./aib45.pdb OpenBabel11132113493D 131131 0 0 1 0 0 0 0 0999 V2000 0.0980 9.3070 1.7050 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6830 8.0130 1.3650 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8020 7.1770 2.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9720 7.6120 3.7390 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0440 8.2200 0.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9230 8.9200 1.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9240 9.0560 -0.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7000 5.8750 2.3360 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7730 4.7980 3.3190 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9200 3.8910 2.9820 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8530 2.9030 2.2570 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5060 4.0150 3.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6520 4.9220 3.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4310 2.9090 4.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0500 4.2820 3.5710 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3440 3.6160 3.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8110 3.1760 4.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9950 3.0830 5.1400 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2080 2.4200 2.5540 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3860 3.0100 5.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7820 2.8920 5.6240 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9380 2.4390 7.0110 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4280 1.0220 7.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1360 0.4670 6.1960 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5130 2.5300 7.5540 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6310 2.3190 6.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9650 0.4010 8.1440 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1260 -2.4860 7.0350 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1620 -3.1410 8.9870 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4130 -0.8620 8.1440 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3730 -0.1550 9.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8730 -0.8620 8.1440 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8730 -0.1550 9.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8730 -0.8620 10.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3730 -2.2760 8.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6730 -6.0840 7.4830 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2890 -6.1120 5.6790 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5640 -3.7530 7.0520 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2440 -4.9420 5.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0770 -4.4520 5.8660 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7450 -5.6600 3.8430 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0670 -5.8800 5.8930 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2340 -5.6200 6.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6810 -7.3850 9.1510 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4990 -5.8250 10.3070 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9090 -7.1250 7.8410 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7800 -9.0750 8.9720 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3630 -7.6430 9.1280 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6140 -9.8860 8.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2470 -9.6070 10.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5300 -6.8320 9.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3420 4.5690 2.8600 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0370 9.7950 1.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2940 11.0220 1.7370 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4560 11.6150 1.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6230 10.6880 1.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3350 11.7710 -0.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5740 12.9820 1.9850 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7520 9.2180 0.4020 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7420 -6.6270 9.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6950 9.7720 2.3720 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0430 7.5040 0.6430 H 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0 0 0 0 0 0 0 0 0 0 0 8.4540 -6.7280 6.1970 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9150 -6.2360 5.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4300 -5.3580 6.7780 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9790 -7.8510 7.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5920 -9.1410 8.2470 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5510 -7.5780 9.8530 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8020 -9.8210 9.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2750 -9.5000 7.5290 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9170 -10.9270 8.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4350 -9.5420 11.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5500 -10.6480 10.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0940 -9.0180 10.6450 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3080 4.0720 2.7690 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0030 4.8880 1.8750 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4410 5.4380 3.5100 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6770 10.5410 2.7470 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5810 11.0980 1.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5120 9.7040 1.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4770 12.3890 -0.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2030 10.8040 -0.7240 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2250 12.2370 -0.6630 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7200 13.6200 1.7530 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4760 13.5110 1.6760 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6110 12.8710 3.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6760 -7.0580 9.2440 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6440 -5.6070 9.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7420 -6.6170 10.6940 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 53 1 0 0 0 0 1 61 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 62 1 6 0 0 0 3 4 2 0 0 0 0 3 8 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 63 1 0 0 0 0 6 64 1 0 0 0 0 6 65 1 0 0 0 0 6 66 1 0 0 0 0 7 67 1 0 0 0 0 7 68 1 0 0 0 0 7 69 1 0 0 0 0 8 9 1 0 0 0 0 8 70 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 71 1 1 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 72 1 0 0 0 0 13 73 1 0 0 0 0 13 74 1 0 0 0 0 13 75 1 0 0 0 0 14 76 1 0 0 0 0 14 77 1 0 0 0 0 14 78 1 0 0 0 0 15 16 1 0 0 0 0 15 79 1 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 16 52 1 0 0 0 0 17 18 2 0 0 0 0 17 21 1 0 0 0 0 19 80 1 0 0 0 0 19 81 1 0 0 0 0 19 82 1 0 0 0 0 20 21 1 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