test_2.01.xyz OpenBabel02131310123D 54 58 0 0 0 0 0 0 0 0999 V2000 -0.1930 1.3054 3.3828 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1501 0.6985 2.6069 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1599 3.0373 1.7304 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4566 2.4782 2.9491 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7873 2.4181 0.9097 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4389 1.2667 1.3652 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3296 0.8798 0.3975 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2997 2.7030 -0.4033 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2245 1.7401 -0.6581 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2978 2.9826 -2.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7160 3.6809 -1.3525 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9734 1.9056 -1.5497 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9952 2.1586 -0.6743 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4572 1.1789 0.1351 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4115 0.6330 -1.7328 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0237 -1.9176 -0.5203 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0946 -1.8023 -1.3958 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3978 -1.9216 -0.9376 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6431 -2.1669 0.4071 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5755 -2.2862 1.2865 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2766 -2.1575 0.8217 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9210 -0.4077 -0.8622 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8829 -0.1155 0.0347 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3910 -1.0581 0.8599 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1932 -2.3601 0.5854 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3044 -2.7596 -0.3495 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3906 -1.7929 -1.0331 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4576 0.4540 -2.5554 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9617 -3.1773 1.3752 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1679 -4.1619 -0.6245 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6058 3.5252 -0.6730 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0589 0.8830 4.3516 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6702 -0.1919 2.9329 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6477 3.9474 1.4089 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1952 2.9459 3.5934 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8721 0.0368 0.4057 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7997 1.5749 -1.5561 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2113 2.5241 -3.0945 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0317 3.6830 -2.6545 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4812 4.1507 -1.9797 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2370 4.4783 -0.7835 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2632 1.3414 0.8311 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9071 -1.5981 -2.4415 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2248 -1.8237 -1.6348 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6627 -2.2641 0.7686 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7549 -2.4801 2.3398 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4543 -2.2503 1.5157 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3637 -2.0086 -2.1049 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0120 -4.1409 1.0806 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8318 -2.7665 1.6751 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0672 3.7280 -1.6412 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8616 4.2933 -0.4847 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3739 3.5852 0.0953 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0809 -5.2961 -0.8276 N 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 33 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 35 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 12 1 0 0 0 0 10 11 1 0 0 0 0 11 41 1 0 0 0 0 11 8 1 0 0 0 0 12 13 1 0 0 0 0 13 31 1 0 0 0 0 13 14 2 0 0 0 0 14 42 1 0 0 0 0 15 12 1 0 0 0 0 15 22 1 0 0 0 0 16 21 2 0 0 0 0 17 18 2 0 0 0 0 17 16 1 0 0 0 0 18 19 1 0 0 0 0 19 45 1 0 0 0 0 19 20 2 0 0 0 0 20 46 1 0 0 0 0 21 20 1 0 0 0 0 21 47 1 0 0 0 0 22 23 2 0 0 0 0 23 14 1 0 0 0 0 23 24 1 0 0 0 0 25 24 1 0 0 0 0 25 29 1 0 0 0 0 26 25 2 0 0 0 0 27 22 1 0 0 0 0 27 16 1 0 0 0 0 27 26 1 0 0 0 0 27 48 1 6 0 0 0 28 15 2 0 0 0 0 29 50 1 0 0 0 0 30 26 1 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0 34 3 1 0 0 0 0 37 9 1 0 0 0 0 38 10 1 0 0 0 0 39 10 1 0 0 0 0 40 11 1 0 0 0 0 43 17 1 0 0 0 0 44 18 1 0 0 0 0 49 29 1 0 0 0 0 51 31 1 0 0 0 0 54 30 3 0 0 0 0 M END $$$$ test_2.02.xyz OpenBabel02131310123D 54 58 0 0 0 0 0 0 0 0999 V2000 -0.1899 4.4424 2.5694 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8054 3.2142 2.5314 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0116 4.5086 0.1568 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2130 5.0926 1.3846 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5961 3.2502 0.0953 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0083 2.6261 1.2805 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5934 1.4312 0.9450 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9416 2.3709 -0.9875 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5481 1.2979 -0.