5280914 -OEChem-09272321063D 57 56 0 1 0 0 0 0 0999 V2000 -5.9144 1.4869 -1.0784 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2167 3.4381 0.0681 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0805 -3.0024 0.6719 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0668 -3.6524 0.2458 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2772 -2.3591 0.7856 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2532 1.2708 0.1665 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0966 -0.2409 0.3989 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1084 0.6511 0.3143 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4690 -0.5488 1.7632 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2074 -0.8555 0.5878 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1884 1.4321 1.2621 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9227 2.0475 0.1864 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8716 -1.6048 0.4736 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2144 2.9532 1.1025 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3478 -2.0518 1.9890 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9419 1.5821 -0.8657 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3085 3.6769 2.0875 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2855 -1.4356 -0.9008 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4459 -2.6793 0.9578 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7151 1.0824 -0.6443 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0606 -0.9371 -1.1272 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8379 0.6570 -1.7145 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5031 -0.7781 -2.4521 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3995 0.1468 -1.6041 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2771 -0.2789 -2.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9120 1.6919 0.9365 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5154 -0.6810 -0.4198 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0860 -0.7127 0.3365 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7987 0.8318 -0.7217 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1203 1.0678 0.3994 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4715 -0.1056 1.8420 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0836 -0.1140 2.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9419 -1.2947 -0.1007 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6199 -1.0212 1.5915 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4640 1.1853 2.2954 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1558 1.0900 1.1270 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4648 1.9407 1.1756 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1802 -1.2716 1.2543 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9133 3.2147 0.0813 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2412 3.3142 1.2342 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9298 -2.2658 2.9784 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3375 -2.5210 1.9496 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2865 1.6845 -1.8940 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2667 3.3660 1.9602 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3635 4.7585 1.9306 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6064 3.4661 3.1194 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9025 -1.7496 -1.7408 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7679 1.0223 -1.0435 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3712 3.9182 0.0467 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3498 0.9787 0.3735 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7585 -3.3019 0.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 -0.6501 -0.2477 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2439 0.7707 -2.7196 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1102 -1.0787 -3.3017 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7445 0.0591 -0.5801 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9153 -0.1846 -3.6939 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4696 -4.0572 -0.4188 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 48 1 0 0 0 0 2 12 1 0 0 0 0 2 49 1 0 0 0 0 3 13 1 0 0 0 0 3 51 1 0 0 0 0 4 19 1 0 0 0 0 4 57 1 0 0 0 0 5 19 2 0 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 15 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 13 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 14 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 16 1 0 0 0 0 12 37 1 0 0 0 0 13 18 1 0 0 0 0 13 38 1 0 0 0 0 14 17 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 19 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 20 2 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 21 2 0 0 0 0 18 47 1 0 0 0 0 20 22 1 0 0 0 0 20 50 1 0 0 0 0 21 23 1 0 0 0 0 21 52 1 0 0 0 0 22 24 2 0 0 0 0 22 53 1 0 0 0 0 23 25 2 0 0 0 0 23 54 1 0 0 0 0 24 25 1 0 0 0 0 24 55 1 0 0 0 0 25 56 1 0 0 0 0 M END > 5280914 > 1.2 > 2 28 49 24 47 81 96 68 41 93 67 51 91 40 85 69 6 95 48 34 97 84 31 64 42 56 26 57 66 77 60 33 72 19 46 32 29 78 18 39 90 15 63 53 79 59 50 75 82 58 45 35 80 4 12 54 55 88 14 62 70 44 52 38 11 9 10 37 16 5 22 61 76 23 36 65 71 92 13 20 89 17 74 8 21 1 94 27 83 7 25 87 43 86 3 30 73 > 30 1 -0.68 12 0.42 13 0.42 15 0.06 16 -0.29 18 -0.29 19 0.66 2 -0.68 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 3 -0.68 4 -0.65 43 0.15 47 0.15 48 0.4 49 0.4 5 -0.57 50 0.15 51 0.4 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.5 6 0.28 > 14 > 11 1 1 acceptor 1 1 donor 1 17 hydrophobe 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 3 4 5 19 anion 4 8 10 11 14 hydrophobe > 25 > 3 > 0 > 4 > 0 > 0 > 1 > 1 > 0050949200000002 > 30.0915 > 55.886 > 11045977 3 18411138005084531334 11069576 57 12180117628579725088 11479125 193 17772738601840990384 12422481 6 17895200956442533071 12523318 42 18335711516019620621 12712778 12 18261401039873224039 14251751 18 18187374232888449139 14251764 75 17773303755381912600 15183329 4 14634871958980076914 15348495 7 18411418384654742168 21585480 29 18335416937003452494 23559900 14 18266482951977034726 312425 54 18115308856628230664 3459 110 18201439237165350966 397830 11 18411983602477450966 5085150 59 18261115128623006575 5364581 5 18341050830030681561 559249 180 17385732353246119039 6443934 186 17896042212498950260 > 485.14 18.05 4.13 2.27 6.63 0.91 -0.77 2.22 8.08 0.17 2.37 0.57 -0.13 4.51 > 928.684 > 294.7 > 2 5 10 $$$$