rdock_rbdock: test-data/input_v3000.sdf comparison

comparison test-data/input_v3000.sdf @ 7:309fd04bcfd2 draft

"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"

author	bgruening
date	Mon, 04 May 2020 07:40:41 -0400
parents
children

comparison

equal deleted inserted replaced

-:07fa39ed62c7
+:309fd04bcfd2
+OpenBabel04062010473D
+0  0  0     0  0            999 V3000
+M  V30 BEGIN CTAB
+M  V30 COUNTS 13 13 0 0 0
+M  V30 BEGIN ATOM
+M  V30 1 C 9.879 -5.496 26.173 0
+M  V30 2 S 8.479 -4.341 26.068 0
+M  V30 3 O 7.191 -5.019 26.229 0
+M  V30 4 O 8.434 -3.443 27.212 0
+M  V30 5 N 8.496 -3.498 24.592 0
+M  V30 6 C 9.754 -3.034 24.058 0
+M  V30 7 C 9.568 -1.826 23.151 0
+M  V30 8 C 10.876 -1.05 23.144 0
+M  V30 9 C 11.906 -1.461 22.316 0
+M  V30 10 C 13.106 -0.779 22.318 0
+M  V30 11 C 13.277 0.318 23.15 0
+M  V30 12 C 12.242 0.732 23.981 0
+M  V30 13 C 11.039 0.041 23.983 0
+M  V30 END ATOM
+M  V30 BEGIN BOND
+M  V30 1 1 2 1 CFG=1
+M  V30 2 2 2 3
+M  V30 3 2 2 4
+M  V30 4 1 2 5
+M  V30 5 1 5 6
+M  V30 6 1 6 7
+M  V30 7 1 7 8
+M  V30 8 2 8 9
+M  V30 9 1 8 13
+M  V30 10 1 9 10
+M  V30 11 2 10 11
+M  V30 12 1 11 12
+M  V30 13 2 13 12
+M  V30 END BOND
+M  V30 END CTAB
+M  END
+$$$$
+OpenBabel04062010473D
+0  0  0     0  0            999 V3000
+M  V30 BEGIN CTAB
+M  V30 COUNTS 16 17 0 0 0
+M  V30 BEGIN ATOM
+M  V30 1 C 9.522 5.385 22.964 0
+M  V30 2 C 10.691 5.736 23.881 0
+M  V30 3 O 10.466 6.316 24.874 0
+M  V30 4 N 12.074 5.388 23.622 0
+M  V30 5 C 12.492 4.65 22.451 0
+M  V30 6 C 13.176 3.375 22.918 0
+M  V30 7 C 12.21 2.317 23.457 0
+M  V30 8 C 11.139 2.487 24.321 0
+M  V30 9 N 10.572 1.301 24.525 0
+M  V30 10 C 11.236 0.338 23.821 0
+M  V30 11 C 11.03 -1.062 23.693 0
+M  V30 12 C 11.88 -1.812 22.883 0
+M  V30 13 C 12.929 -1.186 22.198 0
+M  V30 14 C 13.128 0.182 22.323 0
+M  V30 15 C 12.267 0.946 23.147 0
+M  V30 16 F 13.769 -1.898 21.404 0
+M  V30 END ATOM
+M  V30 BEGIN BOND
+M  V30 1 1 1 2
+M  V30 2 2 2 3
+M  V30 3 1 2 4
+M  V30 4 1 4 5
+M  V30 5 1 5 6
+M  V30 6 1 6 7
+M  V30 7 2 7 8
+M  V30 8 1 7 15
+M  V30 9 1 8 9
+M  V30 10 1 9 10
+M  V30 11 2 15 10
+M  V30 12 1 10 11
+M  V30 13 2 11 12
+M  V30 14 1 12 13
+M  V30 15 2 13 14
+M  V30 16 1 13 16
+M  V30 17 1 15 14
+M  V30 END BOND
+M  V30 END CTAB
+M  END
+$$$$
+OpenBabel04062010473D
+0  0  0     0  0            999 V3000
+M  V30 BEGIN CTAB
+M  V30 COUNTS 11 11 0 0 0
+M  V30 BEGIN ATOM