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9369 2.1019 -2.5703 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5322 2.4799 -2.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3438 1.0910 -1.6068 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1866 1.3867 -0.5661 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4143 0.4745 0.4092 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7114 -0.1519 -1.7545 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2256 -2.1463 -0.2985 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2390 -2.1085 -1.2445 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5431 -1.8146 -0.8702 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8447 -1.5602 0.4596 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8342 -1.6020 1.4119 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5347 -1.8900 1.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9461 -1.1043 -0.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7610 -0.7817 0.3343 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0087 -1.6527 1.3399 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6898 -2.9522 1.1923 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8815 -3.3716 0.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2039 -2.3968 -0.7138 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0097 -0.3647 -2.7027 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2444 -3.7348 2.1733 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5975 -4.7728 0.0671 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8809 2.7133 -0.5387 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0170 4.9257 3.5271 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1295 2.7077 3.4334 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3101 5.0131 -0.7550 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6845 6.0690 1.4491 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9795 0.7515 1.5726 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9435 0.4162 -0.8874 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1175 1.7208 -3.5762 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5700 2.9708 -2.4292 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1424 1.8037 -3.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6811 3.4940 -2.7936 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0853 0.6696 1.2293 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0040 -2.2855 -2.2869 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3244 -1.7819 -1.6240 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8645 -1.3302 0.7548 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0598 -1.4122 2.4578 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7536 -1.9108 1.7760 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1985 -2.7807 -1.7361 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2054 -4.7290 2.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1182 -3.3879 2.5368 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5547 2.7487 0.3149 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4661 2.8623 -1.4468 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1649 3.5245 -0.4431 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3901 -5.9067 -0.0138 N 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 1 1 0 0 0 0 2 33 1 0 0 0 0 3 4 1 0 0 0 0 4 35 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 39 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 11 8 1 0 0 0 0 12 13 1 0 0 0 0 13 31 1 0 0 0 0 13 14 2 0 0 0 0 14 42 1 0 0 0 0 15 12 1 0 0 0 0 15 22 1 0 0 0 0 16 21 2 0 0 0 0 17 18 2 0 0 0 0 17 16 1 0 0 0 0 18 19 1 0 0 0 0 19 45 1 0 0 0 0 19 20 2 0 0 0 0 20 46 1 0 0 0 0 21 20 1 0 0 0 0 21 47 1 0 0 0 0 22 23 2 0 0 0 0 23 14 1 0 0 0 0 23 24 1 0 0 0 0 25 24 1 0 0 0 0 25 29 1 0 0 0 0 26 25 2 0 0 0 0 27 22 1 0 0 0 0 27 16 1 0 0 0 0 27 26 1 0 0 0 0 27 48 1 6 0 0 0 28 15 2 0 0 0 0 29 50 1 0 0 0 0 30 26 1 0 0 0 0 31 53 1 0 0 0 0 31 51 1 0 0 0 0 34 3 1 0 0 0 0 37 9 1 0 0 0 0 38 10 1 0 0 0 0 40 11 1 0 0 0 0 41 11 1 0 0 0 0 43 17 1 0 0 0 0 44 18 1 0 0 0 0 49 29 1 0 0 0 0 52 31 1 0 0 0 0 54 30 3 0 0 0 0 M END $$$$ test_2.03.xyz OpenBabel02131310123D 54 58 0 0 0 0 0 0 0 0999 V2000 -3.8746 0.9529 0.2587 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0879 0.8124 -0.8574 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3848 2.6064 1.2108 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5263 1.8490 1.2899 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5650 2.4735 0.0878 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9267 1.5840 -0.9278 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9467 1.6213 -1.8878 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3056 3.0565 -0.2857 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0132 2.5108 -1.4892 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2551 3.0399 1.6261 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5707 3.8972 0.5664 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6878 1.7823 1.0409 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8005 1.7184 0.2407 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9583 0.6973 -0.6328 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7271 0.7593 1.1008 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0762 -2.3648 0.9234 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8207 -2.3712 2.0942 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6373 -3.3709 3.