test_3.01.xyz OpenBabel02131310123D 42 46 0 0 0 0 0 0 0 0999 V2000 0.7059 -6.5406 0.1625 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9667 -5.8922 0.2277 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0404 -4.5328 0.2064 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4388 -5.8080 0.0783 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3908 -4.3902 0.0546 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8609 -3.7501 0.1193 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9831 -2.3856 0.1012 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5619 -3.5897 -0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4172 -2.2456 -0.0492 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1109 -1.6994 0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4113 -1.1366 -0.1334 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5740 0.0478 -0.1061 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2344 -0.2367 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6990 0.7299 0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1128 1.3249 -0.1493 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0839 2.3608 -0.0983 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2304 2.0706 -0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2027 3.2100 -0.0035 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6129 4.3460 0.8336 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6729 4.5811 0.6997 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5132 3.7789 -0.1146 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3055 1.5131 -0.2251 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4463 3.7462 -1.4131 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0267 2.7012 -2.3424 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3284 4.9731 1.5648 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3997 2.8210 0.5786 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6586 -7.6258 0.1801 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8739 -6.4863 0.2948 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9862 -4.0078 0.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4066 -6.2950 0.0281 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5355 -4.0635 -0.0848 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0078 -1.1636 -1.0504 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1161 -1.1270 0.7035 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7460 0.4928 0.1183 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5217 3.8858 0.2856 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5080 4.1889 -1.1302 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5161 4.1401 -1.8224 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1402 4.5840 -1.3217 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2762 3.1500 -3.3074 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9336 2.2724 -1.9208 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3212 1.8920 -2.5257 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6672 3.5291 1.1809 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 1 2 2 0 0 0 0 2 28 1 0 0 0 0 3 2 1 0 0 0 0 3 29 1 0 0 0 0 4 1 1 0 0 0 0 5 4 2 0 0 0 0 5 6 1 0 0 0 0 6 3 2 0 0 0 0 7 6 1 0 0 0 0 8 5 1 0 0 0 0 9 8 2 0 0 0 0 9 10 1 0 0 0 0 10 7 2 0 0 0 0 11 12 1 0 0 0 0 11 9 1 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 13 10 1 0 0 0 0 13 14 2 0 0 0 0 14 34 1 0 0 0 0 15 12 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 14 1 0 0 0 0 18 26 1 1 0 0 0 18 19 1 0 0 0 0 19 25 2 0 0 0 0 20 19 1 0 0 0 0 21 16 1 0 0 0 0 21 35 1 0 0 0 0 21 20 1 0 0 0 0 22 15 2 0 0 0 0 23 38 1 0 0 0 0 23 18 1 0 0 0 0 24 40 1 0 0 0 0 24 23 1 0 0 0 0 26 42 1 0 0 0 0 30 4 1 0 0 0 0 31 8 1 0 0 0 0 32 11 1 0 0 0 0 36 21 1 0 0 0 0 37 23 1 0 0 0 0 39 24 1 0 0 0 0 41 24 1 0 0 0 0 M END $$$$ test_3.02.xyz OpenBabel02131310123D 42 46 0 0 0 0 0 0 0 0999 V2000 0.8505 -6.6165 0.0776 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0971 -5.9391 0.1138 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1386 -4.5783 0.0977 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3127 -5.9105 0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2983 -4.4919 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9393 -3.8230 0.0449 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0293 -2.4559 0.0307 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4896 -3.7185 -0.0442 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3766 -2.3714 -0.0572 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0820 -1.7951 -0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3980 -1.2856 -0.1097 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5883 -0.0821 -0.0958 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2403 -0.3355 -0.0407 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6714 0.6528 -0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1581 1.1821 -0.1244 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1535 2.2419 -0.0935 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1689 1.9816 -0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1160 3.1458 -0.0494 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5147 4.2636 0.7981 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7735 4.4826 0.6698 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6163 3.6494 -0.1105 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3566 1.3415 -0.1731 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3070 3.6426 -1.4811 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1934 4.8691 -1.5781 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2230 4.8960 1.5314 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3330 2.7862 0.5097 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8289 -7.7026 0.0908 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0193 -6.5121 0.1546 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0729 -4.0315 0.1247 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2699 -6.4197 -0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4530 -4.2146 -0.0733 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0164 -1.3215 -1.