+M  V30 1 C 10.164 -0.784 22.54 0
+M  V30 2 C 9.263 -0.157 21.478 0
+M  V30 3 O 9.587 0.859 20.967 0
+M  V30 4 N 8.014 -0.798 21.104 0
+M  V30 5 C 7.156 -0.207 20.089 0
+M  V30 6 C 7.523 -0.265 18.751 0
+M  V30 7 N 6.767 0.259 17.805 0
+M  V30 8 C 5.637 0.861 18.103 0
+M  V30 9 C 5.189 0.976 19.412 0
+M  V30 10 C 5.964 0.425 20.434 0
+M  V30 11 C 5.528 0.522 21.894 0
+M  V30 END ATOM
+M  V30 BEGIN BOND
+M  V30 1 1 1 2
+M  V30 2 2 2 3
+M  V30 3 1 2 4
+M  V30 4 1 4 5
+M  V30 5 2 5 6
+M  V30 6 1 5 10
+M  V30 7 1 6 7
+M  V30 8 2 7 8
+M  V30 9 1 8 9
+M  V30 10 2 10 9
+M  V30 11 1 10 11
+M  V30 END BOND
+M  V30 END CTAB
+M  END
+$$$$
+OpenBabel04062010473D
+0  0  0     0  0            999 V3000
+M  V30 BEGIN CTAB
+M  V30 COUNTS 14 14 0 0 0
+M  V30 BEGIN ATOM
+M  V30 1 C 11.659 -1.502 21.806 0
+M  V30 2 O 12.321 -1.637 23.035 0
+M  V30 3 C 13.073 -0.525 23.444 0
+M  V30 4 O 14.218 -0.657 23.684 0
+M  V30 5 C 12.42 0.849 23.571 0
+M  V30 6 C 11.17 0.983 24.168 0
+M  V30 7 C 10.588 2.24 24.264 0
+M  V30 8 C 11.27 3.343 23.759 0
+M  V30 9 C 12.512 3.207 23.159 0
+M  V30 10 C 13.085 1.956 23.065 0
+M  V30 11 S 10.543 4.988 23.864 0
+M  V30 12 O 11.527 6.005 23.481 0
+M  V30 13 O 10.243 5.326 25.257 0
+M  V30 14 N 9.156 5.076 22.863 0
+M  V30 END ATOM
+M  V30 BEGIN BOND
+M  V30 1 1 1 2
+M  V30 2 1 2 3
+M  V30 3 2 3 4
+M  V30 4 1 3 5
+M  V30 5 2 5 6
+M  V30 6 1 5 10
+M  V30 7 1 6 7
+M  V30 8 2 7 8
+M  V30 9 1 8 9
+M  V30 10 1 8 11
+M  V30 11 2 10 9
+M  V30 12 2 11 12
+M  V30 13 2 11 13
+M  V30 14 1 11 14 CFG=6
+M  V30 END BOND
+M  V30 END CTAB
+M  END
+$$$$
+OpenBabel04062010473D
+0  0  0     0  0            999 V3000
+M  V30 BEGIN CTAB
+M  V30 COUNTS 15 16 0 0 0
+M  V30 BEGIN ATOM
+M  V30 1 C 9.935 -0.519 25.099 0
+M  V30 2 N 11.151 -0.499 24.314 0
+M  V30 3 C 11.474 -1.689 23.578 0
+M  V30 4 C 12.697 -1.643 22.689 0
+M  V30 5 C 13.671 -0.515 22.98 0
+M  V30 6 C 12.922 0.832 23.205 0
+M  V30 7 C 13.477 2.046 22.748 0
+M  V30 8 C 12.789 3.242 22.951 0
+M  V30 9 C 11.542 3.203 23.613 0
+M  V30 10 C 10.985 2.006 24.067 0
+M  V30 11 C 11.683 0.797 23.859 0
+M  V30 12 S 10.612 4.716 23.911 0
+M  V30 13 O 10.162 4.686 25.304 0
+M  V30 14 O 9.335 4.69 23.184 0
+M  V30 15 N 11.566 6.082 23.538 0
+M  V30 END ATOM
+M  V30 BEGIN BOND
+M  V30 1 1 1 2
+M  V30 2 1 2 3
+M  V30 3 1 2 11
+M  V30 4 1 3 4
+M  V30 5 1 4 5
+M  V30 6 1 5 6
+M  V30 7 2 11 6
+M  V30 8 1 6 7
+M  V30 9 2 7 8
+M  V30 10 1 8 9