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2959 -4.3738 2.8186 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0480 -4.3680 1.6504 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8614 -3.3663 0.7121 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8524 -0.2606 0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9100 -0.2591 -0.7465 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9987 -1.1542 -1.7610 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8638 -1.7108 -2.2271 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2667 -1.7145 -1.4881 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2518 -1.2455 -0.0694 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1646 0.7898 1.9116 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0242 -2.2540 -3.4751 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4885 -2.1853 -2.0701 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8268 2.8024 0.3741 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7845 0.3658 0.3478 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3407 0.1246 -1.6552 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1133 3.2889 2.0059 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1751 1.9381 2.1559 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9463 1.0945 -2.7391 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8879 2.6774 -2.0992 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1017 3.5605 2.0753 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5588 2.7922 2.4188 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3235 4.3759 -0.0625 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0061 4.6952 1.0599 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8250 0.6114 -1.2680 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5356 -1.5783 2.2762 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2269 -3.3630 3.9515 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4394 -5.1585 3.5559 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7834 -5.1464 1.4684 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4539 -3.3678 -0.1911 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1883 -0.7405 0.1571 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1766 -2.5353 -3.9433 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7190 -1.8032 -4.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6911 2.5703 -0.2461 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4231 3.7638 0.0595 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1529 2.8921 1.4107 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4693 -2.5315 -2.5741 N 0 0 0 0 0 0 0 0 0 0 0 0 1 32 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 34 1 0 0 0 0 4 35 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 8 5 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 39 1 0 0 0 0 11 41 1 0 0 0 0 11 10 1 0 0 0 0 12 15 1 0 0 0 0 12 10 1 0 0 0 0 13 31 1 0 0 0 0 13 12 1 0 0 0 0 14 13 2 0 0 0 0 15 28 2 0 0 0 0 16 17 1 0 0 0 0 17 43 1 0 0 0 0 17 18 2 0 0 0 0 18 44 1 0 0 0 0 19 18 1 0 0 0 0 19 45 1 0 0 0 0 20 19 2 0 0 0 0 21 16 2 0 0 0 0 21 20 1 0 0 0 0 22 15 1 0 0 0 0 23 14 1 0 0 0 0 23 22 2 0 0 0 0 24 23 1 0 0 0 0 25 24 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 22 1 0 0 0 0 27 48 1 1 0 0 0 27 16 1 0 0 0 0 29 25 1 0 0 0 0 30 26 1 0 0 0 0 31 53 1 0 0 0 0 33 2 1 0 0 0 0 36 7 1 0 0 0 0 37 9 1 0 0 0 0 40 11 1 0 0 0 0 42 14 1 0 0 0 0 46 20 1 0 0 0 0 47 21 1 0 0 0 0 49 29 1 0 0 0 0 50 29 1 0 0 0 0 51 31 1 0 0 0 0 52 31 1 0 0 0 0 54 30 3 0 0 0 0 M END $$$$ test_2.04.xyz OpenBabel02131310123D 54 58 0 0 0 0 0 0 0 0999 V2000 -2.9982 1.6022 0.6294 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6175 2.6837 -0.1266 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8648 1.5361 1.7663 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1303 1.0388 1.5841 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4441 2.6189 0.9890 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3331 3.1940 0.0756 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6996 4.2631 -0.5105 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7863 3.3635 0.9161 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5662 4.3552 0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8899 2.1282 0.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0733 2.9499 1.5329 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0243 1.2557 -0.2327 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5991 1.6091 -1.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5446 0.9787 -2.0518 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4976 0.1730 0.4822 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6168 -2.9010 0.2921 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5300 -3.3282 1.2456 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3433 -4.4257 0.9998 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2488 -5.1053 -0.2062 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3402 -4.6777 -1.1664 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5331 -3.5803 -0.9156 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3912 -0.5129 -0.1533 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0876 -0.0677 -1.3283 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1991 -0.6009 -1.8798 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0329 -1.3258 -1.1107 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6339 -1.8293 0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2244 -1.6749 0.5473 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9225 -0.0990 1.5820 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2636 -1.4909 -1.6946 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5849 -2.5208 0.8965 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3501 2.6668 -2.2389 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9914 1.1812 0.5015 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2807 3.1400 -0.8523 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1954 1.0958 2.4920 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4689 0.1947 2.1742 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1084 4.8988 -1.1681 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2371 5.1340 -0.3174 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4229 2.7790 -0.1445 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6276 1.5199 1.