File: ZM374979_atropBad1.cxsmi.expected.cxsmi

package info (click to toggle)
rdkit 202503.1-5
  • links: PTS, VCS
  • area: main
  • in suites: forky, sid
  • size: 220,160 kB
  • sloc: cpp: 399,240; python: 77,453; ansic: 25,517; java: 8,173; javascript: 4,005; sql: 2,389; yacc: 1,565; lex: 1,263; cs: 1,081; makefile: 580; xml: 229; fortran: 183; sh: 105
file content (1 line) | stat: -rw-r--r-- 822 bytes parent folder | download | duplicates (2) 
1
 
C(N(C[C@H](CCN1CCC(c2c(S(C)=O)cccc2)CC1)c1cc(Cl)c(Cl)cc1)C)(=O)c1c(CC)c(C#N)cc2c1cccc2 |(2.5006,0.2061,;1.7861,-0.2061,;1.0716,0.2061,;0.3572,-0.2061,;-0.3572,0.2061,;-1.0716,-0.2061,;-1.7861,0.2061,;-1.7861,1.0313,;-2.5006,1.4438,;-3.215,1.0313,;-3.9296,1.4438,;-3.9296,2.2686,;-3.215,2.6811,;-2.5006,2.2686,;-3.215,3.5063,;-4.6441,2.6811,;-5.3584,2.2686,;-5.3584,1.4438,;-4.6441,1.0313,;-3.215,0.2061,;-2.5006,-0.2061,;0.3572,-1.0313,;-0.3572,-1.4438,;-0.3572,-2.2686,;-1.0716,-2.6811,;0.3572,-2.6811,;0.3572,-3.5063,;1.0716,-2.2686,;1.0716,-1.4438,;1.7861,-1.0313,;2.5006,1.0313,;3.215,-0.2061,;3.215,-1.0313,;2.5006,-1.4438,;2.5006,-2.2686,;3.9296,-1.4438,;3.9296,-2.2686,;3.9296,-3.0938,;4.6441,-1.0313,;4.6441,-0.2061,;3.9296,0.2061,;3.9296,1.0313,;4.6441,1.4438,;5.3584,1.0313,;5.3584,0.2061,),wD:31.43,wU:0.0,3.22|