test_1.01.xyz OpenBabel02131310103D 58 62 0 0 0 0 0 0 0 0999 V2000 -0.9856 -6.4465 0.7877 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5883 -5.2277 0.6075 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1888 -5.5631 0.2355 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4061 -6.6331 0.6036 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5990 -4.3067 0.0492 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7797 -4.1506 0.2323 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1078 -2.8445 -0.0231 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1089 -3.0164 -0.3145 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0445 -2.1748 -0.3308 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4173 -1.2248 -1.2838 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4915 -2.5610 -0.5846 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5043 -0.3288 -0.6056 N 0 0 2 0 0 0 0 0 0 0 0 0 0.1078 -0.7134 -0.6385 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6116 0.0604 0.4786 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0975 1.4424 0.6657 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9374 1.9251 0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7491 1.0565 -0.8928 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4447 3.3174 0.2251 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6364 3.4876 0.4144 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4820 4.4381 0.2075 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9107 5.7072 0.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0010 6.7697 0.6417 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2914 6.5866 0.2028 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7172 5.3364 -0.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8318 4.2848 -0.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5313 -0.4542 -1.9935 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1009 0.1147 0.2138 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8694 -0.7754 0.4634 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4613 1.2552 -0.3615 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8370 1.4135 -0.7044 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1589 5.9252 1.0372 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0005 -8.0067 0.8181 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5923 -7.2978 1.0796 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6544 -5.0916 0.7488 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2555 -5.6790 0.0898 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9856 -2.3940 0.1773 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4026 -0.7515 -1.3118 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1243 -1.3846 -2.3271 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0488 -2.4644 0.3544 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0378 -3.2850 -1.2007 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4917 -0.4882 1.4185 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6366 2.0597 1.3710 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8034 1.2742 -0.7148 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5511 1.3340 -1.9376 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3544 7.7304 0.9907 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9798 7.4285 0.2098 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7299 5.1995 -0.6233 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1510 3.3196 -0.6166 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6166 0.6066 -2.1941 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0714 -0.9032 -2.7747 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5195 -0.8957 -2.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4636 1.3406 0.1817 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9313 2.4032 -1.1509 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1430 0.6508 -1.4175 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6525 5.0948 0.8872 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0760 -8.0029 0.6413 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8243 -8.3542 1.8404 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5466 -8.7394 0.1443 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 2 34 1 0 0 0 0 2 1 2 0 0 0 0 3 4 2 0 0 0 0 4 1 1 0 0 0 0 4 32 1 0 0 0 0 5 6 2 0 0 0 0 5 3 1 0 0 0 0 6 2 1 0 0 0 0 7 36 1 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 7 1 0 0 0 0 10 11 1 0 0 0 0 11 8 1 0 0 0 0 11 39 1 0 0 0 0 12 10 1 6 0 0 0 13 12 1 0 0 0 0 13 9 1 0 0 0 0 13 14 1 0 0 0 0 13 26 1 6 0 0 0 14 15 1 0 0 0 0 14 41 1 1 0 0 0 15 42 1 0 0 0 0 16 18 1 0 0 0 0 16 15 2 0 0 0 0 17 43 1 0 0 0 0 17 12 1 0 0 0 0 17 16 1 0 0 0 0 18 19 2 0 0 0 0 20 18 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 31 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 23 22 2 0 0 0 0 24 25 2 0 0 0 0 24 23 1 0 0 0 0 25 20 1 0 0 0 0 27 28 2 0 0 0 0 27 14 1 0 0 0 0 29 27 1 0 0 0 0 30 29 1 0 0 0 0 30 52 1 0 0 0 0 32 57 1 0 0 0 0 35 3 1 0 0 0 0 37 10 1 0 0 0 0 38 10 1 0 0 0 0 40 11 1 0 0 0 0 44 17 1 0 0 0 0 47 24 1 0 0 0 0 48 25 1 0 0 0 0 49 26 1 0 0 0 0 50 26 1 0 0 0 0 51 26 1 0 0 0 0 53 30 1 0 0 0 0 54 30 1 0 0 0 0 55 31 1 0 0 0 0 56 32 1 0 0 0 0 58 32 1 0 0 0 0 M END $$$$ test_1.02.xyz OpenBabel02131310103D 58 62 0 0 0 0 0 0 0 0999 V2000 -0.1439 -6.3285 1.2839 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9543 -5.2284 1.1655 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6624 -5.2463 0.1094 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1710 -6.3554 0.7585 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8570 -4.1082 -0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4409 -4.1099 0.5022 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0207 -2.8977 0.2324 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0539 -2.8168 -0.6131 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0994 -2.1271 -0.4212 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7877 -1.0026 -2.0364 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2391 -2.2241 -1.2727 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9440 -0.1553 -1.2191 N 0 0 2 0 0 0 0 0 0 0 0 0 -0.3425 -0.7172 -0.8566 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8824 0.0868 0.3379 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5689 1.5386 0.2598 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2092 2.0617 -0.6681 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8963 1.2056 -1.6748 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3584 3.5412 -0.8366 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1484 4.0288 -1.9333 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7461 4.3561 0.3317 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6598 5.7562 0.2433 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0024 6.5322 1.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4509 5.9367 2.5129 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5765 4.5450 2.5985 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2245 3.7768 1.5141 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3239 -0.7057 -2.0176 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3795 -0.0957 0.4712 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9041 -1.0452 0.9910 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0501 0.9032 -0.0834 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4754 0.8291 -0.0727 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2575 6.3625 -0.8700 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0060 -7.6049 0.9249 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5198 -7.2091 1.7952 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9604 -5.2144 1.5688 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6649 -5.2410 -0.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8807 -2.5420 0.6175 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6498 -0.4145 -2.3629 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2737 -1.3225 -2.9490 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9900 -1.9453 -0.5243 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7213 -2.9405 -1.9483 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4457 -0.3178 1.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0563 2.1736 0.9869 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9217 1.5618 -1.8073 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4054 1.3440 -2.6457 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9115 7.6066 1.2647 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7185 6.5603 3.3626 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9478 4.0790 3.5046 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3294 2.7016 1.5627 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6168 0.3044 -2.2764 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8686 -1.1645 -2.8879 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2174 -1.2742 -1.7856 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8340 1.7380 -0.5554 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8156 -0.0463 -0.6223 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8482 0.7725 0.9477 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1410 5.6647 -1.5443 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9908 -7.4840 0.4738 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1430 -7.8462 1.9832 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5198 -8.4660 0.4569 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 2 1 1 0 0 0 0 2 34 1 0 0 0 0 3 4 1 0 0 0 0 4 32 1 0 0 0 0 4 1 2 0 0 0 0 5 3 2 0 0 0 0 5 6 1 0 0 0 0 6 2 2 0 0 0 0 7 6 1 0 0 0 0 7 36 1 0 0 0 0 8 9 2 0 0 0 0 8 5 1 0 0 0 0 9 7 1 0 0 0 0 10 11 1 0 0 0 0 11 8 1 0 0 0 0 11 39 1 0 0 0 0 12 10 1 6 0 0 0 12 13 1 0 0 0 0 13 9 1 0 0 0 0 13 14 1 0 0 0 0 13 26 1 6 0 0 0 14 27 1 0 0 0 0 14 41 1 1 0 0 0 15 14 1 0 0 0 0 15 42 1 0 0 0 0 16 15 2 0 0 0 0 17 12 1 0 0 0 0 17 16 1 0 0 0 0 18 16 1 0 0 0 0 18 20 1 0 0 0 0 19 18 2 0 0 0 0 20 25 1 0 0 0 0 21 20 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 25 24 2 0 0 0 0 26 51 1 0 0 0 0 27 28 2 0 0 0 0 29 30 1 0 0 0 0 29 27 1 0 0 0 0 30 54 1 0 0 0 0 31 21 1 0 0 0 0 32 57 1 0 0 0 0 35 3 1 0 0 0 0 37 10 1 0 0 0 0 38 10 1 0 0 0 0 40 11 1 0 0 0 0 43 17 1 0 0 0 0 44 17 1 0 0 0 0 45 22 1 0 0 0 0 49 26 1 0 0 0 0 50 26 1 0 0 0 0 52 30 1 0 0 0 0 53 30 1 0 0 0 0 55 31 1 0 0 0 0 56 32 1 0 0 0 0 58 32 1 0 0 0 0 M END $$$$ test_1.03.xyz OpenBabel02131310103D 58 62 0 0 0 0 0 0 0 0999 V2000 -1.0604 -6.4358 -0.1032 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5807 -5.1989 -0.3858 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1373 -5.5286 0.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3010 -6.6196 0.2417 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6319 -4.2535 0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7181 -4.1001 -0.3237 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9572 -2.7706 -0.5525 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2117 -2.9426 -0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2119 -2.0891 -0.3585 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7575 -1.1549 -0.4949 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5999 -2.4801 0.2123 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6997 -0.2464 -0.1153 N 0 0 2 0 0 0 0 0 0 0 0 0 0.3480 -0.6105 -0.5040 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5381 0.0918 0.5257 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2064 1.5437 0.6191 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9543 2.0256 0.2124 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0238 1.1359 -0.3233 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3173 3.4695 0.3838 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3855 3.7509 0.8973 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3625 4.5036 -0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5817 5.8400 0.3108 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3334 6.8211 -0.0894 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4150 6.4916 -0.8725 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6206 5.1705 -1.2873 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7354 4.2001 -0.8817 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0174 -0.2105 -1.9295 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0306 -0.0557 0.3476 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5931 -0.5727 -0.5795 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6681 0.4721 1.3900 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0942 0.3994 1.3925 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6334 6.1971 1.0416 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8038 -8.0137 0.5411 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7101 -7.3043 -0.1446 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6236 -5.0658 -0.6501 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1817 -5.6424 0.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8212 -2.3385 -0.8238 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7140 -0.6895 -0.2393 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7770 -1.3275 -1.5771 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7989 -2.3605 1.2833 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3259 -3.2087 -0.1657 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3339 -0.3551 1.5055 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9490 2.1909 1.0628 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9539 1.3675 0.2017 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1999 1.3948 -1.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1465 7.8380 0.2299 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1077 7.2722 -1.1779 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4625 4.9155 -1.9216 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8775 3.1799 -1.2087 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0336 0.8649 -2.0534 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7486 -0.6399 -2.6071 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9633 -0.5651 -2.2153 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4259 0.8965 2.3041 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5060 0.9022 0.5198 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4245 -0.6374 1.3910 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1865 5.3985 1.