+M  V30 11 2 9 10
+M  V30 12 1 9 12
+M  V30 13 1 11 10
+M  V30 14 2 12 13
+M  V30 15 2 12 14
+M  V30 16 1 12 15 CFG=1
+M  V30 END BOND
+M  V30 END CTAB
+M  END
+$$$$
+OpenBabel04062010473D
+0  0  0     0  0            999 V3000
+M  V30 BEGIN CTAB
+M  V30 COUNTS 11 11 0 0 0
+M  V30 BEGIN ATOM
+M  V30 1 C 8.94 -0.033 27.796 0
+M  V30 2 C 9.063 -0.505 26.355 0
+M  V30 3 N 10.132 0.251 25.738 0
+M  V30 4 C 10.93 -0.252 24.643 0
+M  V30 5 C 10.571 -1.39 23.931 0
+M  V30 6 C 11.365 -1.819 22.878 0
+M  V30 7 C 12.505 -1.087 22.565 0
+M  V30 8 C 13.425 -1.516 21.429 0
+M  V30 9 N 14.117 -1.821 20.577 0
+M  V30 10 C 12.797 0.04 23.321 0
+M  V30 11 N 12.014 0.425 24.323 0
+M  V30 END ATOM
+M  V30 BEGIN BOND
+M  V30 1 1 1 2
+M  V30 2 1 2 3
+M  V30 3 1 3 4
+M  V30 4 2 4 5
+M  V30 5 1 4 11
+M  V30 6 1 5 6
+M  V30 7 2 6 7
+M  V30 8 1 7 8
+M  V30 9 1 7 10
+M  V30 10 3 8 9
+M  V30 11 2 11 10
+M  V30 END BOND
+M  V30 END CTAB
+M  END
+$$$$
+OpenBabel04062010473D
+0  0  0     0  0            999 V3000
+M  V30 BEGIN CTAB
+M  V30 COUNTS 18 19 0 0 0
+M  V30 BEGIN ATOM
+M  V30 1 C 5.859 3.541 30.972 0
+M  V30 2 N 6.082 2.675 29.814 0
+M  V30 3 O 7.275 -1.828 28.156 0
+M  V30 4 C 5.517 1.348 30.044 0
+M  V30 5 N 6.991 0.428 28.289 0
+M  V30 6 O 8.891 -1.708 26.008 0
+M  V30 7 C 5.62 0.5 28.799 0
+M  V30 8 C 7.746 1.686 28.303 0
+M  V30 9 C 7.508 2.52 29.544 0
+M  V30 10 C 7.511 -0.691 27.746 0
+M  V30 11 C 8.362 -0.487 26.504 0
+M  V30 12 C 10.016 -1.615 25.229 0
+M  V30 13 C 10.582 -2.755 24.68 0
+M  V30 14 C 11.719 -2.642 23.894 0
+M  V30 15 C 12.315 -1.42 23.641 0
+M  V30 16 C 13.552 -1.313 22.788 0
+M  V30 17 C 11.739 -0.297 24.197 0
+M  V30 18 C 10.602 -0.379 24.981 0
+M  V30 END ATOM
+M  V30 BEGIN BOND
+M  V30 1 1 1 2
+M  V30 2 1 2 4
+M  V30 3 1 2 9
+M  V30 4 2 3 10
+M  V30 5 1 4 7
+M  V30 6 1 10 5
+M  V30 7 1 7 5
+M  V30 8 1 5 8
+M  V30 9 1 6 11
+M  V30 10 1 6 12
+M  V30 11 1 9 8
+M  V30 12 1 10 11
+M  V30 13 2 12 13
+M  V30 14 1 12 18
+M  V30 15 1 13 14
+M  V30 16 2 14 15
+M  V30 17 1 15 16
+M  V30 18 1 15 17
+M  V30 19 2 18 17
+M  V30 END BOND
+M  V30 END CTAB
+M  END
+$$$$
+OpenBabel04062010473D
+0  0  0     0  0            999 V3000
+M  V30 BEGIN CTAB
+M  V30 COUNTS 13 14 0 0 0
+M  V30 BEGIN ATOM
+M  V30 1 O 9.065 -4.737 27.698 0
+M  V30 2 C 9.263 -5.04 26.338 0
+M  V30 3 C 10.552 -4.538 25.949 0
+M  V30 4 C 10.481 -3.038 25.685 0
+M  V30 5 N 9.73 -2.784 24.499 0
