./aib51.pdb OpenBabel11132113493D 69 69 0 0 1 0 0 0 0 0999 V2000 5.2150 0.4660 1.3790 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1260 0.4100 2.3500 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6500 0.7620 3.7110 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1010 -0.0540 4.5200 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5530 -0.9760 2.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2250 -1.0440 3.5620 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0350 3.0290 2.9720 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5740 2.0840 3.9540 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0110 2.7150 5.2030 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4900 2.0120 6.4210 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1440 1.4940 7.3190 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4610 4.1350 5.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4210 4.3820 3.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1330 2.0240 6.4010 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7250 0.6850 6.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2250 1.3930 7.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6850 1.3930 7.4950 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7250 2.8070 7.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5760 3.2300 8.7750 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4770 3.5090 6.5210 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1290 4.4940 8.7560 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1610 4.5650 9.4370 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1460 3.6760 8.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5180 3.7490 7.5720 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6600 5.9790 9.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2320 6.0670 10.2450 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5930 2.7320 9.6040 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7250 0.6850 8.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2580 1.2570 0.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1370 2.0200 0.2400 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0840 2.8790 -0.8390 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1530 2.0230 -2.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2920 3.8270 -0.7320 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7560 3.6500 -0.7500 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1800 1.2930 -0.4950 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9300 -0.1920 1.6500 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3490 1.1190 2.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3300 -1.6850 2.6640 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1720 -1.2320 1.3900 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.3360 3.3080 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9490 2.9280 2.9160 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4480 2.8870 1.9710 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1020 2.7230 5.2510 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0650 4.8690 5.6050 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4520 4.1790 5.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7260 5.1760 3.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4100 4.6740 3.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3650 0.6850 6.2700 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0890 1.1990 5.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0890 -0.3420 6.2700 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0220 0.4410 7.4960 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7920 5.0930 9.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0450 4.2370 10.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7760 6.3080 8.3820 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9440 6.6250 9.9230 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3290 7.3810 10.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2110 2.1800 9.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3650 0.6850 8.7190 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0890 -0.3420 8.7190 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0890 1.1990 9.6090 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3220 1.3190 -2.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1160 2.6410 -3.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0740 1.4400 -2.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2660 4.3980 0.1960 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2310 3.2730 -0.7470 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3150 4.5390 -1.5590 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6900 4.2190 0.1780 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6470 4.3530 -1.5770 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9030 2.9720 -0.7770 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 36 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 37 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 38 1 0 0 0 0 5 39 1 0 0 0 0 6 40 1 0 0 0 0 7 8 1 0 0 0 0 7 13 1 0 0 0 0 7 41 1 0 0 0 0 7 42 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 43 1 1 0 0 0 10 11 2 0 0 0 0 10 14 1 0 0 0 0 12 13 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 28 1 0 0 0 0 17 51 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 52 1 0 0 0 0 22 23 1 0 0 0 0 22 25 1 0 0 0 0 22 53 1 1 0 0 0 23 24 2 0 0 0 0 23 27 1 0 0 0 0 25 26 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 26 56 1 0 0 0 0 27 57 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 29 30 1 0 0 0 0 29 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 33 64 1 0 0 0 0 33 65 1 0 0 0 0 33 66 1 0 0 0 0 34 67 1 0 0 0 0 34 68 1 0 0 0 0 34 69 1 0 0 0 0 M END > 4 COMPLIES WITH FORMAT V. 3.0, 1-DEC-2006 888 888 WRITTEN BY MAESTRO (A PRODUCT OF SCHRODINGER, LLC) > aibb72 > <MODEL> 1 $$$$