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8650 -8.0051 0.7898 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2601 -8.4539 1.3823 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6602 -8.6747 -0.3187 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 2 6 2 0 0 0 0 2 1 1 0 0 0 0 3 35 1 0 0 0 0 4 3 1 0 0 0 0 4 32 1 0 0 0 0 5 3 2 0 0 0 0 6 5 1 0 0 0 0 7 9 1 0 0 0 0 7 6 1 0 0 0 0 8 5 1 0 0 0 0 8 11 1 0 0 0 0 9 8 2 0 0 0 0 10 37 1 0 0 0 0 10 11 1 0 0 0 0 11 39 1 0 0 0 0 12 10 1 6 0 0 0 13 9 1 0 0 0 0 13 12 1 0 0 0 0 13 14 1 0 0 0 0 13 26 1 6 0 0 0 14 15 1 0 0 0 0 14 41 1 1 0 0 0 15 42 1 0 0 0 0 16 18 1 0 0 0 0 16 15 2 0 0 0 0 17 12 1 0 0 0 0 17 43 1 0 0 0 0 17 16 1 0 0 0 0 18 19 2 0 0 0 0 20 21 2 0 0 0 0 20 18 1 0 0 0 0 21 31 1 0 0 0 0 22 45 1 0 0 0 0 22 21 1 0 0 0 0 23 22 2 0 0 0 0 24 25 2 0 0 0 0 24 23 1 0 0 0 0 25 20 1 0 0 0 0 27 14 1 0 0 0 0 27 29 1 0 0 0 0 28 27 2 0 0 0 0 29 30 1 0 0 0 0 30 52 1 0 0 0 0 31 55 1 0 0 0 0 32 56 1 0 0 0 0 32 57 1 0 0 0 0 33 1 1 0 0 0 0 34 2 1 0 0 0 0 36 7 1 0 0 0 0 38 10 1 0 0 0 0 40 11 1 0 0 0 0 44 17 1 0 0 0 0 46 23 1 0 0 0 0 47 24 1 0 0 0 0 48 25 1 0 0 0 0 49 26 1 0 0 0 0 50 26 1 0 0 0 0 51 26 1 0 0 0 0 53 30 1 0 0 0 0 54 30 1 0 0 0 0 58 32 1 0 0 0 0 M END $$$$ test_1.04.xyz OpenBabel02131310103D 58 62 0 0 0 0 0 0 0 0999 V2000 -0.8760 -6.4066 0.6475 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4952 -5.2046 0.4152 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3128 -5.4559 0.3056 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5312 -6.5512 0.5947 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7061 -4.2166 0.0697 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6873 -4.1025 0.1214 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0267 -2.8045 -0.1629 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2099 -2.9091 -0.2392 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1295 -2.0964 -0.3512 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5393 -1.1002 -1.1335 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5975 -2.4184 -0.4001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5603 -0.2177 -0.5362 N 0 0 2 0 0 0 0 0 0 0 0 0 0.1767 -0.6330 -0.6557 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6282 0.1335 0.4101 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1303 1.5171 0.6416 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9208 2.0241 0.0279 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7928 1.1700 -0.8244 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3775 3.4323 0.2576 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5548 3.6373 0.4983 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3838 4.5218 0.1819 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7589 5.8105 0.6023 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1807 6.8463 0.5534 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4482 6.6179 0.0694 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8206 5.3479 -0.3852 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9076 4.3218 -0.3258 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3798 -0.3957 -2.0509 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0851 0.2734 0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5333 1.2153 -0.5669 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8220 -0.7777 0.3999 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2100 -0.7521 0.0666 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9844 6.0714 1.0498 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1438 -7.9079 0.8595 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4819 -7.2771 0.8779 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5736 -5.1034 0.4550 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3914 -5.5393 0.2607 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9274 -2.3847 -0.0342 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5118 -0.6015 -1.1048 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3226 -1.2898 -2.1904 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0708 -2.2848 0.5792 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2125 -3.1387 -0.9520 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5961 -0.4200 1.3525 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7191 2.1232 1.3167 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8322 1.4106 -0.5959 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6410 1.4346 -1.8798 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1340 7.8229 0.8972 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1597 7.4396 0.0342 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8144 5.1712 -0.7813 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1939 3.3430 -0.6831 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4893 0.6613 -2.2604 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2880 -0.8265 -2.7884 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3473 -0.8684 -2.1771 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6434 -1.6634 0.4797 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6919 0.1206 0.4998 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3425 -0.7296 -1.0134 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5049 5.2518 0.9371 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2305 -7.8710 0.7844 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8831 -8.2666 1.8596 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7772 -8.6493 0.1435 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 2 34 1 0 0 0 0 2 1 2 0 0 0 0 3 4 2 0 0 0 0 4 1 1 0 0 0 0 4 32 1 0 0 0 0 5 6 2 0 0 0 0 5 3 1 0 0 0 0 6 2 1 0 0 0 0 7 36 1 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 7 1 0 0 0 0 10 37 1 0 0 0 0 10 11 1 0 0 0 0 11 8 1 0 0 0 0 11 39 1 0 0 0 0 12 10 1 6 0 0 0 13 12 1 0 0 0 0 13 9 1 0 0 0 0 13 14 1 0 0 0 0 13 26 1 6 0 0 0 14 15 1 0 0 0 0 14 41 1 1 0 0 0 15 42 1 0 0 0 0 16 18 1 0 0 0 0 16 15 2 0 0 0 0 17 43 1 0 0 0 0 17 12 1 0 0 0 0 17 16 1 0 0 0 0 18 19 2 0 0 0 0 20 18 1 0 0 0 0 20 21 2 0 0 0 0 21 31 1 0 0 0 0 22 21 1 0 0 0 0 22 45 1 0 0 0 0 23 22 2 0 0 0 0 24 25 2 0 0 0 0 24 23 1 0 0 0 0 25 20 1 0 0 0 0 27 29 1 0 0 0 0 27 14 1 0 0 0 0 28 27 2 0 0 0 0 30 29 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 32 57 1 0 0 0 0 35 3 1 0 0 0 0 38 10 1 0 0 0 0 40 11 1 0 0 0 0 44 17 1 0 0 0 0 46 23 1 0 0 0 0 47 24 1 0 0 0 0 48 25 1 0 0 0 0 49 26 1 0 0 0 0 50 26 1 0 0 0 0 51 26 1 0 0 0 0 54 30 1 0 0 0 0 55 31 1 0 0 0 0 56 32 1 0 0 0 0 58 32 1 0 0 0 0 M END $$$$ test_1.05.xyz OpenBabel02131310103D 58 62 0 0 0 0 0 0 0 0999 V2000 -1.0839 -6.2649 0.3131 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6260 -5.0582 -0.0529 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1335 -5.3320 0.4638 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2980 -6.4210 0.5726 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6041 -4.0889 0.1001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7641 -3.9643 -0.1624 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0223 -2.6644 -0.5254 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1725 -2.7820 -0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1537 -1.9646 -0.4368 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5156 -0.7969 0.2454 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5640 -2.2980 0.0783 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6973 -0.2012 -0.7854 N 0 0 1 0 0 0 0 0 0 0 0 0 0.2879 -0.5037 -0.7156 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3656 0.2856 0.4418 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2534 1.6230 0.6461 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2689 2.0706 -0.0661 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9798 1.1871 -1.0346 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7571 3.4799 0.0725 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9298 3.7532 0.0230 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6955 4.5094 0.2825 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5197 4.4319 -0.3989 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5003 5.3870 -0.1479 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2720 6.4041 0.7622 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0527 6.4952 1.4273 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9244 5.5495 1.1765 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3595 -0.1754 -2.0495 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8341 0.5044 0.1802 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2999 1.5118 -0.2855 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5759 -0.5505 0.4996 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9837 -0.4524 0.2758 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7235 3.4674 -1.3260 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8262 -7.7819 0.9663 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7335 -7.1296 0.4046 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6854 -4.9492 -0.2545 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1945 -5.4241 0.6589 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9260 -2.2352 -0.5067 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1481 -0.5607 1.2485 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -0.3723 0.1812 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0513 -2.7677 0.9404 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1602 -2.5584 -0.8034 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3015 -0.2987 1.3645 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2298 2.2612 1.3710 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0519 1.3668 -0.9575 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6876 1.4662 -2.0511 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4357 5.3106 -0.6873 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0519 7.1382 0.9476 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1298 7.2959 2.1367 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8829 5.5941 1.6800 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4037 0.8921 -2.2212 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2141 -0.6311 -2.8488 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3684 -0.5681 -2.1072 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4151 -1.3919 0.6216 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4035 0.3802 0.8339 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1917 -0.3089 -0.7827 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3906 2.8297 -1.0109 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9025 -7.7529 1.1356 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3461 -8.1378 1.8825 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6235 -8.5211 0.1858 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 1 4 2 0 0 0 0 2 1 1 0 0 0 0 3 4 1 0 0 0 0 3 35 1 0 0 0 0 4 32 1 0 0 0 0 5 3 2 0 0 0 0 6 2 2 0 0 0 0 6 5 1 0 0 0 0 7 36 1 0 0 0 0 7 9 1 0 0 0 0 7 6 1 0 0 0 0 8 11 1 0 0 0 0 8 5 1 0 0 0 0 9 8 2 0 0 0 0 10 37 1 0 0 0 0 11 10 1 0 0 0 0 11 39 1 0 0 0 0 12 13 1 0 0 0 0 12 10 1 1 0 0 0 13 9 1 0 0 0 0 13 14 1 0 0 0 0 13 26 1 6 0 0 0 14 15 1 0 0 0 0 14 41 1 1 0 0 0 15 42 1 0 0 0 0 16 18 1 0 0 0 0 16 15 2 0 0 0 0 17 43 1 0 0 0 0 17 12 1 0 0 0 0 17 16 1 0 0 0 0 18 20 1 0 0 0 0 19 18 2 0 0 0 0 20 25 2 0 0 0 0 21 22 2 0 0 0 0 21 20 1 0 0 0 0 22 23 1 0 0 0 0 23 46 1 0 0 0 0 23 24 2 0 0 0 0 24 47 1 0 0 0 0 25 24 1 0 0 0 0 25 48 1 0 0 0 0 27 14 1 0 0 0 0 27 29 1 0 0 0 0 28 27 2 0 0 0 0 30 29 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 31 55 1 0 0 0 0 31 21 1 0 0 0 0 32 56 1 0 0 0 0 32 57 1 0 0 0 0 34 2 1 0 0 0 0 38 10 1 0 0 0 0 40 11 1 0 0 0 0 44 17 1 0 0 0 0 45 22 1 0 0 0 0 49 26 1 0 0 0 0 50 26 1 0 0 0 0 51 26 1 0 0 0 0 54 30 1 0 0 0 0 58 32 1 0 0 0 0 M END $$$$ test_1.06.xyz OpenBabel02131310103D 58 62 0 0 0 0 0 0 0 0999 V2000 -1.3477 -6.2389 0.6878 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8367 -4.9737 0.4843 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9243 -5.5283 0.3055 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0342 -6.5354 0.6002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4516 -4.2268 0.0977 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9197 -3.9620 0.1843 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1234 -2.6309 -0.0740 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0879 -2.9780 -0.2078 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0988 -2.0527 -0.2867 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6036 -1.2889 -1.0524 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5188 -2.6339 -0.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7190 -0.3282 -0.4280 N 0 0 2 0 0 0 0 0 0 0 0 0 0.3031 -0.5983 -0.5662 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4277 0.2209 0.5111 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1702 1.5621 0.7322 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2798 1.9636 0.1434 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0933 1.0362 -0.6830 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7952 3.3602 0.3121 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9738 3.6049 0.3377 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7558 4.4264 0.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3460 4.4665 -0.3974 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2870 5.4780 -0.2466 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1391 6.4317 0.7470 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0379 6.3964 1.5952 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9072 5.3977 1.4371 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2127 -0.2746 -1.9595 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8849 0.3891 0.1475 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7479 -0.4177 0.3528 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1143 1.5481 -0.4740 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4448 1.8154 -0.9166 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4790 3.5582 -1.3998 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5002 -7.9545 0.8348 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0399 -7.0414 0.9225 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8960 -4.7537 0.5515 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9861 -5.7284 0.2344 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9746 -2.1172 0.0784 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6231 -0.8970 -1.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3763 -1.4141 -2.1167 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0118 -2.5929 0.6072 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0482 -3.3939 -0.9577 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4155 -0.3420 1.4499 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3818 2.2331 1.3737 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1431 1.1734 -0.4163 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0059 1.3327 -1.7362 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1276 5.4984 -0.9281 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8879 7.2121 0.8541 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0830 7.1442 2.3725 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7790 5.3538 2.0794 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1723 0.7882 -2.1603 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3951 -0.7821 -2.6995 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2330 -0.6149 -2.0956 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4235 2.8020 -1.3769 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7576 1.0687 -1.6425 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1323 1.8053 -0.0747 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0103 2.8072 -1.0968 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5826 -8.0356 0.7351 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2234 -8.2970 1.8362 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0393 -8.6414 0.1188 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 2 34 1 0 0 0 0 2 1 2 0 0 0 0 3 4 2 0 0 0 0 4 1 1 0 0 0 0 4 32 1 0 0 0 0 5 6 2 0 0 0 0 5 3 1 0 0 0 0 6 2 1 0 0 0 0 7 36 1 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 7 1 0 0 0 0 10 37 1 0 0 0 0 10 11 1 0 0 0 0 11 8 1 0 0 0 0 11 39 1 0 0 0 0 12 10 1 6 0 0 0 13 12 1 0 0 0 0 13 9 1 0 0 0 0 13 14 1 0 0 0 0 13 26 1 6 0 0 0 14 15 1 0 0 0 0 14 41 1 1 0 0 0 15 42 1 0 0 0 0 16 18 1 0 0 0 0 16 15 2 0 0 0 0 17 12 1 0 0 0 0 17 43 1 0 0 0 0 17 16 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 25 2 0 0 0 0 21 22 2 0 0 0 0 21 20 1 0 0 0 0 22 23 1 0 0 0 0 23 46 1 0 0 0 0 23 24 2 0 0 0 0 24 47 1 0 0 0 0 25 24 1 0 0 0 0 25 48 1 0 0 0 0 27 28 2 0 0 0 0 27 14 1 0 0 0 0 29 27 1 0 0 0 0 30 29 1 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 31 21 1 0 0 0 0 32 57 1 0 0 0 0 35 3 1 0 0 0 0 38 10 1 0 0 0 0 40 11 1 0 0 0 0 44 17 1 0 0 0 0 45 22 1 0 0 0 0 49 26 1 0 0 0 0 50 26 1 0 0 0 0 51 26 1 0 0 0 0 52 30 1 0 0 0 0 53 30 1 0 0 0 0 56 32 1 0 0 0 0 58 32 1 0 0 0 0 M END $$$$ test_1.07.xyz OpenBabel02131310103D 58 62 0 0 0 0 0 0 0 0999 V2000 -1.2546 -6.1878 0.4543 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7466 -4.9290 0.2172 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0284 -5.4237 0.3333 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1340 -6.4544 0.5135 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5523 -4.1291 0.0961 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8252 -3.8944 0.0347 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0270 -2.5630 -0.2291 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1906 -2.8614 -0.1165 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1984 -1.9528 -0.2868 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7433 -1.1541 -0.8315 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6242 -2.4919 -0.1422 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7985 -0.2035 -0.2869 N 0 0 2 0 0 0 0 0 0 0 0 0 0.3994 -0.4902 -0.5298 