+M  V30 6 C 9.686 -1.617 24.127 0
+M  V30 7 C 11.077 -1.232 23.612 0
+M  V30 8 C 11.969 -0.132 24.171 0
+M  V30 9 C 13.203 -0.089 23.441 0
+M  V30 10 S 13.207 -1.225 22.285 0
+M  V30 11 C 11.755 -1.89 22.536 0
+M  V30 12 C 8.56 -3.621 24.346 0
+M  V30 13 C 8.175 -4.483 25.564 0
+M  V30 END ATOM
+M  V30 BEGIN BOND
+M  V30 1 1 2 1 CFG=1
+M  V30 2 1 2 3
+M  V30 3 1 2 13
+M  V30 4 1 3 4
+M  V30 5 1 4 5
+M  V30 6 1 5 6
+M  V30 7 1 5 12
+M  V30 8 1 6 7
+M  V30 9 1 7 8
+M  V30 10 2 7 11
+M  V30 11 2 8 9
+M  V30 12 1 9 10
+M  V30 13 1 11 10
+M  V30 14 1 13 12
+M  V30 END BOND
+M  V30 END CTAB
+M  END
+$$$$
+OpenBabel04062010473D
+0  0  0     0  0            999 V3000
+M  V30 BEGIN CTAB
+M  V30 COUNTS 16 17 0 0 0
+M  V30 BEGIN ATOM
+M  V30 1 O 9.35 0.582 20.901 0
+M  V30 2 C 8.819 -0.394 21.324 0
+M  V30 3 N 9.475 -1.174 22.337 0
+M  V30 4 C 10.748 -0.702 22.795 0
+M  V30 5 C 11.904 -1.071 22.128 0
+M  V30 6 C 13.127 -0.595 22.568 0
+M  V30 7 C 13.175 0.253 23.664 0
+M  V30 8 C 12.006 0.622 24.323 0
+M  V30 9 C 10.786 0.145 23.888 0
+M  V30 10 N 7.525 -0.84 20.854 0
+M  V30 11 C 6.799 -0.121 19.829 0
+M  V30 12 C 5.592 0.482 20.163 0
+M  V30 13 C 4.918 1.164 19.155 0
+M  V30 14 C 5.47 1.184 17.877 0
+M  V30 15 N 6.614 0.589 17.611 0
+M  V30 16 C 7.294 -0.056 18.533 0
+M  V30 END ATOM
+M  V30 BEGIN BOND
+M  V30 1 2 1 2
+M  V30 2 1 2 3
+M  V30 3 1 2 10
+M  V30 4 1 3 4
+M  V30 5 2 4 5
+M  V30 6 1 4 9
+M  V30 7 1 5 6
+M  V30 8 2 6 7
+M  V30 9 1 7 8
+M  V30 10 2 9 8
+M  V30 11 1 10 11
+M  V30 12 2 11 12
+M  V30 13 1 11 16
+M  V30 14 1 12 13
+M  V30 15 2 13 14
+M  V30 16 1 14 15
+M  V30 17 2 16 15
+M  V30 END BOND
+M  V30 END CTAB
+M  END
+$$$$
+OpenBabel04062010473D
+0  0  0     0  0            999 V3000
+M  V30 BEGIN CTAB
+M  V30 COUNTS 18 19 0 0 0
+M  V30 BEGIN ATOM
+M  V30 1 O 3.017 1.331 24.236 0
+M  V30 2 C 3.052 2.178 23.393 0
+M  V30 3 N 4.193 2.316 22.503 0
+M  V30 4 C 5.325 1.419 22.576 0
+M  V30 5 C 4.994 0.189 21.735 0
+M  V30 6 C 5.415 0.311 20.271 0
+M  V30 7 C 6.482 -0.459 19.805 0
+M  V30 8 C 6.86 -0.34 18.474 0
+M  V30 9 N 6.222 0.474 17.664 0
+M  V30 10 C 5.19 1.211 18.08 0
+M  V30 11 C 4.743 1.17 19.397 0
+M  V30 12 N 1.974 3.125 23.19 0
+M  V30 13 C 0.779 3.164 24.006 0
+M  V30 14 C 0.674 4.602 24.521 0
+M  V30 15 C -0.645 4.853 25.235 0
+M  V30 16 C -1.817 4.544 24.313 0
+M  V30 17 C -1.766 3.115 23.79 0
+M  V30 18 C -0.417 2.761 23.156 0
