File: mrtx1719_atrop3.mrv.noReapply.expected.sdf

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file content (82 lines) | stat: -rw-r--r-- 2,226 bytes parent folder | download | duplicates (12)
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     RDKit          2D

  0  0  0  0  0  0  0  0  0  0999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 0.471012 -4.049247 0.000000 0
M  V30 2 F 0.482960 -0.968907 0.000000 0
M  V30 3 O -4.864136 -4.028711 0.000000 0
M  V30 4 O 6.182895 0.862308 0.000000 0
M  V30 5 N -3.421044 1.491071 0.000000 0
M  V30 6 N -2.939578 2.954326 0.000000 0
M  V30 7 N 5.628434 3.471823 0.000000 0
M  V30 8 N 4.597734 4.616402 0.000000 0
M  V30 9 N 2.536706 6.905562 0.000000 0
M  V30 10 N -6.182895 -0.173619 0.000000 0
M  V30 11 C -4.869924 -5.569068 0.000000 0
M  V30 12 C -5.645049 -6.899961 0.000000 0
M  V30 13 C -4.104879 -6.905562 0.000000 0
M  V30 14 C -3.527269 -3.263667 0.000000 0
M  V30 15 C -3.521108 -1.723683 0.000000 0
M  V30 16 C -2.184614 -0.958639 0.000000 0
M  V30 17 C -2.178454 0.580784 0.000000 0
M  V30 18 C -2.196376 -4.039165 0.000000 0
M  V30 19 C -0.929142 1.481550 0.000000 0
M  V30 20 C 0.533552 0.999897 0.000000 0
M  V30 21 C -0.853908 -1.734138 0.000000 0
M  V30 22 C -0.859695 -3.274121 0.000000 0
M  V30 23 C 2.615302 2.831299 0.000000 0
M  V30 24 C 1.041155 2.522145 0.000000 0
M  V30 25 C -1.399221 2.948352 0.000000 0
M  V30 26 C 3.646002 1.686719 0.000000 0
M  V30 27 C 1.607004 -0.191914 0.000000 0
M  V30 28 C 3.173870 0.153270 0.000000 0
M  V30 29 C 3.091354 4.296234 0.000000 0
M  V30 30 C -4.852188 -0.948371 0.000000 0
M  V30 31 C -4.887659 1.020806 0.000000 0
M  V30 32 C 5.152382 2.006888 0.000000 0
M  V30 33 C 2.060654 5.440627 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 22
M  V30 2 1 2 21
M  V30 3 1 3 11
M  V30 4 1 3 14
M  V30 5 2 4 32
M  V30 6 1 5 6
M  V30 7 1 17 5 CFG=1
M  V30 8 1 5 31
M  V30 9 2 6 25
M  V30 10 1 7 8
M  V30 11 1 7 32
M  V30 12 2 8 29
M  V30 13 1 9 33
M  V30 14 3 10 30
M  V30 15 1 11 12
M  V30 16 1 11 13
M  V30 17 1 12 13
M  V30 18 2 14 15
M  V30 19 1 14 18
M  V30 20 1 16 15
M  V30 21 1 15 30
M  V30 22 1 16 17
M  V30 23 2 16 21
M  V30 24 2 17 19
M  V30 25 2 18 22
M  V30 26 1 19 20
M  V30 27 1 19 25
M  V30 28 2 20 24
M  V30 29 1 20 27
M  V30 30 1 21 22
M  V30 31 1 23 24
M  V30 32 2 23 26
M  V30 33 1 23 29
M  V30 34 1 26 28
M  V30 35 1 26 32
M  V30 36 2 27 28
M  V30 37 1 29 33
M  V30 END BOND
M  V30 END CTAB
M  END