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4114 0.3142 0.5036 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1614 1.6611 0.7665 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2914 2.0831 0.2363 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1750 1.1645 -0.5217 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7443 3.5043 0.3828 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9074 3.7937 0.5040 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6543 4.5261 0.3712 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4169 4.4130 -0.5157 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4351 5.3606 -0.4739 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3833 6.4055 0.4322 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3049 6.5318 1.3028 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7099 5.5931 1.2603 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0193 -0.1569 -1.9528 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8307 0.5485 0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1824 1.5005 -0.6083 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6714 -0.4115 0.4124 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0379 -0.2812 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4401 3.4195 -1.4343 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6037 -7.8675 0.7758 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9505 -7.0081 0.5996 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8118 -4.7346 0.1703 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0958 -5.6005 0.3756 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8954 -2.0743 -0.1339 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7495 -0.7452 -0.7061 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6018 -1.2949 -1.9087 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0197 -2.4282 0.8778 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2202 -3.2489 -0.6651 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4721 -0.2552 1.4352 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4474 2.3292 1.3572 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2006 1.3156 -0.1777 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1620 1.4530 -1.5802 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2571 5.2567 -1.1706 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1901 7.1337 0.4522 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2603 7.3544 2.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5614 5.6652 1.9269 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0063 0.9097 -2.1328 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6557 -0.6389 -2.6508 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0178 -0.5193 -2.1707 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5624 -1.1404 0.4284 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4618 0.6421 0.3959 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1155 -0.2824 -1.0748 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1513 2.7850 -1.2292 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6920 -7.9240 0.7935 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2274 -8.2330 1.7358 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2389 -8.5508 0.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 33 1 0 0 0 0 2 1 2 0 0 0 0 3 35 1 0 0 0 0 3 4 2 0 0 0 0 4 32 1 0 0 0 0 5 3 1 0 0 0 0 6 5 2 0 0 0 0 6 2 1 0 0 0 0 7 36 1 0 0 0 0 7 6 1 0 0 0 0 8 5 1 0 0 0 0 9 7 1 0 0 0 0 9 8 2 0 0 0 0 10 37 1 0 0 0 0 10 11 1 0 0 0 0 11 8 1 0 0 0 0 11 39 1 0 0 0 0 12 10 1 6 0 0 0 13 12 1 0 0 0 0 13 9 1 0 0 0 0 13 14 1 0 0 0 0 13 26 1 6 0 0 0 14 15 1 0 0 0 0 14 41 1 1 0 0 0 15 42 1 0 0 0 0 16 18 1 0 0 0 0 16 15 2 0 0 0 0 17 12 1 0 0 0 0 17 43 1 0 0 0 0 17 16 1 0 0 0 0 18 19 2 0 0 0 0 20 18 1 0 0 0 0 20 25 2 0 0 0 0 21 22 2 0 0 0 0 21 20 1 0 0 0 0 22 23 1 0 0 0 0 23 46 1 0 0 0 0 23 24 2 0 0 0 0 24 47 1 0 0 0 0 25 24 1 0 0 0 0 25 48 1 0 0 0 0 27 29 1 0 0 0 0 27 14 1 0 0 0 0 28 27 2 0 0 0 0 30 53 1 0 0 0 0 30 29 1 0 0 0 0 30 52 1 0 0 0 0 31 55 1 0 0 0 0 31 21 1 0 0 0 0 32 56 1 0 0 0 0 32 57 1 0 0 0 0 34 2 1 0 0 0 0 38 10 1 0 0 0 0 40 11 1 0 0 0 0 44 17 1 0 0 0 0 45 22 1 0 0 0 0 49 26 1 0 0 0 0 50 26 1 0 0 0 0 51 26 1 0 0 0 0 54 30 1 0 0 0 0 58 32 1 0 0 0 0 M END $$$$ test_1.08.xyz OpenBabel02131310103D 58 62 0 0 0 0 0 0 0 0999 V2000 -1.2110 -6.2994 0.6011 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7581 -5.0806 0.2871 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0363 -5.4506 0.4001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1881 -6.5036 0.6589 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5032 -4.1956 0.0849 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8842 -4.0231 0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1504 -2.7221 -0.3305 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0847 -2.9154 -0.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0509 -2.0708 -0.4391 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4933 -0.9664 -0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4949 -2.4615 -0.2247 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5880 -0.3247 -0.9269 N 0 0 1 0 0 0 0 0 0 0 0 0 0.1866 -0.6190 -0.7560 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3945 0.1818 0.4317 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2493 1.5087 0.6131 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2408 1.9424 -0.1421 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8667 1.0632 -1.1739 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8043 3.3192 0.0285 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9820 3.5415 -0.0908 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8186 4.3912 0.3677 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4037 4.4736 -0.2985 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2925 5.4892 0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9744 6.4047 1.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2462 6.3273 1.6848 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1381 5.3252 1.3452 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5415 -0.3092 -2.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8819 0.3491 0.2513 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7009 -0.5012 0.4584 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1968 1.5577 -0.2245 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5714 1.8273 -0.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7080 3.6054 -1.2987 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7202 -7.8755 1.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8700 -7.1359 0.8106 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8309 -4.9319 0.2428 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1106 -5.5799 0.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0219 -2.2457 -0.1708 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2315 -0.7599 1.0405 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4933 -0.5533 -0.1540 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0799 -2.9679 0.5512 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9684 -2.6961 -1.1845 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2752 -0.4030 1.3499 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1675 2.1395 1.3849 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9429 1.2315 -1.1746 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5021 1.3632 -2.1612 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2297 5.5429 -0.5051 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6844 7.1884 1.2739 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5002 7.0452 2.4582 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0996 5.2485 1.8392 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5817 0.7550 -2.2468 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0225 -0.7864 -2.8769 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5554 -0.6925 -2.0405 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6212 2.8618 -0.8353 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9376 1.1620 -1.2774 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1703 1.6917 0.3978 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1931 2.8459 -0.9433 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8101 -7.8850 1.0154 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3681 -8.1935 1.9923 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3785 -8.6225 0.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 33 1 0 0 0 0 2 1 2 0 0 0 0 3 35 1 0 0 0 0 3 4 2 0 0 0 0 4 32 1 0 0 0 0 5 3 1 0 0 0 0 6 5 2 0 0 0 0 6 2 1 0 0 0 0 7 36 1 0 0 0 0 7 6 1 0 0 0 0 8 5 1 0 0 0 0 9 7 1 0 0 0 0 9 8 2 0 0 0 0 10 37 1 0 0 0 0 11 8 1 0 0 0 0 11 10 1 0 0 0 0 11 39 1 0 0 0 0 12 13 1 0 0 0 0 12 10 1 1 0 0 0 13 9 1 0 0 0 0 13 14 1 0 0 0 0 13 26 1 6 0 0 0 14 15 1 0 0 0 0 14 41 1 1 0 0 0 15 42 1 0 0 0 0 16 18 1 0 0 0 0 16 15 2 0 0 0 0 17 12 1 0 0 0 0 17 16 1 0 0 0 0 18 20 1 0 0 0 0 19 18 2 0 0 0 0 20 25 2 0 0 0 0 21 22 2 0 0 0 0 21 20 1 0 0 0 0 22 23 1 0 0 0 0 23 46 1 0 0 0 0 23 24 2 0 0 0 0 24 47 1 0 0 0 0 25 24 1 0 0 0 0 25 48 1 0 0 0 0 26 51 1 0 0 0 0 27 14 1 0 0 0 0 27 28 2 0 0 0 0 29 27 1 0 0 0 0 30 29 1 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 31 21 1 0 0 0 0 32 56 1 0 0 0 0 32 57 1 0 0 0 0 34 2 1 0 0 0 0 38 10 1 0 0 0 0 40 11 1 0 0 0 0 43 17 1 0 0 0 0 44 17 1 0 0 0 0 45 22 1 0 0 0 0 49 26 1 0 0 0 0 50 26 1 0 0 0 0 52 30 1 0 0 0 0 53 30 1 0 0 0 0 58 32 1 0 0 0 0 M END $$$$ test_1.09.xyz OpenBabel02131310103D 58 62 0 0 0 0 0 0 0 0999 V2000 -1.0445 4.4656 -1.1936 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9433 3.2578 -1.8359 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8151 3.4286 0.8420 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4786 4.5696 0.1502 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7224 2.1820 0.2103 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2848 2.1083 -1.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2262 0.7860 -1.4754 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9297 0.8323 0.6502 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6079 0.0353 -0.4001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3609 -1.2061 1.9640 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2793 0.3157 1.9957 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4071 -1.8068 1.0554 N 0 0 1 0 0 0 0 0 0 0 0 0 -1.6417 -1.4579 -0.3194 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5633 -2.0581 -1.2018 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7764 -1.6375 -0.7344 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9952 -1.4992 0.5572 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0602 -1.7025 1.5726 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3604 -1.1426 1.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9131 -1.7738 1.9287 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9615 0.0479 0.3944 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1809 1.1953 0.2513 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6941 2.2917 -0.4338 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 2.2395 -0.9522 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7703 1.1092 -0.7859 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2544 0.0180 -0.1042 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0124 -1.9511 -0.7767 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6776 -3.5625 -1.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1504 -4.1917 -2.1115 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2043 -4.0754 -0.0836 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2796 -5.4827 0.0888 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9664 1.2024 0.8223 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5598 5.9343 0.7958 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7792 5.3719 -1.7287 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5993 3.1849 -2.8614 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1406 3.4787 1.8733 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9432 0.4356 -2.3684 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1995 -1.6153 2.9658 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3645 -1.5078 1.6659 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5222 0.6509 2.7118 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2305 0.7335 2.3472 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7322 -1.7498 -2.2355 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5605 -1.4807 -1.4622 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0200 -0.8748 2.2767 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1782 -2.6079 2.1412 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0798 3.1759 -0.5461 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3658 3.1024 -1.4880 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7771 1.0781 -1.1887 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8454 -0.8801 0.0372 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1571 -2.9893 -0.5009 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8124 -1.3671 -0.3378 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0999 -1.8703 -1.8574 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1923 -5.7045 1.0458 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3171 -5.8123 0.1007 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2437 -5.9994 -0.7140 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4244 1.9262 0.5004 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8881 5.8604 1.8323 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5865 6.4331 0.7797 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2633 6.5774 0.2593 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 1 2 0 0 0 0 2 6 1 0 0 0 0 3 35 1 0 0 0 0 4 32 1 0 0 0 0 4 3 2 0 0 0 0 5 8 1 0 0 0 0 5 3 1 0 0 0 0 6 5 2 0 0 0 0 7 6 1 0 0 0 0 7 9 1 0 0 0 0 8 11 1 0 0 0 0 9 13 1 0 0 0 0 9 8 2 0 0 0 0 10 11 1 0 0 0 0 10 37 1 0 0 0 0 11 40 1 0 0 0 0 11 39 1 0 0 0 0 12 17 1 6 0 0 0 12 10 1 0 0 0 0 13 12 1 0 0 0 0 13 26 1 6 0 0 0 14 15 1 0 0 0 0 14 13 1 0 0 0 0 14 41 1 6 0 0 0 15 16 2 0 0 0 0 16 18 1 0 0 0 0 16 17 1 0 0 0 0 17 44 1 0 0 0 0 17 43 1 0 0 0 0 18 19 2 0 0 0 0 20 18 1 0 0 0 0 21 20 1 0 0 0 0 21 31 1 0 0 0 0 22 21 2 0 0 0 0 23 24 2 0 0 0 0 23 22 1 0 0 0 0 24 25 1 0 0 0 0 25 48 1 0 0 0 0 25 20 2 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 27 14 1 0 0 0 0 27 29 1 0 0 0 0 28 27 2 0 0 0 0 29 30 1 0 0 0 0 30 53 1 0 0 0 0 30 52 1 0 0 0 0 32 56 1 0 0 0 0 33 1 1 0 0 0 0 34 2 1 0 0 0 0 36 7 1 0 0 0 0 38 10 1 0 0 0 0 42 15 1 0 0 0 0 45 22 1 0 0 0 0 46 23 1 0 0 0 0 47 24 1 0 0 0 0 51 26 1 0 0 0 0 54 30 1 0 0 0 0 55 31 1 0 0 0 0 57 32 1 0 0 0 0 58 32 1 0 0 0 0 M END $$$$ test_1.10.xyz OpenBabel02131310103D 58 62 0 0 0 0 0 0 0 0999 V2000 -2.1342 -4.1991 1.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3688 -2.9083 1.7373 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2775 -3.4865 -0.7999 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5863 -4.5074 0.0688 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5056 -2.1585 -0.4171 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0474 -1.8821 0.8440 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1248 -0.5198 0.9862 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2549 -0.8928 -1.0425 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6280 0.0581 -0.1473 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7152 0.9086 -2.6139 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6524 -0.5907 -2.3632 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4783 1.6827 -1.4141 N 0 0 1 0 0 0 0 0 0 0 0 0 -1.5013 1.5253 -0.4182 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1266 2.2747 0.8492 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2200 1.8817 1.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1491 1.5640 0.4509 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9053 1.5967 -1.