+M  V30 END ATOM
+M  V30 BEGIN BOND
+M  V30 1 2 1 2
+M  V30 2 1 2 3
+M  V30 3 1 2 12
+M  V30 4 1 3 4
+M  V30 5 1 4 5
+M  V30 6 1 5 6
+M  V30 7 2 6 7
+M  V30 8 1 6 11
+M  V30 9 1 7 8
+M  V30 10 2 8 9
+M  V30 11 1 9 10
+M  V30 12 2 11 10
+M  V30 13 1 13 12 CFG=6
+M  V30 14 1 13 14
+M  V30 15 1 13 18
+M  V30 16 1 14 15
+M  V30 17 1 15 16
+M  V30 18 1 16 17
+M  V30 19 1 18 17
+M  V30 END BOND
+M  V30 END CTAB
+M  END
+$$$$
+OpenBabel04062010473D
+0  0  0     0  0            999 V3000
+M  V30 BEGIN CTAB
+M  V30 COUNTS 16 17 0 0 0
+M  V30 BEGIN ATOM
+M  V30 1 O 9.383 0.876 21.023 0
+M  V30 2 C 8.815 0.136 21.759 0
+M  V30 3 C 9.393 -0.317 23.094 0
+M  V30 4 C 10.919 -0.31 23.071 0
+M  V30 5 C 11.442 -1.375 22.111 0
+M  V30 6 C 12.951 -1.551 22.211 0
+M  V30 7 C 13.435 -1.707 23.642 0
+M  V30 8 C 12.921 -0.542 24.471 0
+M  V30 9 C 11.405 -0.568 24.489 0
+M  V30 10 N 7.535 -0.369 21.378 0
+M  V30 11 C 6.968 0.067 20.143 0
+M  V30 12 C 5.729 0.697 20.192 0
+M  V30 13 C 5.209 1.113 18.967 0
+M  V30 14 C 5.945 0.893 17.814 0
+M  V30 15 N 7.127 0.298 17.845 0
+M  V30 16 C 7.663 -0.116 18.963 0
+M  V30 END ATOM
+M  V30 BEGIN BOND
+M  V30 1 2 1 2
+M  V30 2 1 2 3
+M  V30 3 1 2 10
+M  V30 4 1 4 3 CFG=1
+M  V30 5 1 4 5
+M  V30 6 1 4 9
+M  V30 7 1 5 6
+M  V30 8 1 6 7
+M  V30 9 1 7 8
+M  V30 10 1 9 8
+M  V30 11 1 10 11
+M  V30 12 2 11 12
+M  V30 13 1 11 16
+M  V30 14 1 12 13
+M  V30 15 2 13 14
+M  V30 16 1 14 15
+M  V30 17 2 16 15
+M  V30 END BOND
+M  V30 END CTAB
+M  END
+$$$$
+OpenBabel04062010473D
+0  0  0     0  0            999 V3000
+M  V30 BEGIN CTAB
+M  V30 COUNTS 13 14 0 0 0
+M  V30 BEGIN ATOM
+M  V30 1 N 10.317 3.011 22.249 0
+M  V30 2 C 9.529 1.771 22.243 0
+M  V30 3 O 9.193 1.272 21.189 0
+M  V30 4 C 9.148 1.108 23.61 0
+M  V30 5 C 7.824 1.011 23.765 0
+M  V30 6 C 7.435 -0.497 23.348 0
+M  V30 7 C 8.803 -1.188 23.006 0
+M  V30 8 C 9.726 -0.454 23.685 0
+M  V30 9 C 11.151 -0.536 23.085 0
+M  V30 10 C 12.157 0.387 23.463 0
+M  V30 11 C 13.411 0.18 22.836 0
+M  V30 12 S 13.216 -1.212 21.792 0
+M  V30 13 C 11.529 -1.529 22.159 0
+M  V30 END ATOM
+M  V30 BEGIN BOND
+M  V30 1 1 1 2
+M  V30 2 2 2 3
+M  V30 3 1 4 2 CFG=6
+M  V30 4 1 4 5
+M  V30 5 1 4 8
+M  V30 6 1 5 6
+M  V30 7 1 6 7
+M  V30 8 1 8 7
+M  V30 9 1 8 9 CFG=6
+M  V30 10 1 9 10
+M  V30 11 2 9 13
+M  V30 12 2 10 11
+M  V30 13 1 11 12
+M  V30 14 1 13 12
+M  V30 END BOND
+M  V30 END CTAB
+M  END
+$$$$
+OpenBabel04062010473D
