282146

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.53
10 -0.15
11 -0.18
12 -0.14
13 0.71
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
19 0.45
2 -0.53
20 0.45
21 0.5
3 -0.65
4 -0.57
5 0.03
6 0.08
7 -0.15
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
16

> <PUBCHEM_CONFORMER_ID>
0050996200000001

> <PUBCHEM_MMFF94_ENERGY>
34.9256

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.506

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18412545383841266409
12032990 46 18339930419181239759
12932764 1 17561357379467471142
13024252 1 14707209894671904101
13581323 91 18411983576438602358
14144814 61 18408321073305272176
14325111 11 18339643343535390172
15219456 202 17845942822785630182
15669948 3 18410012178055112638
16945 1 18337964398249674917
18186145 218 17775290409135017112
19422 9 17967816029066897146
200 152 15791723105602376976
20279233 1 17775562023056609796
20510252 161 18273217495062350625
20645464 45 17989486311896152132
20871998 184 18272371996669884999
23402539 116 18272359893916151687
23463225 33 18188487961142928338
23559900 14 18200035037016750292
2748010 2 17759820147710300933
4175511 318 17822283540411907965
43471831 8 18335137544769349915
474 4 17025450048076769004
6333449 129 18342454820553306421
75552 356 18410013238664114669
77492 1 17676496038010050716

> <PUBCHEM_SHAPE_MULTIPOLES>
244.06
6.67
1.64
0.8
6.14
0.07
-0.02
0.56
-0.86
-1.76
0.02
0.63
-0.01
-0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
513.128

> <PUBCHEM_SHAPE_VOLUME>
137.1

> <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:0xae101eb4>