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5195 1.1288 0.8896 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2424 1.8262 1.5496 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9167 -0.2248 0.3926 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0169 -1.2864 0.4873 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3618 -2.5244 -0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5959 -2.6978 -0.6504 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5085 -1.6509 -0.7197 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1607 -0.4191 -0.1903 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8404 2.0453 -0.9375 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1792 3.7640 0.6134 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0351 4.4788 1.0517 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1677 4.1581 -0.1447 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0834 5.5378 -0.4696 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8554 -1.0831 1.1264 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3494 -5.9543 -0.3005 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3701 -5.0124 2.0168 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7783 -2.6798 2.7146 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8513 -3.6932 -1.7735 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4224 -0.0374 1.8107 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0148 1.2025 -3.3745 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6962 1.1667 -3.0107 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3818 -0.9489 -2.3841 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1709 -1.1302 -3.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8789 2.0778 1.6155 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4160 1.8611 2.3896 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3748 0.7132 -1.4374 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4480 2.4537 -1.4283 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6554 -3.3409 0.0263 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8494 -3.6708 -1.0637 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4775 -1.7938 -1.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8474 0.4186 -0.2350 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7241 3.0319 -1.3709 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2567 1.3900 -1.6933 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5605 2.1107 -0.1256 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0130 6.1437 0.4321 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8160 5.6617 -1.0727 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9573 5.8531 -1.0374 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2119 -1.7580 0.8975 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9127 -6.0408 -1.2954 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6738 -6.4342 0.4135 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2869 -6.5174 -0.2891 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 33 1 0 0 0 0 2 34 1 0 0 0 0 3 5 2 0 0 0 0 3 4 1 0 0 0 0 4 1 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 2 2 0 0 0 0 7 36 1 0 0 0 0 8 5 1 0 0 0 0 8 9 2 0 0 0 0 9 7 1 0 0 0 0 10 11 1 0 0 0 0 11 8 1 0 0 0 0 12 10 1 1 0 0 0 12 17 1 0 0 0 0 12 13 1 0 0 0 0 13 9 1 0 0 0 0 13 14 1 0 0 0 0 13 26 1 6 0 0 0 14 15 1 0 0 0 0 14 41 1 1 0 0 0 15 42 1 0 0 0 0 16 18 1 0 0 0 0 16 15 2 0 0 0 0 17 16 1 0 0 0 0 18 19 2 0 0 0 0 20 21 1 0 0 0 0 20 18 1 0 0 0 0 21 31 1 0 0 0 0 22 45 1 0 0 0 0 22 21 2 0 0 0 0 23 22 1 0 0 0 0 24 23 2 0 0 0 0 24 25 1 0 0 0 0 25 20 2 0 0 0 0 26 51 1 0 0 0 0 27 14 1 0 0 0 0 27 28 2 0 0 0 0 29 27 1 0 0 0 0 30 29 1 0 0 0 0 30 52 1 0 0 0 0 32 58 1 0 0 0 0 32 4 1 0 0 0 0 32 57 1 0 0 0 0 35 3 1 0 0 0 0 37 10 1 0 0 0 0 38 10 1 0 0 0 0 39 11 1 0 0 0 0 40 11 1 0 0 0 0 43 17 1 0 0 0 0 44 17 1 0 0 0 0 46 23 1 0 0 0 0 47 24 1 0 0 0 0 48 25 1 0 0 0 0 49 26 1 0 0 0 0 50 26 1 0 0 0 0 53 30 1 0 0 0 0 54 30 1 0 0 0 0 55 31 1 0 0 0 0 56 32 1 0 0 0 0 M END $$$$ test_1.11.xyz OpenBabel02131310103D 58 62 0 0 0 0 0 0 0 0999 V2000 -1.3748 -6.2112 -0.1094 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7759 -4.9384 -0.4266 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8619 -5.4800 0.4163 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0553 -6.5008 0.3152 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4790 -4.1709 0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8326 -3.9122 -0.3183 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9494 -2.5697 -0.5656 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1640 -2.9109 0.0945 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2577 -1.9831 -0.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8711 -1.2517 -0.2895 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5680 -2.5571 0.4082 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8680 -0.2604 0.0230 N 0 0 2 0 0 0 0 0 0 0 0 0 0.5190 -0.5210 -0.4474 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3710 0.2562 0.5227 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0710 1.6737 0.6301 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2821 2.0645 0.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3107 1.0914 -0.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6950 3.4984 0.3621 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8372 3.8274 0.5580 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6056 4.5163 0.2004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3469 4.4085 -0.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3236 5.3936 -0.9378 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3485 6.4682 -0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3964 6.5860 0.9393 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5782 5.6097 1.0558 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3104 -0.1043 -1.8904 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8531 0.2433 0.2377 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3966 -0.2434 -0.7173 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5143 0.8558 1.2186 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9364 0.9030 1.1192 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2974 3.3587 -1.6679 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3153 -7.9282 0.6489 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0893 -7.0248 -0.1854 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7875 -4.7240 -0.7519 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8767 -5.6754 0.7394 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7575 -2.0694 -0.8876 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8443 -0.8614 0.0228 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9434 -1.4329 -1.3683 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7113 -2.4476 1.4892 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2562 -3.3423 0.0754 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2757 -0.2032 1.5137 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6470 2.3841 1.0046 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2248 1.2574 0.3978 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5677 1.3217 -1.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0604 5.3067 -1.7271 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1221 7.2233 -0.1794 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4123 7.4297 1.6209 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3409 5.6786 1.8225 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3960 0.9672 -2.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0592 -0.5789 -2.5167 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6665 -0.4041 -2.2435 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2887 1.4505 1.9937 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2426 1.4150 0.2091 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3551 -0.1014 1.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9663 3.4736 -2.3494 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3576 -8.0025 0.9594 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3099 -8.3166 1.4584 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1695 -8.5832 -0.2152 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 2 6 2 0 0 0 0 2 1 1 0 0 0 0 3 35 1 0 0 0 0 4 3 1 0 0 0 0 4 32 1 0 0 0 0 5 3 2 0 0 0 0 6 5 1 0 0 0 0 7 6 1 0 0 0 0 7 9 1 0 0 0 0 8 5 1 0 0 0 0 8 11 1 0 0 0 0 9 8 2 0 0 0 0 10 37 1 0 0 0 0 10 11 1 0 0 0 0 11 39 1 0 0 0 0 12 10 1 6 0 0 0 13 9 1 0 0 0 0 13 12 1 0 0 0 0 13 14 1 0 0 0 0 13 26 1 6 0 0 0 14 15 1 0 0 0 0 14 41 1 1 0 0 0 15 42 1 0 0 0 0 16 18 1 0 0 0 0 16 15 2 0 0 0 0 17 12 1 0 0 0 0 17 16 1 0 0 0 0 17 43 1 0 0 0 0 18 19 2 0 0 0 0 20 18 1 0 0 0 0 20 25 2 0 0 0 0 21 20 1 0 0 0 0 22 21 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 27 14 1 0 0 0 0 27 29 1 0 0 0 0 28 27 2 0 0 0 0 30 29 1 0 0 0 0 30 52 1 0 0 0 0 31 21 1 0 0 0 0 32 56 1 0 0 0 0 32 57 1 0 0 0 0 33 1 1 0 0 0 0 34 2 1 0 0 0 0 36 7 1 0 0 0 0 38 10 1 0 0 0 0 40 11 1 0 0 0 0 44 17 1 0 0 0 0 45 22 1 0 0 0 0 46 23 1 0 0 0 0 49 26 1 0 0 0 0 50 26 1 0 0 0 0 51 26 1 0 0 0 0 53 30 1 0 0 0 0 54 30 1 0 0 0 0 55 31 1 0 0 0 0 58 32 1 0 0 0 0 M END $$$$ test_1.12.xyz OpenBabel02131310103D 58 62 0 0 0 0 0 0 0 0999 V2000 -2.7142 -3.7925 1.3006 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8215 -2.4598 1.6059 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4855 -3.3312 -0.7214 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0486 -4.2474 0.1362 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5738 -1.9643 -0.4304 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2439 -1.5416 0.7238 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1604 -0.1737 0.7883 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0696 -0.7838 -1.0685 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4415 0.2638 -0.2893 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2123 0.8301 -2.6783 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2508 -0.6381 -2.2956 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0185 1.6918 -1.5337 N 0 0 1 0 0 0 0 0 0 0 0 0 -1.1174 1.6921 -0.6087 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7322 2.4273 0.6681 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4817 1.8103 1.2566 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4390 1.4177 0.4438 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3356 1.6352 -1.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6738 0.7285 0.9459 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4876 1.2592 1.6510 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8087 -0.6757 0.4434 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7706 -1.5783 0.6628 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8667 -2.8662 0.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9855 -3.2404 -0.5789 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0320 -2.3481 -0.7824 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9379 -1.0689 -0.2592 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3447 2.3439 -1.2411 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4905 3.8864 0.3628 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5137 4.3167 -0.1170 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5572 4.6228 0.6835 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4706 6.0212 0.4174 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7224 -1.1828 1.4070 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9662 -5.7327 -0.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1499 -4.5245 1.9731 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3266 -2.1199 2.5027 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9643 -3.6512 -1.6145 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5223 0.3972 1.5258 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5801 1.0234 -3.4077 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1515 1.0961 -3.1632 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7584 -1.0186 -2.1135 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6595 -1.2388 -3.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5669 2.3905 1.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5451 1.6705 2.3266 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8880 0.8483 -1.5317 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8506 2.5740 -1.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0590 -3.5624 0.3232 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0426 -4.2492 -0.9798 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9112 -2.6477 -1.3431 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7384 -0.3516 -0.4028 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0888 3.3098 -1.6601 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7504 1.7286 -2.0357 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1272 2.4860 -0.4999 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4140 6.4599 0.7445 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6423 6.4671 0.9643 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3246 6.2014 -0.6460 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0586 -1.6977 1.1887 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4246 -5.9358 -1.0577 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4560 -6.2505 0.6834 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9654 -6.1688 -0.2209 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 33 1 0 0 0 0 2 34 1 0 0 0 0 3 5 2 0 0 0 0 3 4 1 0 0 0 0 4 1 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 2 2 0 0 0 0 7 36 1 0 0 0 0 8 5 1 0 0 0 0 8 9 2 0 0 0 0 9 7 1 0 0 0 0 10 11 1 0 0 0 0 11 39 1 0 0 0 0 11 8 1 0 0 0 0 12 10 1 1 0 0 0 12 17 1 0 0 0 0 12 13 1 0 0 0 0 13 9 1 0 0 0 0 13 14 1 0 0 0 0 13 26 1 6 0 0 0 14 15 1 0 0 0 0 14 41 1 1 0 0 0 15 42 1 0 0 0 0 16 18 1 0 0 0 0 16 15 2 0 0 0 0 17 16 1 0 0 0 0 18 19 2 0 0 0 0 20 21 1 0 0 0 0 20 18 1 0 0 0 0 21 31 1 0 0 0 0 22 45 1 0 0 0 0 22 21 2 0 0 0 0 23 22 1 0 0 0 0 24 23 2 0 0 0 0 24 25 1 0 0 0 0 25 20 2 0 0 0 0 26 51 1 0 0 0 0 27 14 1 0 0 0 0 27 29 1 0 0 0 0 28 27 2 0 0 0 0 30 29 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 32 4 1 0 0 0 0 32 57 1 0 0 0 0 35 3 1 0 0 0 0 37 10 1 0 0 0 0 38 10 1 0 0 0 0 40 11 1 0 0 0 0 43 17 1 0 0 0 0 44 17 1 0 0 0 0 46 23 1 0 0 0 0 47 24 1 0 0 0 0 48 25 1 0 0 0 0 49 26 1 0 0 0 0 50 26 1 0 0 0 0 54 30 1 0 0 0 0 55 31 1 0 0 0 0 56 32 1 0 0 0 0 58 32 1 0 0 0 0 M END $$$$ test_1.13.xyz OpenBabel02131310103D 58 62 0 0 0 0 0 0 0 0999 V2000 -0.0554 -6.1419 1.2524 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9463 -5.1116 1.0845 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6884 -4.9505 0.0898 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2687 -6.0792 0.7569 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8014 -3.8827 -0.0882 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5069 -3.9746 0.4017 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1790 -2.8214 0.0783 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9170 -2.5872 -0.6954 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2951 -1.9944 -0.5621 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8037 -0.4086 -1.2305 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0685 -1.8944 -1.3185 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4964 -0.1013 -1.7608 N 0 0 1 0 0 0 0 0 0 0 0 0 -0.6312 -0.6147 -1.0211 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9025 0.2466 0.2319 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5251 1.6730 0.0609 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0248 2.1561 -1.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3367 1.2597 -2.1929 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3187 3.6108 -1.1888 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2454 4.1682 -2.2545 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7001 4.3487 0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6414 3.8225 0.9426 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9927 4.5510 2.0765 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4119 5.7836 2.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4810 6.3165 1.