+0  0  0     0  0            999 V3000
+M  V30 BEGIN CTAB
+M  V30 COUNTS 11 11 0 0 0
+M  V30 BEGIN ATOM
+M  V30 1 N 9.501 5.033 22.996 0
+M  V30 2 C 12.59 0.982 23.125 0
+M  V30 3 O 10.347 5.085 25.299 0
+M  V30 4 C 11.351 1.047 23.77 0
+M  V30 5 O 11.707 6.042 23.503 0
+M  V30 6 C 10.81 2.319 24.039 0
+M  V30 7 C 11.481 3.508 23.675 0
+M  V30 8 C 12.725 3.378 23.04 0
+M  V30 9 C 13.286 2.131 22.766 0
+M  V30 10 Br 13.39 -0.768 22.661 0
+M  V30 11 S 10.82 5.03 23.971 0
+M  V30 END ATOM
+M  V30 BEGIN BOND
+M  V30 1 1 11 1 CFG=6
+M  V30 2 2 2 4
+M  V30 3 1 2 9
+M  V30 4 1 2 10
+M  V30 5 2 11 3
+M  V30 6 1 4 6
+M  V30 7 2 11 5
+M  V30 8 2 6 7
+M  V30 9 1 11 7
+M  V30 10 1 7 8
+M  V30 11 2 9 8
+M  V30 END BOND
+M  V30 END CTAB
+M  END
+$$$$
+OpenBabel04062010473D
+0  0  0     0  0            999 V3000
+M  V30 BEGIN CTAB
+M  V30 COUNTS 7 7 0 0 0
+M  V30 BEGIN ATOM
+M  V30 1 N 3.785 2.023 19.567 0
+M  V30 2 C 4.751 1.187 19.156 0
+M  V30 3 C 5.193 0.102 19.956 0
+M  V30 4 N 6.118 -0.771 19.531 0
+M  V30 5 C 6.631 -0.544 18.275 0
+M  V30 6 N 6.296 0.461 17.443 0
+M  V30 7 C 5.36 1.316 17.878 0
+M  V30 END ATOM
+M  V30 BEGIN BOND
+M  V30 1 1 1 2
+M  V30 2 2 2 3
+M  V30 3 1 2 7
+M  V30 4 1 3 4
+M  V30 5 2 4 5
+M  V30 6 1 5 6
+M  V30 7 2 7 6
+M  V30 END BOND
+M  V30 END CTAB
+M  END
+$$$$
+OpenBabel04062010473D
+0  0  0     0  0            999 V3000
+M  V30 BEGIN CTAB
+M  V30 COUNTS 15 16 0 0 0
+M  V30 BEGIN ATOM
+M  V30 1 N 9.956 1.422 21.355 0
+M  V30 2 C 9.817 0.455 21.963 0
+M  V30 3 O 7.362 -5.927 25.41 0
+M  V30 4 C 9.649 -0.698 22.751 0
+M  V30 5 N 10.264 -1.84 22.326 0
+M  V30 6 C 8.945 -0.599 23.939 0
+M  V30 7 N 9.593 -4.099 25.24 0
+M  V30 8 C 8.874 -1.71 24.773 0
+M  V30 9 C 9.513 -2.915 24.415 0
+M  V30 10 C 10.185 -2.902 23.147 0
+M  V30 11 C 9.955 -5.417 24.647 0
+M  V30 12 C 8.966 -5.922 23.59 0
+M  V30 13 C 7.501 -5.707 24.011 0
+M  V30 14 C 7.351 -4.8 26.252 0
+M  V30 15 C 8.767 -4.208 26.474 0
+M  V30 END ATOM
+M  V30 BEGIN BOND
+M  V30 1 3 1 2
+M  V30 2 1 2 4
+M  V30 3 1 3 13
+M  V30 4 1 3 14
+M  V30 5 2 4 5
+M  V30 6 1 4 6
+M  V30 7 1 5 10
+M  V30 8 2 6 8
+M  V30 9 1 7 9
+M  V30 10 1 7 11
+M  V30 11 1 7 15
+M  V30 12 1 8 9
+M  V30 13 2 10 9
+M  V30 14 1 11 12
+M  V30 15 1 13 12
+M  V30 16 1 14 15
+M  V30 END BOND
+M  V30 END CTAB
+M  END
+$$$$
+OpenBabel04062010473D
+0  0  0     0  0            999 V3000
+M  V30 BEGIN CTAB
+M  V30 COUNTS 19 21 0 0 0
