./aib42(optimized).pdb OpenBabel12302119053D 105104 0 0 1 0 0 0 0 0999 V2000 5.7800 7.2340 8.4760 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0400 6.1940 7.4850 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0910 5.0520 7.6990 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8570 4.1620 6.8860 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4800 5.6810 7.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5140 5.1050 8.9000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5430 4.1460 9.4170 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1560 4.6030 9.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1260 4.2080 9.6110 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7360 4.2590 10.9900 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0270 3.3120 11.9610 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2940 3.7440 13.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5420 1.8870 11.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1610 5.5080 8.0950 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9780 6.1510 7.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0250 5.1040 7.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2360 5.1820 7.3270 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4660 7.1740 8.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5540 4.0490 6.5690 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1410 2.8620 6.0820 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8470 2.1920 7.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7860 1.4090 7.1120 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7990 1.8770 5.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3330 2.5450 8.4010 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7930 2.0700 9.7020 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7640 3.0570 10.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3520 2.9310 11.3490 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1930 1.2240 10.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6550 -0.0950 9.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5090 -1.0190 9.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5670 -0.9310 10.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9250 4.1170 9.4850 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7980 5.2540 9.7560 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1840 4.7620 10.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8690 5.0130 11.0380 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3000 5.9930 11.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7430 4.0000 9.0730 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3000 6.9210 6.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0530 6.3280 8.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7460 8.0690 8.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7120 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1.2050 12.4720 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3750 1.5620 10.7250 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9550 5.8160 7.5550 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3310 7.8140 8.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1560 6.6650 9.4540 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2940 7.8430 8.8150 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5710 4.0380 6.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9060 3.2060 5.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2260 1.0050 4.9970 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2960 2.3750 4.5200 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5790 1.5140 6.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6750 2.6620 8.3180 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5660 1.3040 9.5150 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3130 0.9370 11.4800 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0650 1.8270 10.7690 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2260 0.1730 8.8970 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1280 -1.2950 10.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1530 -0.5660 8.6180 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1130 -1.9490 8.9320 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0360 -1.2160 11.6590 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8900 -1.8580 10.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 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