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1408 5.5943 0.3077 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8405 -0.6625 -1.9403 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3491 0.1185 0.6452 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8138 -0.8514 1.1846 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0627 1.1831 0.3019 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4610 1.1552 0.5826 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2088 2.6226 0.6712 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1944 -7.2549 0.9738 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3741 -7.0353 1.7799 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9599 -5.1668 1.4647 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6970 -4.8772 -0.2975 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0142 -2.4825 0.5278 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9126 -0.0830 -0.1926 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5478 0.1489 -1.8037 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0035 -2.1528 -0.8086 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1854 -2.1916 -2.3666 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3219 -0.1549 1.0697 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7376 2.3222 0.8968 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2491 1.5975 -2.6831 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4587 1.3408 -2.9388 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7250 4.1399 2.7608 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6973 6.3331 3.2154 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0293 7.2843 1.6291 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5734 5.9877 -0.4063 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2102 0.3305 -2.1650 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5659 -1.1468 -2.8708 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6493 -1.2335 -1.4989 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8619 2.1120 0.2479 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9426 0.3404 0.0455 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6368 1.0269 1.6486 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 2.4437 1.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1780 -7.0670 0.5432 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3228 -7.4611 2.0405 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7897 -8.1621 0.5154 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 2 1 1 0 0 0 0 2 34 1 0 0 0 0 3 4 1 0 0 0 0 4 32 1 0 0 0 0 4 1 2 0 0 0 0 5 3 2 0 0 0 0 5 6 1 0 0 0 0 6 2 2 0 0 0 0 7 6 1 0 0 0 0 7 36 1 0 0 0 0 8 9 2 0 0 0 0 8 5 1 0 0 0 0 9 7 1 0 0 0 0 10 37 1 0 0 0 0 11 10 1 0 0 0 0 11 39 1 0 0 0 0 11 8 1 0 0 0 0 12 10 1 1 0 0 0 12 13 1 0 0 0 0 13 9 1 0 0 0 0 13 14 1 0 0 0 0 13 26 1 6 0 0 0 14 27 1 0 0 0 0 14 41 1 1 0 0 0 15 14 1 0 0 0 0 15 42 1 0 0 0 0 16 15 2 0 0 0 0 17 12 1 0 0 0 0 17 16 1 0 0 0 0 18 16 1 0 0 0 0 18 20 1 0 0 0 0 19 18 2 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 24 23 2 0 0 0 0 25 24 1 0 0 0 0 26 51 1 0 0 0 0 27 28 2 0 0 0 0 29 30 1 0 0 0 0 29 27 1 0 0 0 0 30 54 1 0 0 0 0 31 21 1 0 0 0 0 31 55 1 0 0 0 0 32 57 1 0 0 0 0 35 3 1 0 0 0 0 38 10 1 0 0 0 0 40 11 1 0 0 0 0 43 17 1 0 0 0 0 44 17 1 0 0 0 0 48 25 1 0 0 0 0 49 26 1 0 0 0 0 50 26 1 0 0 0 0 52 30 1 0 0 0 0 53 30 1 0 0 0 0 56 32 1 0 0 0 0 58 32 1 0 0 0 0 M END $$$$ test_1.14.xyz OpenBabel02131310103D 58 62 0 0 0 0 0 0 0 0999 V2000 -1.1919 -6.2504 0.2671 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5973 -5.0799 -0.3218 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9180 -5.2959 0.9386 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0668 -6.3763 0.9038 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5291 -4.0882 0.3456 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7212 -3.9911 -0.2776 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8579 -2.7217 -0.7739 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1550 -2.8059 0.2047 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2753 -2.0211 -0.4689 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8302 -1.1338 -0.2515 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4883 -2.3159 0.6249 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7542 -0.1699 -0.2476 N 0 0 2 0 0 0 0 0 0 0 0 0 0.4955 -0.5912 -0.8364 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5502 0.2865 -0.1474 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1885 1.7283 -0.2476 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0520 2.1298 -0.4577 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1681 1.1570 -0.6119 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3930 3.5757 -0.6225 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3254 3.9367 -1.2946 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4988 4.5611 0.0676 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1521 4.4002 1.4087 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6620 5.3502 2.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1201 6.4424 1.3037 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7682 6.6132 -0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0480 5.6713 -0.6329 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4721 -0.4464 -2.3462 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9828 0.1108 -0.5877 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3784 -0.5677 -1.4970 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7914 0.8239 0.1961 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1906 0.7553 -0.0754 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6318 3.3335 2.0898 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4462 -7.6983 1.5319 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8546 -7.1098 0.2458 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5617 -4.9907 -0.8086 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8855 -5.3666 1.4198 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6341 -2.3379 -1.2813 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7363 -0.6352 0.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0538 -1.4924 -1.2628 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4800 -2.0131 1.6781 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2454 -3.1022 0.5273 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5567 0.0276 0.9177 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9836 2.4453 -0.1277 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9887 1.4584 0.0452 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5604 1.2397 -1.6325 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9285 5.2223 3.0628 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7574 7.1700 1.7997 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1234 7.4714 -0.5898 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3481 5.7818 -1.6685 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5656 0.5902 -2.6443 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3006 -0.9987 -2.7785 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4496 -0.8333 -2.7593 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6775 1.4114 0.6465 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4034 1.0904 -1.0885 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5552 -0.2633 0.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3486 3.3870 3.0071 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4371 -7.6502 1.9837 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2692 -7.9828 2.3092 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4500 -8.4994 0.7868 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 2 6 2 0 0 0 0 2 1 1 0 0 0 0 3 35 1 0 0 0 0 4 3 1 0 0 0 0 4 32 1 0 0 0 0 5 3 2 0 0 0 0 6 5 1 0 0 0 0 7 9 1 0 0 0 0 7 6 1 0 0 0 0 8 5 1 0 0 0 0 8 11 1 0 0 0 0 9 8 2 0 0 0 0 10 37 1 0 0 0 0 10 11 1 0 0 0 0 11 39 1 0 0 0 0 12 10 1 6 0 0 0 13 9 1 0 0 0 0 13 12 1 0 0 0 0 13 14 1 0 0 0 0 13 26 1 6 0 0 0 14 41 1 1 0 0 0 15 14 1 0 0 0 0 15 42 1 0 0 0 0 16 15 2 0 0 0 0 17 16 1 0 0 0 0 17 12 1 0 0 0 0 17 43 1 0 0 0 0 18 16 1 0 0 0 0 18 20 1 0 0 0 0 19 18 2 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 31 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 23 22 2 0 0 0 0 24 23 1 0 0 0 0 25 24 2 0 0 0 0 25 20 1 0 0 0 0 27 14 1 0 0 0 0 27 29 1 0 0 0 0 28 27 2 0 0 0 0 30 54 1 0 0 0 0 30 29 1 0 0 0 0 30 52 1 0 0 0 0 31 55 1 0 0 0 0 32 56 1 0 0 0 0 32 57 1 0 0 0 0 33 1 1 0 0 0 0 34 2 1 0 0 0 0 36 7 1 0 0 0 0 38 10 1 0 0 0 0 40 11 1 0 0 0 0 44 17 1 0 0 0 0 47 24 1 0 0 0 0 48 25 1 0 0 0 0 49 26 1 0 0 0 0 50 26 1 0 0 0 0 51 26 1 0 0 0 0 53 30 1 0 0 0 0 58 32 1 0 0 0 0 M END $$$$ test_1.15.xyz OpenBabel02131310103D 58 62 0 0 0 0 0 0 0 0999 V2000 -0.7077 -6.1129 1.3625 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3977 -4.9634 1.0724 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3424 -5.2273 0.4533 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6669 -6.2630 1.0571 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6625 -4.0412 0.1505 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6978 -3.9209 0.4578 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1277 -2.6848 0.0515 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0539 -2.7997 -0.4514 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0559 -2.0184 -0.4746 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1470 -1.1149 -1.8027 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3722 -2.3294 -0.9338 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2562 -0.1711 -1.1622 N 0 0 2 0 0 0 0 0 0 0 0 0 -0.1118 -0.6180 -0.9972 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7707 0.2820 0.0603 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3324 1.6984 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6295 2.1209 -0.8128 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3938 1.1693 -1.6631 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9634 3.5696 -0.9488 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4480 4.0169 -1.9573 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6401 4.4530 0.2184 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0482 4.1133 1.5077 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7573 4.9734 2.5637 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0698 6.1531 2.3329 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3298 6.5008 1.0487 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0311 5.6475 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8899 -0.5945 -2.3031 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2791 0.2152 -0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9551 -0.6643 0.4233 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7747 1.2290 -0.7392 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1843 1.2520 -0.9558 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7324 2.9608 1.6978 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3618 -7.5603 1.4037 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2294 -6.9362 1.8400 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4504 -4.8550 1.3072 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3939 -5.3167 0.2106 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0061 -2.2469 0.2775 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0943 -0.6082 -2.0058 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7610 -1.4402 -2.7748 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0162 -2.0716 -0.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8943 -3.1120 -1.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5184 -0.1036 1.0537 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8692 2.3964 0.6077 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4499 1.4445 -1.6377 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0798 1.2914 -2.7068 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0767 4.7066 3.5638 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1506 6.8084 3.1717 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8643 7.4272 0.8677 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3200 5.8965 -1.0151 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0534 0.4202 -2.6445 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3393 -1.1294 -3.0686 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8527 -1.0822 -2.1994 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3936 2.1566 -1.5268 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4992 0.3746 -1.5172 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7183 1.2743 -0.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0021 2.8971 2.6186 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4122 -7.5348 1.1131 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3103 -7.7576 2.4786 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8884 -8.4062 0.8965 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 2 34 1 0 0 0 0 2 1 1 0 0 0 0 3 4 1 0 0 0 0 4 1 2 0 0 0 0 4 32 1 0 0 0 0 5 3 2 0 0 0 0 5 6 1 0 0 0 0 6 2 2 0 0 0 0 7 36 1 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 7 1 0 0 0 0 10 11 1 0 0 0 0 11 8 1 0 0 0 0 11 39 1 0 0 0 0 12 10 1 6 0 0 0 12 13 1 0 0 0 0 13 9 1 0 0 0 0 13 14 1 0 0 0 0 13 26 1 6 0 0 0 14 41 1 1 0 0 0 15 14 1 0 0 0 0 15 42 1 0 0 0 0 16 15 2 0 0 0 0 17 43 1 0 0 0 0 17 12 1 0 0 0 0 17 16 1 0 0 0 0 18 16 1 0 0 0 0 18 20 1 0 0 0 0 19 18 2 0 0 0 0 20 21 1 0 0 0 0 21 31 1 0 0 0 0 21 22 2 0 0 0 0 22 45 1 0 0 0 0 23 22 1 0 0 0 0 23 46 1 0 0 0 0 24 23 2 0 0 0 0 25 20 2 0 0 0 0 25 24 1 0 0 0 0 26 51 1 0 0 0 0 27 14 1 0 0 0 0 27 28 2 0 0 0 0 29 27 1 0 0 0 0 30 29 1 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 32 57 1 0 0 0 0 35 3 1 0 0 0 0 37 10 1 0 0 0 0 38 10 1 0 0 0 0 40 11 1 0 0 0 0 44 17 1 0 0 0 0 47 24 1 0 0 0 0 48 25 1 0 0 0 0 49 26 1 0 0 0 0 50 26 1 0 0 0 0 52 30 1 0 0 0 0 53 30 1 0 0 0 0 56 32 1 0 0 0 0 58 32 1 0 0 0 0 M END $$$$ test_1.16.xyz OpenBabel02131310103D 58 62 0 0 0 0 0 0 0 0999 V2000 0.0944 -6.3720 -0.7646 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5824 -5.2478 -1.1647 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7158 -5.0768 0.4629 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2503 -6.3044 0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0413 -3.9134 0.0727 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0957 -4.0082 -0.7398 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5550 -2.7409 -0.9913 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2409 -2.5168 0.3325 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2534 -1.8611 -0.3281 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7634 -0.4187 1.4333 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2755 -1.8072 1.1201 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2438 0.2156 0.2447 N 0 0 1 0 0 0 0 0 0 0 0 0 0.0549 -0.3839 -0.3246 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1333 -0.0443 0.5801 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1454 1.4012 0.9439 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0854 2.1781 0.8157 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 1.6512 0.2843 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1787 3.6198 1.2138 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7061 3.9728 2.2378 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4591 4.6077 0.2856 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2904 4.5241 -1.0954 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8804 5.4831 -1.9154 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6288 6.5082 -1.3635 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7937 6.6022 0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1980 5.6529 0.8252 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1350 0.1228 -1.7392 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4895 -0.4700 0.0735 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7180 -1.0293 -0.9649 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4329 -0.1664 0.9626 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7719 -0.5505 0.6534 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4610 3.5230 -1.6144 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9468 -7.5854 0.4502 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2647 -7.3459 -1.0819 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4660 -5.3068 -1.7901 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5966 -4.9986 1.0879 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4258 -2.4796 -1.4174 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0125 -0.4862 2.2274 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5708 0.1991 1.8342 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5089 -2.3473 2.0453 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2097 -1.7405 0.5508 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0237 -0.6042 1.5170 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0615 1.8019 1.3525 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0349 2.0109 0.9056 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3776 2.0645 -0.7117 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7443 5.4144 -2.9878 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0843 7.2434 -2.0219 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3767 7.4076 0.4468 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2980 5.7055 1.9029 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3792 1.1748 -1.7447 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7823 -0.0231 -2.