+M  V30 BEGIN ATOM
+M  V30 1 C 13.913 -1.259 23.223 0
+M  V30 2 N 12.511 -0.97 23.531 0
+M  V30 3 O 9.1 1.255 21.153 0
+M  V30 4 C 11.615 -1.933 22.877 0
+M  V30 5 N 9.924 -0.228 22.633 0
+M  V30 6 C 10.165 -1.584 23.119 0
+M  V30 7 N 6.783 0.288 17.839 0
+M  V30 8 C 10.742 0.736 23.359 0
+M  V30 9 N 4.786 1.469 18.505 0
+M  V30 10 C 12.197 0.405 23.135 0
+M  V30 11 C 9.159 0.102 21.578 0
+M  V30 12 C 8.378 -1.009 20.894 0
+M  V30 13 C 7.526 -0.403 19.832 0
+M  V30 14 C 7.768 -0.404 18.491 0
+M  V30 15 C 5.886 0.747 18.755 0
+M  V30 16 C 4.072 1.805 19.587 0
+M  V30 17 C 4.405 1.463 20.898 0
+M  V30 18 C 5.548 0.73 21.135 0
+M  V30 19 C 6.323 0.348 20.033 0
+M  V30 END ATOM
+M  V30 BEGIN BOND
+M  V30 1 1 1 2
+M  V30 2 1 2 4
+M  V30 3 1 2 10
+M  V30 4 2 3 11
+M  V30 5 1 4 6
+M  V30 6 1 11 5
+M  V30 7 1 6 5
+M  V30 8 1 5 8
+M  V30 9 1 7 14
+M  V30 10 1 7 15
+M  V30 11 1 10 8
+M  V30 12 2 15 9
+M  V30 13 1 9 16
+M  V30 14 1 11 12
+M  V30 15 1 12 13
+M  V30 16 2 14 13
+M  V30 17 1 13 19
+M  V30 18 1 15 19
+M  V30 19 2 16 17
+M  V30 20 1 17 18
+M  V30 21 2 19 18
+M  V30 END BOND
+M  V30 END CTAB
+M  END
+$$$$
+OpenBabel04062010473D
+0  0  0     0  0            999 V3000
+M  V30 BEGIN CTAB
+M  V30 COUNTS 18 19 0 0 0
+M  V30 BEGIN ATOM
+M  V30 1 N 8.542 0.585 24.925 0
+M  V30 2 C 7.794 1.345 24.024 0
+M  V30 3 O 8.264 2.345 23.458 0
+M  V30 4 C 9.926 0.918 25.249 0
+M  V30 5 N 14.06 -1.853 20.555 0
+M  V30 6 O 3.564 0.957 23.673 0
+M  V30 7 C 10.845 0.299 24.235 0
+M  V30 8 N 6.425 0.845 23.815 0
+M  V30 9 C 12.007 0.962 23.85 0
+M  V30 10 C 12.855 0.386 22.907 0
+M  V30 11 C 12.521 -0.849 22.343 0
+M  V30 12 C 13.358 -1.419 21.358 0
+M  V30 13 C 11.363 -1.521 22.729 0
+M  V30 14 C 10.527 -0.946 23.677 0
+M  V30 15 C 5.572 0.728 25.043 0
+M  V30 16 C 4.14 0.228 24.742 0
+M  V30 17 C 4.307 0.927 22.472 0
+M  V30 18 C 5.702 1.537 22.715 0
+M  V30 END ATOM
+M  V30 BEGIN BOND
+M  V30 1 1 1 2
+M  V30 2 1 1 4
+M  V30 3 2 2 3
+M  V30 4 1 2 8
+M  V30 5 1 4 7
+M  V30 6 3 5 12
+M  V30 7 1 6 16
+M  V30 8 1 6 17
+M  V30 9 2 7 9
+M  V30 10 1 7 14
+M  V30 11 1 8 15
+M  V30 12 1 8 18
+M  V30 13 1 9 10
+M  V30 14 2 10 11
+M  V30 15 1 12 11
+M  V30 16 1 11 13
+M  V30 17 2 14 13
+M  V30 18 1 16 15
+M  V30 19 1 17 18
+M  V30 END BOND
+M  V30 END CTAB
+M  END
+$$$$

Mercurial > repos > bgruening > rdock_rbdock

comparison test-data/input_v3000.sdf @ 7:309fd04bcfd2 draft