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0818 -1.2973 0.7445 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7263 0.4410 0.0406 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6157 3.7372 0.3165 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6491 4.0488 -1.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7538 2.8195 -2.0405 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3347 3.8523 -1.9261 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3463 5.1383 -2.6263 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7488 5.7269 -1.0745 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1671 4.6817 -1.1303 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5833 3.4895 1.1244 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 1 2 2 0 0 0 0 2 28 1 0 0 0 0 3 2 1 0 0 0 0 3 29 1 0 0 0 0 4 1 1 0 0 0 0 5 4 2 0 0 0 0 5 6 1 0 0 0 0 6 3 2 0 0 0 0 7 6 1 0 0 0 0 8 5 1 0 0 0 0 9 8 2 0 0 0 0 9 10 1 0 0 0 0 10 7 2 0 0 0 0 11 12 1 0 0 0 0 11 9 1 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 13 10 1 0 0 0 0 13 14 2 0 0 0 0 14 34 1 0 0 0 0 15 12 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 14 1 0 0 0 0 18 17 1 0 0 0 0 18 26 1 1 0 0 0 18 19 1 0 0 0 0 19 25 2 0 0 0 0 20 19 1 0 0 0 0 21 16 1 0 0 0 0 21 35 1 0 0 0 0 21 20 1 0 0 0 0 22 15 2 0 0 0 0 23 18 1 0 0 0 0 24 23 1 0 0 0 0 24 41 1 0 0 0 0 24 40 1 0 0 0 0 26 42 1 0 0 0 0 30 4 1 0 0 0 0 31 8 1 0 0 0 0 32 11 1 0 0 0 0 36 21 1 0 0 0 0 37 23 1 0 0 0 0 38 23 1 0 0 0 0 39 24 1 0 0 0 0 M END $$$$ test_3.03.xyz OpenBabel02131310123D 42 46 0 0 0 0 0 0 0 0999 V2000 0.7181 -6.6092 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9842 -5.9683 0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0646 -4.6091 0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4252 -5.8696 0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3702 -4.4519 0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8867 -3.8191 0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0158 -2.4550 0.0297 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5397 -3.6440 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3883 -2.3007 0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0768 -1.7621 0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3798 -1.1860 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5360 -0.0064 0.0230 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1939 -0.2987 0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7422 0.6641 0.0457 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0655 1.2729 0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0307 2.3086 0.0524 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2821 2.0126 0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2933 3.1128 0.0325 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7434 4.3975 0.6465 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5503 4.6137 0.5891 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4985 3.7137 0.0518 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2588 1.4726 0.0180 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7629 3.4135 -1.3905 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7111 3.9215 -2.3583 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5107 5.1678 1.1549 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3911 2.7247 0.8029 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6655 -7.6943 0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8903 -6.5678 0.0239 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0147 -4.0897 0.0357 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3971 -6.3507 -0.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5174 -4.1120 -0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0242 -1.1884 -0.8735 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0394 -1.1948 0.8841 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7912 0.4200 0.0673 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3989 3.8162 0.6607 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7472 4.0436 -0.9622 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5640 4.1497 -1.3046 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2085 2.4942 -1.7732 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0922 3.2001 -2.4961 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2752 4.8607 -2.0214 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1687 4.0998 -3.3343 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7764 3.5308 1.1705 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 28 1 0 0 0 0 2 3 2 0 0 0 0 3 29 1 0 0 0 0 4 1 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 3 1 0 0 0 0 6 7 2 0 0 0 0 8 5 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 7 1 0 0 0 0 10 13 1 0 0 0 0 11 9 1 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 12 15 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 17 1 0 0 0 0 14 34 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 18 17 1 0 0 0 0 18 19 1 0 0 0 0 18 26 1 1 0 0 0 19 25 2 0 0 0 0 20 19 1 0 0 0 0 21 16 1 0 0 0 0 21 20 1 0 0 0 0 21 35 1 0 0 0 0 22 15 2 0 0 0 0 23 37 1 0 0 0 0 23 18 1 0 0 0 0 24 40 1 0 0 0 0 24 23 1 0 0 0 0 26 42 1 0 0 0 0 27 1 1 0 0 0 0 30 4 1 0 0 0 0 31 8 1 0 0 0 0 32 11 1 0 0 0 0 36 21 1 0 0 0 0 38 23 1 0 0 0 0 39 24 1 0 0 0 0 41 24 1 0 0 0 0 M END $$$$