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9312 -0.4096 -2.2397 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3895 -0.2102 1.4847 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1015 -0.0846 -0.2731 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8469 -1.6313 0.5503 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5582 3.6595 -2.5616 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8164 -7.3828 1.0754 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2714 -8.2411 1.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2824 -8.1406 -0.4308 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 1 2 0 0 0 0 2 6 1 0 0 0 0 3 35 1 0 0 0 0 4 32 1 0 0 0 0 4 3 2 0 0 0 0 5 8 1 0 0 0 0 5 3 1 0 0 0 0 6 5 2 0 0 0 0 7 6 1 0 0 0 0 7 9 1 0 0 0 0 8 11 1 0 0 0 0 9 13 1 0 0 0 0 9 8 2 0 0 0 0 10 38 1 0 0 0 0 10 37 1 0 0 0 0 11 10 1 0 0 0 0 11 39 1 0 0 0 0 12 17 1 1 0 0 0 12 10 1 0 0 0 0 13 12 1 0 0 0 0 13 14 1 0 0 0 0 13 26 1 6 0 0 0 14 15 1 0 0 0 0 14 41 1 1 0 0 0 15 42 1 0 0 0 0 16 15 2 0 0 0 0 16 18 1 0 0 0 0 17 16 1 0 0 0 0 17 43 1 0 0 0 0 18 19 2 0 0 0 0 20 25 1 0 0 0 0 20 18 1 0 0 0 0 21 20 2 0 0 0 0 22 23 2 0 0 0 0 22 21 1 0 0 0 0 23 24 1 0 0 0 0 24 47 1 0 0 0 0 24 25 2 0 0 0 0 25 48 1 0 0 0 0 27 14 1 0 0 0 0 27 29 1 0 0 0 0 28 27 2 0 0 0 0 30 29 1 0 0 0 0 30 52 1 0 0 0 0 31 21 1 0 0 0 0 32 57 1 0 0 0 0 32 56 1 0 0 0 0 33 1 1 0 0 0 0 34 2 1 0 0 0 0 36 7 1 0 0 0 0 40 11 1 0 0 0 0 44 17 1 0 0 0 0 45 22 1 0 0 0 0 46 23 1 0 0 0 0 49 26 1 0 0 0 0 50 26 1 0 0 0 0 51 26 1 0 0 0 0 53 30 1 0 0 0 0 54 30 1 0 0 0 0 55 31 1 0 0 0 0 58 32 1 0 0 0 0 M END $$$$ test_1.17.xyz OpenBabel02131310103D 58 62 0 0 0 0 0 0 0 0999 V2000 -0.3743 -6.4825 -0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1394 -5.3458 -0.1139 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6780 -5.2169 -0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0404 -6.4361 -0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9201 -4.0411 -0.0916 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4770 -4.1150 -0.1364 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9782 -2.8413 -0.2080 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2534 -2.6464 -0.1186 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0768 -1.9722 -0.1759 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3694 -0.5320 -0.4927 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5632 -1.9607 -0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2262 0.0726 0.1578 N 0 0 2 0 0 0 0 0 0 0 0 0 -0.0632 -0.4835 -0.1998 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0696 -0.0588 0.8807 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8392 1.3200 1.3823 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1904 2.0583 1.0216 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2772 1.5077 0.1667 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2841 3.4781 1.4866 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0947 3.8016 2.6308 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6498 4.4841 0.4384 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1132 4.4283 -0.8474 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4626 5.4076 -1.7752 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3351 6.4231 -1.4252 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8674 6.4883 -0.1431 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5111 5.5200 0.7789 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5171 -0.0361 -1.5787 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4862 -0.1698 0.3612 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1168 -1.1938 0.3137 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9474 0.9952 -0.0707 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2637 1.0207 -0.6151 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7521 3.4370 -1.1701 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8189 -7.7305 0.0584 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8658 -7.4500 -0.0309 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2222 -5.3876 -0.1457 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7585 -5.1545 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9387 -2.5629 -0.0869 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2538 0.0662 -0.2562 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2703 -0.5120 -1.5835 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9463 -1.9849 0.9823 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3124 -2.4597 -0.6706 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9988 -0.7569 1.7215 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5911 1.7322 2.0407 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2438 1.8129 0.5790 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2199 1.9548 -0.8287 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0419 5.3614 -2.7723 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5971 7.1734 -2.1668 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5487 7.2858 0.1335 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8990 5.5487 1.7903 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7429 1.0209 -1.5834 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2657 -0.2283 -2.3036 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3952 -0.5826 -1.9035 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9896 0.6669 0.1138 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4699 2.0590 -0.8751 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3236 0.3939 -1.5031 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1075 3.6065 -2.0474 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8927 -7.5441 0.0821 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5525 -8.3016 0.9527 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6020 -8.3643 -0.8067 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 1 4 2 0 0 0 0 2 1 1 0 0 0 0 3 4 1 0 0 0 0 3 35 1 0 0 0 0 4 32 1 0 0 0 0 5 3 2 0 0 0 0 6 2 2 0 0 0 0 6 5 1 0 0 0 0 7 9 1 0 0 0 0 7 6 1 0 0 0 0 7 36 1 0 0 0 0 8 5 1 0 0 0 0 8 11 1 0 0 0 0 9 8 2 0 0 0 0 10 37 1 0 0 0 0 10 11 1 0 0 0 0 11 39 1 0 0 0 0 12 10 1 6 0 0 0 12 17 1 0 0 0 0 13 9 1 0 0 0 0 13 12 1 0 0 0 0 13 14 1 0 0 0 0 13 26 1 6 0 0 0 14 15 1 0 0 0 0 14 41 1 1 0 0 0 15 42 1 0 0 0 0 16 15 2 0 0 0 0 16 18 1 0 0 0 0 17 43 1 0 0 0 0 17 16 1 0 0 0 0 18 19 2 0 0 0 0 20 25 1 0 0 0 0 20 18 1 0 0 0 0 21 20 2 0 0 0 0 22 23 2 0 0 0 0 22 21 1 0 0 0 0 23 24 1 0 0 0 0 24 47 1 0 0 0 0 24 25 2 0 0 0 0 25 48 1 0 0 0 0 27 14 1 0 0 0 0 28 27 2 0 0 0 0 29 27 1 0 0 0 0 30 29 1 0 0 0 0 30 52 1 0 0 0 0 31 21 1 0 0 0 0 32 56 1 0 0 0 0 32 57 1 0 0 0 0 34 2 1 0 0 0 0 38 10 1 0 0 0 0 40 11 1 0 0 0 0 44 17 1 0 0 0 0 45 22 1 0 0 0 0 46 23 1 0 0 0 0 49 26 1 0 0 0 0 50 26 1 0 0 0 0 51 26 1 0 0 0 0 53 30 1 0 0 0 0 54 30 1 0 0 0 0 55 31 1 0 0 0 0 58 32 1 0 0 0 0 M END $$$$ test_1.18.xyz OpenBabel02131310103D 58 62 0 0 0 0 0 0 0 0999 V2000 -0.4458 -6.4876 -0.2671 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1933 -5.3425 -0.3833 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6092 -5.2412 -0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9610 -6.4552 -0.1177 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8687 -4.0588 -0.1883 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5207 -4.1186 -0.3474 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0062 -2.8382 -0.4593 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2139 -2.6656 -0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0540 -1.9821 -0.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2119 -0.5914 0.5608 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5110 -1.9816 0.0481 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2589 0.0642 -0.3043 N 0 0 1 0 0 0 0 0 0 0 0 0 -0.0715 -0.4949 -0.3288 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8625 -0.0709 0.9265 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4910 1.2817 1.4178 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4481 2.0232 0.8647 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2882 1.4985 -0.2569 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6790 3.4162 1.3584 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8274 3.6779 2.5246 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7409 4.4755 0.3014 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1024 4.4563 -0.8092 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0188 5.4846 -1.7465 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8926 6.5119 -1.5792 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7311 6.5407 -0.4709 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6395 5.5239 0.4624 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7678 -0.0432 -1.6002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3450 -0.1398 0.6482 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9734 -1.1629 0.5725 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8701 1.0614 0.4466 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2587 1.1274 0.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0021 3.4543 -0.9534 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7212 -7.7569 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9465 -7.4503 -0.2920 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2706 -5.3743 -0.4992 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6845 -5.1893 0.0364 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9572 -2.5568 -0.2831 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8542 -0.6578 1.5930 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1237 0.0100 0.5914 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1335 -2.5322 0.7623 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -1.9209 -0.8876 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6779 -0.7963 1.7266 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0641 1.6696 2.2486 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3200 1.8318 -0.1326 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9392 1.9190 -1.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6770 5.4665 -2.6065 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9427 7.3005 -2.3257 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4438 7.3473 -0.3367 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2702 5.5221 1.3435 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0095 1.0098 -1.5581 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1177 -0.2192 -2.4500 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6826 -0.5997 -1.7679 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5065 2.1856 0.0527 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4671 0.6191 -0.8029 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8526 0.6668 0.9235 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5679 3.6487 -1.7060 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7911 -7.5802 0.1095 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3801 -8.3331 0.8648 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5681 -8.3813 -0.8857 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 2 6 2 0 0 0 0 2 1 1 0 0 0 0 3 35 1 0 0 0 0 4 3 1 0 0 0 0 4 32 1 0 0 0 0 5 8 1 0 0 0 0 5 3 2 0 0 0 0 6 5 1 0 0 0 0 7 6 1 0 0 0 0 7 9 1 0 0 0 0 7 36 1 0 0 0 0 8 11 1 0 0 0 0 9 8 2 0 0 0 0 10 38 1 0 0 0 0 10 37 1 0 0 0 0 11 10 1 0 0 0 0 11 39 1 0 0 0 0 12 17 1 1 0 0 0 12 10 1 0 0 0 0 13 9 1 0 0 0 0 13 12 1 0 0 0 0 13 14 1 0 0 0 0 13 26 1 6 0 0 0 14 15 1 0 0 0 0 14 41 1 1 0 0 0 15 42 1 0 0 0 0 16 18 1 0 0 0 0 16 15 2 0 0 0 0 17 43 1 0 0 0 0 17 16 1 0 0 0 0 18 19 2 0 0 0 0 20 25 1 0 0 0 0 20 18 1 0 0 0 0 21 20 2 0 0 0 0 22 23 2 0 0 0 0 22 21 1 0 0 0 0 23 24 1 0 0 0 0 24 47 1 0 0 0 0 24 25 2 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 27 14 1 0 0 0 0 28 27 2 0 0 0 0 29 27 1 0 0 0 0 30 29 1 0 0 0 0 30 54 1 0 0 0 0 31 21 1 0 0 0 0 32 56 1 0 0 0 0 32 57 1 0 0 0 0 33 1 1 0 0 0 0 34 2 1 0 0 0 0 40 11 1 0 0 0 0 44 17 1 0 0 0 0 45 22 1 0 0 0 0 46 23 1 0 0 0 0 50 26 1 0 0 0 0 51 26 1 0 0 0 0 52 30 1 0 0 0 0 53 30 1 0 0 0 0 55 31 1 0 0 0 0 58 32 1 0 0 0 0 M END $$$$ test_1.19.xyz OpenBabel02131310103D 58 62 0 0 0 0 0 0 0 0999 V2000 0.6304 -6.1433 0.8408 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3925 -5.2305 0.7951 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1969 -4.5814 -0.1188 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9352 -5.8349 0.3849 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1714 -3.6294 -0.1727 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1111 -3.9618 0.2798 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9279 -2.8749 0.1085 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1043 -2.2674 -0.6169 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1754 -1.8615 -0.4147 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4724 -0.1845 -1.7948 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1528 -1.3677 -1.1482 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4467 0.3611 -0.9344 N 0 0 2 0 0 0 0 0 0 0 0 0 -0.7018 -0.4937 -0.7111 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4485 0.0285 0.5265 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4275 1.5088 0.6533 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7234 2.2927 -0.1371 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1205 1.7273 -1.2231 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7299 3.7755 0.0842 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7511 4.4124 0.1330 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6111 4.4244 0.2327 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6949 3.7604 0.8104 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9127 4.4279 0.9388 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0454 5.7329 0.5008 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9673 6.4038 -0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7594 5.7422 -0.1872 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6190 -0.5550 -1.9223 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8773 -0.4698 0.5369 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2096 -1.5664 0.9077 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7200 0.4321 0.0598 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0977 0.0733 -0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5438 2.4930 1.2460 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0127 -6.8926 0.4634 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4365 -7.1349 1.2372 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3898 -5.4727 1.1442 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1864 -4.3210 -0.4732 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8606 -2.7522 0.4703 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1980 0.6055 -2.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0684 -0.4946 -2.7646 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8080 -1.0291 -0.3369 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7944 -1.8841 -1.8722 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9781 -0.3944 1.4202 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0219 1.9345 1.4500 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0426 2.2975 -1.3046 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3999 1.8610 -2.