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6656 3.8135 1.8555 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8658 2.3439 2.4120 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1823 1.2282 -3.0355 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6181 -2.7882 2.1805 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0538 -4.7483 1.7555 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8829 -5.9658 -0.3997 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2593 -5.2002 -2.1152 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1682 -3.2527 -1.6694 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2156 -1.4775 1.6198 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9811 -1.8536 -1.0852 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5439 -0.7237 -2.2851 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2931 3.6308 -1.7421 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4011 2.3888 -2.3324 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9300 2.7698 -3.2376 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3796 -3.0541 1.5444 N 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 34 1 0 0 0 0 4 3 1 0 0 0 0 4 35 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 39 1 0 0 0 0 10 11 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 15 1 0 0 0 0 12 10 1 0 0 0 0 13 12 1 0 0 0 0 14 13 2 0 0 0 0 14 23 1 0 0 0 0 15 28 2 0 0 0 0 16 27 1 0 0 0 0 16 17 2 0 0 0 0 17 43 1 0 0 0 0 18 17 1 0 0 0 0 18 44 1 0 0 0 0 19 18 2 0 0 0 0 20 21 2 0 0 0 0 20 19 1 0 0 0 0 21 16 1 0 0 0 0 22 15 1 0 0 0 0 22 27 1 0 0 0 0 23 22 2 0 0 0 0 24 23 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 30 1 0 0 0 0 27 48 1 1 0 0 0 29 25 1 0 0 0 0 29 49 1 0 0 0 0 30 54 3 0 0 0 0 31 51 1 0 0 0 0 31 13 1 0 0 0 0 32 1 1 0 0 0 0 33 2 1 0 0 0 0 36 7 1 0 0 0 0 37 9 1 0 0 0 0 38 10 1 0 0 0 0 42 14 1 0 0 0 0 45 19 1 0 0 0 0 46 20 1 0 0 0 0 47 21 1 0 0 0 0 50 29 1 0 0 0 0 52 31 1 0 0 0 0 53 31 1 0 0 0 0 M END $$$$ test_2.05.xyz OpenBabel02131310123D 54 58 0 0 0 0 0 0 0 0999 V2000 -2.1805 5.6760 -1.5731 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2799 6.3706 -0.8008 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2262 3.5422 -0.9301 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1552 4.2678 -1.6380 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2997 4.2316 -0.1401 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3379 5.6297 -0.0834 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6669 6.0454 0.7594 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7804 3.8003 0.7116 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3289 4.9317 1.2251 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8165 1.7875 -0.3017 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1826 2.3855 0.9349 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8764 0.3323 -0.2285 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9975 -0.3319 0.1951 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9966 -1.6849 0.2799 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6757 -0.3101 -0.5641 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5334 -2.2454 0.4201 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6328 -1.4159 0.2622 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4825 -1.1623 1.3302 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2362 -1.7394 2.5671 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1334 -2.5692 2.7316 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2896 -2.8160 1.6624 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6896 -1.7544 -0.4594 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8100 -2.3883 -0.0605 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8605 -3.7352 0.0449 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8705 -4.4891 -0.4725 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2855 -3.9423 -0.9041 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5811 -2.4869 -0.7242 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2912 0.3386 -0.8988 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1850 -5.8254 -0.4635 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2883 -4.7963 -1.4756 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2133 0.4690 0.5531 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9269 6.2215 -2.1446 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2895 7.4527 -0.7413 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2002 2.4596 -0.9780 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8825 3.7525 -2.2583 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8836 6.9955 0.9916 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1584 5.0389 1.9101 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2175 2.0380 -1.