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 3.9088 1.3889 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0057 6.2309 0.6087 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0698 7.4283 -0.4074 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1037 6.2363 -0.6170 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1196 0.3917 -2.0839 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0438 -0.7967 -2.8088 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3725 -1.3261 -1.8083 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6198 0.9473 -0.4127 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2321 -0.7731 -0.6948 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4860 -0.1901 0.9578 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3727 2.1745 1.6136 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9618 -6.5181 0.0796 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1676 -7.2185 1.4963 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7360 -7.7778 -0.1169 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 2 1 1 0 0 0 0 2 34 1 0 0 0 0 3 4 1 0 0 0 0 4 32 1 0 0 0 0 4 1 2 0 0 0 0 5 3 2 0 0 0 0 5 6 1 0 0 0 0 6 2 2 0 0 0 0 7 6 1 0 0 0 0 7 36 1 0 0 0 0 8 9 2 0 0 0 0 8 5 1 0 0 0 0 9 7 1 0 0 0 0 10 11 1 0 0 0 0 11 8 1 0 0 0 0 11 39 1 0 0 0 0 12 10 1 6 0 0 0 12 13 1 0 0 0 0 13 9 1 0 0 0 0 13 14 1 0 0 0 0 13 26 1 6 0 0 0 14 27 1 0 0 0 0 14 15 1 0 0 0 0 14 41 1 1 0 0 0 15 42 1 0 0 0 0 16 18 1 0 0 0 0 16 15 2 0 0 0 0 17 12 1 0 0 0 0 17 16 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 31 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 23 22 2 0 0 0 0 24 23 1 0 0 0 0 25 24 2 0 0 0 0 25 20 1 0 0 0 0 26 51 1 0 0 0 0 27 28 2 0 0 0 0 29 27 1 0 0 0 0 30 29 1 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 32 57 1 0 0 0 0 35 3 1 0 0 0 0 37 10 1 0 0 0 0 38 10 1 0 0 0 0 40 11 1 0 0 0 0 43 17 1 0 0 0 0 44 17 1 0 0 0 0 47 24 1 0 0 0 0 48 25 1 0 0 0 0 49 26 1 0 0 0 0 50 26 1 0 0 0 0 52 30 1 0 0 0 0 53 30 1 0 0 0 0 56 32 1 0 0 0 0 58 32 1 0 0 0 0 M END $$$$ test_1.20.xyz OpenBabel02131310103D 58 62 0 0 0 0 0 0 0 0999 V2000 0.5737 -6.2971 0.4181 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4572 -5.4043 0.2646 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2330 -4.6013 -0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9286 -5.9121 0.2802 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1999 -3.6697 -0.1641 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1323 -4.0788 -0.0347 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9479 -2.9965 -0.2568 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1660 -2.2608 -0.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1434 -1.9096 -0.4725 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6773 0.0853 -0.2513 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2520 -1.2684 -0.6006 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4714 0.3243 -1.0048 N 0 0 1 0 0 0 0 0 0 0 0 0 -0.6571 -0.5281 -0.7129 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3871 -0.0488 0.5591 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3594 1.4292 0.7255 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6904 2.2413 -0.0696 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1330 1.7049 -1.1974 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7745 3.7224 0.1469 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8260 4.2878 0.3072 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5198 4.4750 0.1216 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6637 3.9709 0.7388 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8393 4.7178 0.7130 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8702 5.9482 0.0799 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7308 6.4606 -0.5288 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5625 5.7196 -0.4938 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5879 -0.5375 -1.9143 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8140 -0.5473 0.5571 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1356 -1.6795 0.8088 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6693 0.3988 0.2000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0476 0.0456 0.1069 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6041 2.7737 1.3647 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0128 -6.9510 0.4573 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3459 -7.3324 0.6507 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4931 -5.7059 0.3698 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2617 -4.2812 -0.1187 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9053 -2.9133 0.0457 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5057 0.1339 0.8270 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3909 0.8759 -0.4867 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1031 -1.5080 0.0468 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6272 -1.2617 -1.6300 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9149 -0.5066 1.4352 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9418 1.8345 1.5412 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0435 2.2886 -1.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4263 1.8312 -2.1317 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7249 4.3227 1.1956 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7991 6.5127 0.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7538 7.4267 -1.0215 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3460 6.0952 -0.9495 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1018 0.4090 -2.0267 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0141 -0.7301 -2.8141 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3340 -1.3190 -1.8277 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5805 0.9563 -0.1659 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1959 -0.7176 -0.6550 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4127 -0.3322 1.0595 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4412 2.6050 1.8071 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0028 -6.5145 0.3251 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9678 -7.3980 1.4549 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8992 -7.7633 -0.2666 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 2 34 1 0 0 0 0 2 1 2 0 0 0 0 3 4 2 0 0 0 0 4 1 1 0 0 0 0 4 32 1 0 0 0 0 5 6 2 0 0 0 0 5 3 1 0 0 0 0 6 2 1 0 0 0 0 7 6 1 0 0 0 0 7 36 1 0 0 0 0 8 5 1 0 0 0 0 9 8 2 0 0 0 0 9 7 1 0 0 0 0 10 37 1 0 0 0 0 11 8 1 0 0 0 0 11 10 1 0 0 0 0 11 39 1 0 0 0 0 12 13 1 0 0 0 0 12 10 1 1 0 0 0 13 9 1 0 0 0 0 13 14 1 0 0 0 0 13 26 1 6 0 0 0 14 15 1 0 0 0 0 14 41 1 1 0 0 0 15 42 1 0 0 0 0 16 18 1 0 0 0 0 16 15 2 0 0 0 0 17 12 1 0 0 0 0 17 16 1 0 0 0 0 18 19 2 0 0 0 0 20 18 1 0 0 0 0 20 21 2 0 0 0 0 21 31 1 0 0 0 0 22 21 1 0 0 0 0 22 45 1 0 0 0 0 23 22 2 0 0 0 0 24 25 2 0 0 0 0 24 23 1 0 0 0 0 25 20 1 0 0 0 0 26 51 1 0 0 0 0 27 14 1 0 0 0 0 27 28 2 0 0 0 0 29 27 1 0 0 0 0 30 29 1 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 32 57 1 0 0 0 0 35 3 1 0 0 0 0 38 10 1 0 0 0 0 40 11 1 0 0 0 0 43 17 1 0 0 0 0 44 17 1 0 0 0 0 46 23 1 0 0 0 0 47 24 1 0 0 0 0 48 25 1 0 0 0 0 49 26 1 0 0 0 0 50 26 1 0 0 0 0 52 30 1 0 0 0 0 53 30 1 0 0 0 0 56 32 1 0 0 0 0 58 32 1 0 0 0 0 M END $$$$ test_1.21.xyz OpenBabel02131310103D 58 62 0 0 0 0 0 0 0 0999 V2000 -0.1381 -6.3932 -0.5669 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8366 -5.2523 -0.8682 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6960 -5.1406 0.3719 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1338 -6.3556 0.0554 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0040 -3.9594 0.0753 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2521 -4.0252 -0.5397 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7117 -2.7473 -0.7196 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2931 -2.5678 0.2625 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2265 -1.8846 -0.2266 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4936 -0.4785 0.2686 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4799 -1.8826 0.8241 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2142 0.1622 0.4766 N 0 0 2 0 0 0 0 0 0 0 0 0 0.0786 -0.3990 -0.2368 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1396 -0.0076 0.6047 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1220 1.4383 0.9743 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0275 2.1731 0.9127 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2740 1.5946 0.4667 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0492 3.6229 1.3285 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4152 3.9467 2.4283 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4568 4.6072 0.3262 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1775 4.5036 -1.0381 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6923 5.4599 -1.9133 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4650 6.5010 -1.4410 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7355 6.6200 -0.0774 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2224 5.6770 0.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0060 0.0806 -1.6736 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4944 -0.3662 0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7091 -0.9064 -1.0132 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4547 -0.0179 0.8907 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8011 -0.3222 0.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6014 3.5276 -1.5518 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8447 -7.6552 0.3581 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5709 -7.3579 -0.8120 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8093 -5.2883 -1.3455 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6666 -5.0851 0.8485 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5697 -2.4550 -1.1506 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2623 0.1250 0.7599 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7622 -0.5158 -0.7930 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4340 -1.8531 1.9187 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4023 -2.4118 0.5596 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0878 -0.5688 1.5459 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0475 1.8692 1.3306 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0561 1.9151 1.1624 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5448 2.0255 -0.5044 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4590 5.3554 -2.9650 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8575 7.2321 -2.1431 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3387 7.4395 0.2980 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4094 5.7444 1.8532 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1632 1.1475 -1.7377 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9230 -0.1495 -2.1847 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8137 -0.4087 -2.1995 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4318 0.0563 1.3273 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0605 0.1604 -0.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9346 -1.3969 0.4172 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8848 2.9346 -0.8502 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8086 -7.4757 0.8344 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2464 -8.2828 1.0253 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0181 -8.2290 -0.5571 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 1 2 0 0 0 0 2 6 1 0 0 0 0 3 35 1 0 0 0 0 4 32 1 0 0 0 0 4 3 2 0 0 0 0 5 8 1 0 0 0 0 5 3 1 0 0 0 0 6 5 2 0 0 0 0 7 6 1 0 0 0 0 7 9 1 0 0 0 0 8 11 1 0 0 0 0 9 8 2 0 0 0 0 10 37 1 0 0 0 0 10 11 1 0 0 0 0 11 39 1 0 0 0 0 12 10 1 6 0 0 0 13 9 1 0 0 0 0 13 12 1 0 0 0 0 13 14 1 0 0 0 0 13 26 1 6 0 0 0 14 15 1 0 0 0 0 14 41 1 1 0 0 0 15 42 1 0 0 0 0 16 15 2 0 0 0 0 16 18 1 0 0 0 0 17 12 1 0 0 0 0 17 16 1 0 0 0 0 17 43 1 0 0 0 0 18 19 2 0 0 0 0 20 25 1 0 0 0 0 20 18 1 0 0 0 0 21 20 2 0 0 0 0 22 23 2 0 0 0 0 22 21 1 0 0 0 0 23 24 1 0 0 0 0 24 47 1 0 0 0 0 24 25 2 0 0 0 0 25 48 1 0 0 0 0 27 14 1 0 0 0 0 27 29 1 0 0 0 0 28 27 2 0 0 0 0 30 29 1 0 0 0 0 30 52 1 0 0 0 0 31 21 1 0 0 0 0 31 55 1 0 0 0 0 32 56 1 0 0 0 0 32 57 1 0 0 0 0 33 1 1 0 0 0 0 34 2 1 0 0 0 0 36 7 1 0 0 0 0 38 10 1 0 0 0 0 40 11 1 0 0 0 0 44 17 1 0 0 0 0 45 22 1 0 0 0 0 46 23 1 0 0 0 0 49 26 1 0 0 0 0 50 26 1 0 0 0 0 51 26 1 0 0 0 0 53 30 1 0 0 0 0 54 30 1 0 0 0 0 58 32 1 0 0 0 0 M END $$$$ test_1.22.xyz OpenBabel02131310103D 58 62 0 0 0 0 0 0 0 0999 V2000 -1.1020 -6.2596 1.0796 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6738 -5.0501 0.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1027 -5.4717 0.5036 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2890 -6.4890 0.9466 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5450 -4.2257 0.1919 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8341 -4.0270 0.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1277 -2.7428 -0.0514 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0906 -2.9835 -0.2731 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0451 -2.1262 -0.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4578 -1.3084 -1.3634 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4883 -2.5800 -0.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5496 -0.3393 -0.7882 N 0 0 2 0 0 0 0 0 0 0 0 0 0.1468 -0.6993 -0.8242 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5833 0.1849 0.1993 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0473 1.5682 0.2722 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0167 1.9730 -0.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8286 1.0120 -1.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4956 3.3900 -0.3448 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5951 3.7088 -0.7116 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5135 4.4002 0.1731 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8544 5.1719 1.