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8171 2.1795 -0.4624 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8690 2.3163 1.7816 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2981 1.7956 1.1724 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8630 -2.2399 0.6007 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8191 -0.9493 -0.6970 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3393 -0.5091 1.1920 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9011 -1.5435 3.4035 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9301 -3.0258 3.6959 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4325 -3.4603 1.7978 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0354 -2.0865 -1.6335 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5774 -6.4141 -1.0133 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1705 -6.0195 -0.5475 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5960 1.0019 -0.3187 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9805 1.1997 1.3271 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9932 -0.1952 0.9215 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0730 -5.5073 -1.9381 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 33 1 0 0 0 0 2 6 2 0 0 0 0 3 5 2 0 0 0 0 4 1 2 0 0 0 0 4 3 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 7 36 1 0 0 0 0 7 9 1 0 0 0 0 8 11 1 0 0 0 0 8 9 2 0 0 0 0 9 37 1 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 11 41 1 0 0 0 0 11 40 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 31 1 0 0 0 0 14 42 1 0 0 0 0 15 22 1 0 0 0 0 15 12 1 0 0 0 0 16 21 1 0 0 0 0 17 16 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 21 47 1 0 0 0 0 21 20 2 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 14 1 0 0 0 0 25 29 1 0 0 0 0 25 24 1 0 0 0 0 26 27 1 0 0 0 0 26 25 2 0 0 0 0 27 22 1 0 0 0 0 27 16 1 0 0 0 0 27 48 1 6 0 0 0 28 15 2 0 0 0 0 30 26 1 0 0 0 0 31 53 1 0 0 0 0 31 52 1 0 0 0 0 32 1 1 0 0 0 0 34 3 1 0 0 0 0 35 4 1 0 0 0 0 38 10 1 0 0 0 0 39 10 1 0 0 0 0 43 17 1 0 0 0 0 44 18 1 0 0 0 0 49 29 1 0 0 0 0 50 29 1 0 0 0 0 51 31 1 0 0 0 0 54 30 3 0 0 0 0 M END $$$$ test_2.06.xyz OpenBabel02131310123D 54 58 0 0 0 0 0 0 0 0999 V2000 -2.7345 5.6323 -0.4423 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6039 6.4069 -0.3345 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4356 3.5878 -0.5423 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6521 4.2286 -0.5464 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2735 4.3591 -0.4305 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3702 5.7519 -0.3304 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9059 6.2579 -0.2388 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1286 4.0260 -0.3967 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7922 5.2051 -0.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3744 1.8686 0.7974 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6836 2.6470 -0.4621 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5845 0.4364 0.6203 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7446 -0.1837 1.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8995 -1.5169 0.8141 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5231 -0.2282 -0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5366 -2.5368 0.2907 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7008 -1.7948 0.1647 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6868 -1.8610 1.1397 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5127 -2.6727 2.2508 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3456 -3.4154 2.3839 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3661 -3.3431 1.4083 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6929 -1.6569 -0.1785 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8379 -2.2479 0.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0399 -3.5753 0.0564 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2048 -4.2953 -0.7183 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0415 -3.7839 -1.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4449 -2.4356 -0.7449 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4541 0.3888 -0.3749 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6746 -5.5668 -0.9357 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7878 -4.5908 -2.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8253 0.6428 1.6342 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7108 6.1097 -0.4483 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6534 7.4867 -0.2553 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3662 2.5088 -0.6210 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5664 3.6487 -0.6313 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1494 7.2259 -0.1543 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8563 5.3877 -0.2222 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9743 2.2165 1.6338 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3314 2.0067 1.