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0400 6.1380 1.7393 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2486 6.3306 1.0923 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5924 5.5601 -0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7059 4.5943 -0.4592 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4550 -0.5497 -2.2126 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0649 0.2455 -0.1044 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8572 -0.6085 0.1951 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3898 1.3450 -0.7726 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7544 1.5019 -1.1555 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0291 4.9342 1.9062 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8488 -7.8492 1.2968 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7334 -7.0693 1.4313 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7396 -4.8810 0.8796 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1696 -5.6211 0.3947 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9999 -2.2579 0.0838 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4533 -0.8585 -1.4095 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1856 -1.5542 -2.3957 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0266 -2.4126 0.3911 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0326 -3.3656 -1.0864 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4957 -0.2772 1.1882 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5996 2.2588 0.8909 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8841 1.2254 -1.0185 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6585 1.1975 -2.2615 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2245 6.7337 2.6045 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9301 7.0924 1.4619 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5406 5.7110 -0.5161 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9581 3.9767 -1.3128 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5130 0.4909 -2.5069 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1562 -1.0767 -2.9363 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4506 -0.9763 -2.2607 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8211 2.4580 -1.6748 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0614 0.6951 -1.8180 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4009 1.5051 -0.2807 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1087 5.5154 2.6681 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9279 -7.8820 1.1466 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6423 -8.1008 2.3413 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3948 -8.6304 0.6800 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 2 34 1 0 0 0 0 2 1 2 0 0 0 0 3 4 2 0 0 0 0 4 1 1 0 0 0 0 4 32 1 0 0 0 0 5 6 2 0 0 0 0 5 3 1 0 0 0 0 6 2 1 0 0 0 0 7 36 1 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 7 1 0 0 0 0 10 11 1 0 0 0 0 11 8 1 0 0 0 0 11 39 1 0 0 0 0 12 10 1 6 0 0 0 13 12 1 0 0 0 0 13 9 1 0 0 0 0 13 14 1 0 0 0 0 13 26 1 6 0 0 0 14 15 1 0 0 0 0 14 41 1 1 0 0 0 15 42 1 0 0 0 0 16 18 1 0 0 0 0 16 15 2 0 0 0 0 17 43 1 0 0 0 0 17 12 1 0 0 0 0 17 16 1 0 0 0 0 18 20 1 0 0 0 0 19 18 2 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 31 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 23 22 2 0 0 0 0 24 23 1 0 0 0 0 25 24 2 0 0 0 0 25 20 1 0 0 0 0 27 28 2 0 0 0 0 27 14 1 0 0 0 0 29 27 1 0 0 0 0 30 29 1 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 32 57 1 0 0 0 0 35 3 1 0 0 0 0 37 10 1 0 0 0 0 38 10 1 0 0 0 0 40 11 1 0 0 0 0 44 17 1 0 0 0 0 47 24 1 0 0 0 0 48 25 1 0 0 0 0 49 26 1 0 0 0 0 50 26 1 0 0 0 0 51 26 1 0 0 0 0 52 30 1 0 0 0 0 53 30 1 0 0 0 0 56 32 1 0 0 0 0 58 32 1 0 0 0 0 M END $$$$ test_1.23.xyz OpenBabel02131310103D 58 62 0 0 0 0 0 0 0 0999 V2000 -0.7876 -6.2261 0.9899 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4561 -5.0336 0.8790 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2317 -5.2921 0.0607 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5608 -6.3738 0.5831 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5738 -4.0618 -0.0608 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7612 -3.9440 0.3456 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1716 -2.6573 0.1160 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9690 -2.7704 -0.5433 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1155 -1.9636 -0.4046 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0182 -0.9773 -1.7872 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2663 -2.2947 -1.0817 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2070 -0.0646 -1.0080 N 0 0 1 0 0 0 0 0 0 0 0 0 -0.1473 -0.5085 -0.7601 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7700 0.2645 0.4267 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1825 1.6134 0.6018 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1252 1.7558 0.4784 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8958 0.5394 0.1011 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8332 3.0514 0.6685 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0098 3.1068 0.9213 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9984 4.2908 0.5445 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1584 4.4820 -0.5525 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5817 5.6579 -0.6463 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4823 6.6259 0.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3610 6.4446 1.4277 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1021 5.2776 1.5145 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9579 -0.2854 -2.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2719 0.2991 0.3088 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9889 -0.6223 0.5995 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7168 1.4500 -0.1796 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1254 1.5771 -0.3689 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0949 3.5270 -1.5086 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2334 -7.7195 0.7343 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3060 -7.0863 1.4017 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4886 -4.9270 1.1916 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2635 -5.3789 -0.2561 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0418 -2.2322 0.3924 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5080 -1.1743 -2.7310 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9591 -0.4766 -2.0345 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7008 -3.0253 -1.7734 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9938 -2.1674 -0.2717 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5627 -0.3085 1.3366 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8309 2.4337 0.8511 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9081 0.8027 -0.1976 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9886 -0.1266 0.9672 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2317 5.8039 -1.5003 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0713 7.5349 0.2476 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4422 7.2047 2.1974 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7765 5.1116 2.3466 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0368 0.7760 -2.2325 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4714 -0.7593 -2.8709 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9543 -0.7097 -1.9546 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2965 2.5868 -0.7425 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4814 0.8460 -1.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6545 1.4311 0.5702 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4695 3.8304 -2.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2644 -7.6868 0.3819 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2409 -8.0385 1.7808 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7029 -8.4889 0.1654 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 2 1 1 0 0 0 0 2 34 1 0 0 0 0 3 4 1 0 0 0 0 4 32 1 0 0 0 0 4 1 2 0 0 0 0 5 3 2 0 0 0 0 5 6 1 0 0 0 0 6 2 2 0 0 0 0 7 6 1 0 0 0 0 7 36 1 0 0 0 0 8 9 2 0 0 0 0 8 5 1 0 0 0 0 9 7 1 0 0 0 0 10 11 1 0 0 0 0 11 8 1 0 0 0 0 11 40 1 0 0 0 0 12 10 1 1 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 13 9 1 0 0 0 0 13 14 1 0 0 0 0 13 26 1 6 0 0 0 14 15 1 0 0 0 0 14 41 1 1 0 0 0 15 42 1 0 0 0 0 16 15 2 0 0 0 0 16 18 1 0 0 0 0 17 16 1 0 0 0 0 17 44 1 0 0 0 0 18 19 2 0 0 0 0 20 18 1 0 0 0 0 20 25 2 0 0 0 0 21 20 1 0 0 0 0 22 21 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 26 51 1 0 0 0 0 27 14 1 0 0 0 0 27 28 2 0 0 0 0 29 27 1 0 0 0 0 30 29 1 0 0 0 0 30 54 1 0 0 0 0 31 21 1 0 0 0 0 32 57 1 0 0 0 0 35 3 1 0 0 0 0 37 10 1 0 0 0 0 38 10 1 0 0 0 0 39 11 1 0 0 0 0 43 17 1 0 0 0 0 45 22 1 0 0 0 0 46 23 1 0 0 0 0 49 26 1 0 0 0 0 50 26 1 0 0 0 0 52 30 1 0 0 0 0 53 30 1 0 0 0 0 55 31 1 0 0 0 0 56 32 1 0 0 0 0 58 32 1 0 0 0 0 M END $$$$ test_1.24.xyz OpenBabel02131310103D 58 62 0 0 0 0 0 0 0 0999 V2000 -0.6115 -6.1477 1.0713 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3188 -4.9826 0.9162 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3903 -5.1689 0.1509 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7480 -6.2591 0.6921 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6923 -3.9668 -0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6522 -3.8846 0.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0992 -2.6179 0.0933 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0511 -2.6769 -0.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0603 -1.9017 -0.4331 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0572 -0.8954 -1.8273 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3380 -2.1817 -1.0776 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2093 0.0126 -1.0818 N 0 0 1 0 0 0 0 0 0 0 0 0 -0.1374 -0.4631 -0.8486 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8264 0.3453 0.2801 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2257 1.6847 0.4897 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0821 1.8387 0.3995 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8710 0.6310 0.0366 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7792 3.1387 0.6056 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9638 3.1967 0.8215 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9318 4.3744 0.5566 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0304 4.5949 -0.4848 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7379 5.7567 -0.4855 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6013 6.6850 0.5321 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3094 6.4793 1.5613 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0741 5.3251 1.5583 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9186 -0.3348 -2.1482 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3069 0.4994 0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8223 1.4844 -0.4098 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9903 -0.6053 0.3606 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3985 -0.5891 0.1369 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0597 3.6867 -1.4823 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4641 -7.5756 0.8924 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1072 -7.0139 1.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3596 -4.9056 1.2091 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4299 -5.2279 -0.1459 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9998 -2.2314 0.3024 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5670 -1.1367 -2.7708 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9851 -0.3729 -2.0782 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7965 -2.9229 -1.7419 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0561 -2.0082 -0.2681 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7227 -0.2188 1.2122 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8897 2.4972 0.7245 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8840 0.9067 -0.2472 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9588 -0.0323 0.9048 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4386 5.9219 -1.2946 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2134 7.5831 0.5133 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4205 7.2093 2.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7951 5.1377 2.3454 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0209 0.7101 -2.4194 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3999 -0.8439 -2.9506 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9052 -0.7801 -2.0745 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7787 -1.5499 0.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8657 0.2207 0.6919 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6150 -0.4633 -0.9220 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8215 3.8874 -2.0334 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4995 -7.5160 0.5569 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4638 -7.8651 1.9474 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9711 -8.3783 0.3362 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 2 1 1 0 0 0 0 2 34 1 0 0 0 0 3 4 1 0 0 0 0 4 32 1 0 0 0 0 4 1 2 0 0 0 0 5 3 2 0 0 0 0 5 6 1 0 0 0 0 6 2 2 0 0 0 0 7 36 1 0 0 0 0 7 6 1 0 0 0 0 8 9 2 0 0 0 0 8 5 1 0 0 0 0 9 7 1 0 0 0 0 10 11 1 0 0 0 0 11 8 1 0 0 0 0 11 40 1 0 0 0 0 12 10 1 1 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 13 9 1 0 0 0 0 13 14 1 0 0 0 0 13 26 1 6 0 0 0 14 15 1 0 0 0 0 14 41 1 1 0 0 0 15 42 1 0 0 0 0 16 15 2 0 0 0 0 16 18 1 0 0 0 0 17 16 1 0 0 0 0 17 44 1 0 0 0 0 18 19 2 0 0 0 0 20 18 1 0 0 0 0 20 25 2 0 0 0 0 21 20 1 0 0 0 0 22 21 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 47 1 0 0 0 0 25 24 1 0 0 0 0 25 48 1 0 0 0 0 26 51 1 0 0 0 0 27 14 1 0 0 0 0 27 29 1 0 0 0 0 28 27 2 0 0 0 0 30 29 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 31 21 1 0 0 0 0 32 57 1 0 0 0 0 35 3 1 0 0 0 0 37 10 1 0 0 0 0 38 10 1 0 0 0 0 39 11 1 0 0 0 0 43 17 1 0 0 0 0 45 22 1 0 0 0 0 46 23 1 0 0 0 0 49 26 1 0 0 0 0 50 26 1 0 0 0 0 54 30 1 0 0 0 0 55 31 1 0 0 0 0 56 32 1 0 0 0 0 58 32 1 0 0 0 0 M END $$$$ test_1.25.xyz OpenBabel02131310103D 58 62 0 0 0 0 0 0 0 0999 V2000 1.2743 -5.8642 1.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1378 -5.0968 1.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4657 -4.2322 -0.2918 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4508 -5.4462 0.3555 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3196 -3.4273 -0.2807 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1682 -3.8661 0.3852 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8045 -2.9119 0.2423 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0059 -2.1422 -0.8345 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2799 -1.8793 -0.4815 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9104 -0.1795 -2.2527 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8367 -1.1995 -1.6220 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0665 0.3489 -1.3209 N 0 0 1 0 0 0 0 0 0 0 0 0 -1.0188 -0.6223 -0.8244 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7086 -0.1032 0.4589 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7357 1.3787 0.5403 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6462 2.0510 0.2088 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4858 1.2551 -0.3487 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5864 3.5439 0.3281 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5648 4.2386 0.2663 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7845 4.1110 0.5446 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2487 5.1288 -0.2873 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5084 5.6775 -0.0512 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2832 5.2205 1.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8257 4.2027 1.8285 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5785 3.6511 1.5859 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0442 -0.8911 -1.9156 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0678 -0.7333 0.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2363 -1.8505 1.0405 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0481 0.0663 0.2342 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3809 -0.4414 0.3028 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4825 5.5303 -1.3244 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6661 -6.3457 0.3701 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2752 -6.8233 1.5320 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7600 -5.4223 1.5608 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3532 -3.8899 -0.8091 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7136 -2.8882 0.6765 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3790 -0.6502 -3.0802 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4730 0.6586 -2.6753 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4103 -1.7250 -2.3940 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5726 -0.7063 -0.9763 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1212 -0.4609 1.3111 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6158 1.8813 0.9105 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2131 1.8970 -0.8410 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0200 0.7424 0.4604 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8693 6.4656 -0.7008 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2599 5.6663 1.1701 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4343 3.8430 2.6513 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2038 2.8529 2.2163 H 0 0 0 0 0 0 0 0 0 0 0 0 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0 0 0 0 21 22 2 0 0 0 0 21 20 1 0 0 0 0 22 23 1 0 0 0 0 23 46 1 0 0 0 0 23 24 2 0 0 0 0 24 47 1 0 0 0 0 25 24 1 0 0 0 0 25 48 1 0 0 0 0 26 51 1 0 0 0 0 27 28 2 0 0 0 0 29 30 1 0 0 0 0 29 27 1 0 0 0 0 30 54 1 0 0 0 0 31 21 1 0 0 0 0 32 57 1 0 0 0 0 35 3 1 0 0 0 0 37 10 1 0 0 0 0 38 10 1 0 0 0 0 39 11 1 0 0 0 0 43 17 1 0 0 0 0 45 22 1 0 0 0 0 49 26 1 0 0 0 0 50 26 1 0 0 0 0 52 30 1 0 0 0 0 53 30 1 0 0 0 0 55 31 1 0 0 0 0 56 32 1 0 0 0 0 58 32 1 0 0 0 0 M END $$$$