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2304 2.1173 -1.2992 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7622 2.6808 -0.6302 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7999 -2.0361 1.0994 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8332 -1.1466 -0.6927 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5935 -1.2733 1.0281 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2839 -2.7270 3.0139 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1977 -4.0533 3.2506 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4600 -3.9217 1.5192 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8446 -1.8957 -1.6065 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2006 -6.0825 -1.6618 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6795 -5.6434 -0.9332 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7013 0.0224 1.8151 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1088 1.4697 0.9838 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4908 1.0545 2.5877 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4299 -5.2607 -2.7118 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 6 1 0 0 0 0 2 33 1 0 0 0 0 3 5 1 0 0 0 0 4 3 2 0 0 0 0 4 1 1 0 0 0 0 5 8 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 36 1 0 0 0 0 8 9 2 0 0 0 0 9 7 1 0 0 0 0 9 37 1 0 0 0 0 10 39 1 0 0 0 0 10 38 1 0 0 0 0 11 8 1 0 0 0 0 11 10 1 0 0 0 0 12 10 1 0 0 0 0 12 13 1 0 0 0 0 13 31 1 0 0 0 0 14 13 2 0 0 0 0 14 42 1 0 0 0 0 15 12 1 0 0 0 0 16 21 1 0 0 0 0 17 16 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 21 47 1 0 0 0 0 21 20 2 0 0 0 0 22 15 1 0 0 0 0 22 23 2 0 0 0 0 23 14 1 0 0 0 0 24 23 1 0 0 0 0 25 24 1 0 0 0 0 26 27 1 0 0 0 0 26 25 2 0 0 0 0 27 22 1 0 0 0 0 27 16 1 0 0 0 0 27 48 1 6 0 0 0 28 15 2 0 0 0 0 29 50 1 0 0 0 0 29 25 1 0 0 0 0 30 26 1 0 0 0 0 31 51 1 0 0 0 0 31 53 1 0 0 0 0 32 1 1 0 0 0 0 34 3 1 0 0 0 0 35 4 1 0 0 0 0 40 11 1 0 0 0 0 41 11 1 0 0 0 0 43 17 1 0 0 0 0 44 18 1 0 0 0 0 49 29 1 0 0 0 0 52 31 1 0 0 0 0 54 30 3 0 0 0 0 M END $$$$ test_2.07.xyz OpenBabel02131310123D 54 58 0 0 0 0 0 0 0 0999 V2000 0.6531 7.5913 0.1791 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5642 7.2753 -0.3759 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1127 5.2705 0.6971 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4906 6.5924 0.7158 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1203 4.9248 0.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9415 5.9305 -0.3926 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0821 5.3338 -0.8743 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8113 3.6732 -0.0456 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9836 3.9781 -0.6613 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6972 1.8091 -0.6887 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3057 2.3211 0.3212 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1421 0.4574 -0.3694 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2903 0.2233 0.3418 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6576 -1.0449 0.6473 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2710 -0.5594 -0.7942 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4359 -2.9939 0.1167 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6788 -2.5954 -0.3499 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7665 -2.5310 0.5106 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6159 -2.8653 1.8482 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3708 -3.2613 2.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2909 -3.3222 1.4582 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6773 -1.9087 -0.4505 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8210 -2.1154 0.2302 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2325 -3.3609 0.5605 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6411 -4.4347 0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4965 -4.3249 -0.7053 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2418 -3.0275 -0.8041 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7461 -0.2886 -1.3921 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3218 -5.5955 0.2730 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0676 -5.5012 -1.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1256 1.3950 0.7630 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9761 8.6284 0.2066 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2187 8.0335 -0.7903 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7544 4.5039 1.1149 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4448 6.8767 1.1495 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8512 5.8025 -1.3135 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7781 3.3149 -0.9742 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2384 1.7731 -1.6719 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5608 2.4646 -0.7461 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1563 2.3537 1.3106 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1349 1.6162 0.3606 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5583 -1.2647 1.1968 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7970 -2.3167 -1.3898 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7345 -2.2170 0.1308 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4662 -2.8171 2.5225 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2405 -3.5240 3.3679 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3250 -3.6290 1.8337 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5975 -2.8811 -1.8265 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0446 -6.3953 -0.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3151 -5.4746 0.3937 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5185 1.9235 -0.1069 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5386 2.0970 1.3540 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9646 1.0482 1.3634 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4942 -6.4629 -1.7828 N 0 0 0 0 0 0 0 0 0 0 0 0 1 32 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 34 1 0 0 0 0 4 35 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 8 5 1 0 0 0 0 8 11 1 0 0 0 0 9 8 2 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 11 41 1 0 0 0 0 11 40 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 31 1 0 0 0 0 14 42 1 0 0 0 0 15 22 1 0 0 0 0 15 12 1 0 0 0 0 16 21 1 0 0 0 0 17 16 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 21 47 1 0 0 0 0 21 20 2 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 14 1 0 0 0 0 25 29 1 0 0 0 0 25 24 1 0 0 0 0 26 25 2 0 0 0 0 27 26 1 0 0 0 0 27 22 1 0 0 0 0 27 16 1 0 0 0 0 27 48 1 6 0 0 0 28 15 2 0 0 0 0 29 50 1 0 0 0 0 30 26 1 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0 33 2 1 0 0 0 0 36 7 1 0 0 0 0 37 9 1 0 0 0 0 38 10 1 0 0 0 0 39 10 1 0 0 0 0 43 17 1 0 0 0 0 44 18 1 0 0 0 0 49 29 1 0 0 0 0 51 31 1 0 0 0 0 54 30 3 0 0 0 0 M END $$$$ test_2.08.xyz OpenBabel02131310123D 54 58 0 0 0 0 0 0 0 0999 V2000 0.2898 7.6674 0.6910 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8325 7.3633 -0.0421 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1582 5.4195 0.4491 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2845 6.6990 0.9362 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0226 5.0860 -0.2966 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9551 6.0614 -0.5331 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9517 5.4854 -1.2841 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4191 3.8752 -0.9409 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6144 4.1717 -1.5151 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0595 1.8330 0.3866 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2756 2.5577 -0.9234 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6839 0.5150 0.3877 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9379 0.3103 0.9025 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4958 -0.9242 0.8706 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0789 -0.4943 -0.2225 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3628 -3.3002 0.2383 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6856 -2.9721 -0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6741 -3.2618 0.9150 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3435 -3.8828 2.1103 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0182 -4.2095 2.3719 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0378 -3.9164 1.4396 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5221 -1.8147 -0.2177 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7527 -1.9929 0.2995 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3524 -3.2055 0.2974 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8434 -4.2056 -0.4481 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6234 -4.1137 -1.0182 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2802 -2.9515 -0.7524 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1598 -0.2422 -0.7058 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6910 -5.2837 -0.5093 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1508 -5.1988 -1.8310 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6685 1.4760 1.4985 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4146 8.6713 1.0877 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6039 8.0987 -0.2398 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9258 4.6773 0.6332 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1604 6.9734 1.5169 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7854 5.9402 -1.6039 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2706 3.5297 -2.0863 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4481 2.4114 1.2193 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0036 1.6850 0.5494 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1086 1.9280 -1.7246 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3457 2.7006 -1.0899 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4808 -1.1189 1.2620 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9456 -2.4713 -0.9402 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7063 -2.9983 0.7026 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1159 -4.1116 2.8391 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7472 -4.6943 3.3054 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0090 -4.1712 1.6506 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7600 -2.6358 -1.6816 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4580 -5.9753 -1.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6683 -5.0467 -0.4420 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7562 2.2885 0.7785 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1444 1.8522 2.3783 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6675 1.1654 1.7995 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1998 -6.0836 -2.4863 N 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 32 1 0 0 0 0 2 1 2 0 0 0 0 3 34 1 0 0 0 0 3 4 2 0 0 0 0 4 35 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 6 1 0 0 0 0 8 11 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 12 1 0 0 0 0 10 39 1 0 0 0 0 10 38 1 0 0 0 0 11 10 1 0 0 0 0 12 13 1 0 0 0 0 13 31 1 0 0 0 0 14 13 2 0 0 0 0 14 42 1 0 0 0 0 15 22 1 0 0 0 0 15 12 1 0 0 0 0 16 21 1 0 0 0 0 17 16 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 21 47 1 0 0 0 0 21 20 2 0 0 0 0 22 23 2 0 0 0 0 23 14 1 0 0 0 0 24 23 1 0 0 0 0 25 24 1 0 0 0 0 26 27 1 0 0 0 0 26 25 2 0 0 0 0 27 22 1 0 0 0 0 27 16 1 0 0 0 0 27 48 1 6 0 0 0 28 15 2 0 0 0 0 29 25 1 0 0 0 0 29 50 1 0 0 0 0 30 26 1 0 0 0 0 31 53 1 0 0 0 0 31 52 1 0 0 0 0 33 2 1 0 0 0 0 36 7 1 0 0 0 0 37 9 1 0 0 0 0 40 11 1 0 0 0 0 41 11 1 0 0 0 0 43 17 1 0 0 0 0 44 18 1 0 0 0 0 49 29 1 0 0 0 0 51 31 1 0 0 0 0 54 30 3 0 0 0 0 M END $$$$