5283207 -OEChem-04262409473D 56 56 0 1 0 0 0 0 0999 V2000 -0.2530 -3.0166 -1.0155 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7681 -1.9854 1.2123 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5548 0.8320 -1.8934 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7712 1.6478 -0.2375 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0736 -2.4316 0.0037 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2541 -3.0540 0.3247 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3403 -3.1551 0.2623 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3505 -2.1821 0.7807 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4356 -2.8978 -0.7436 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5879 -2.0843 0.2697 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6766 -1.1761 0.7716 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3005 -1.8758 -0.6681 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2899 -0.8528 0.4307 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1586 0.5817 -0.0909 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1721 -0.2546 -0.3501 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1241 1.6261 1.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0214 3.0424 0.4622 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8875 0.9472 0.2026 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2767 2.0957 0.5289 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8005 2.3237 0.3825 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0289 4.0864 1.5675 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4155 2.8956 -0.9875 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9144 3.0855 -1.1998 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1384 1.8020 -1.0422 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1738 -1.3543 0.0176 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2504 -4.0221 0.8145 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6819 -2.9458 1.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1608 -4.2392 0.2608 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1097 -1.5527 1.6353 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5158 -3.5904 -1.5773 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8392 -2.7161 -0.5807 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3243 -0.6026 1.6365 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0620 -1.7778 -1.4372 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4973 -1.0205 1.1642 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2356 -0.9438 0.9799 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2473 0.6660 -0.6953 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9997 0.8001 -0.7617 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8705 -0.7846 -1.0109 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3395 0.0628 -0.9881 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2707 1.4294 1.6892 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0320 1.5373 1.6380 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8624 3.2338 -0.2145 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1034 3.1463 -0.1267 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9609 0.8643 0.3500 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0824 -2.5131 0.4581 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8745 2.9179 0.9126 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4858 3.0249 1.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2454 1.4016 0.5846 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9525 4.0323 2.1525 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1823 3.9436 2.2468 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9557 5.0913 1.1402 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8076 2.2465 -1.7804 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9079 3.8676 -1.1206 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5277 3.8083 -0.4719 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7115 3.4902 -2.1972 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0452 0.0014 -1.7803 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 2 11 1 0 0 0 0 2 45 1 0 0 0 0 3 24 1 0 0 0 0 3 56 1 0 0 0 0 4 24 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 25 1 0 0 0 0 6 8 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 2 0 0 0 0 8 29 1 0 0 0 0 9 12 2 0 0 0 0 9 30 1 0 0 0 0 10 11 1 0 0 0 0 10 31 1 0 0 0 0 11 15 1 0 0 0 0 11 32 1 0 0 0 0 12 13 1 0 0 0 0 12 33 1 0 0 0 0 13 14 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 16 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 18 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 17 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 21 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 19 2 0 0 0 0 18 44 1 0 0 0 0 19 20 1 0 0 0 0 19 46 1 0 0 0 0 20 22 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 23 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 24 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 M END > 5283207 > 1.4 > 2 108 95 4 10 94 89 114 23 93 86 55 22 27 110 59 51 39 106 72 15 107 67 8 25 56 74 33 19 32 113 38 54 91 31 17 101 18 96 24 28 64 42 44 65 81 36 7 90 16 41 61 102 66 98 88 50 40 87 48 112 75 80 73 49 109 30 45 47 79 104 37 35 26 85 77 100 43 105 13 82 71 58 97 111 57 84 20 92 103 46 63 99 70 68 83 29 78 76 14 53 69 11 1 6 52 12 5 34 62 60 9 21 3 > 29 1 -0.3 10 -0.29 11 0.42 12 -0.29 13 0.14 15 0.14 18 -0.29 19 -0.29 2 -0.68 20 0.14 23 0.06 24 0.66 25 0.1 26 0.1 29 0.15 3 -0.65 30 0.15 31 0.15 33 0.15 4 -0.57 44 0.15 45 0.4 46 0.15 5 -0.05 56 0.5 6 0.09 7 0.23 8 -0.19 9 -0.29 > 14.6 > 9 1 1 acceptor 1 2 acceptor 1 2 donor 1 21 hydrophobe 1 3 acceptor 1 4 acceptor 3 3 4 24 anion 4 19 20 22 23 hydrophobe 5 12 13 14 16 17 hydrophobe > 24 > 3 > 0 > 3 > 0 > 0 > 1 > 1 > 00509D8700000002 > 15.3877 > 45.73 > 10708813 3 18409733979779700561 11513181 2 18130791169964302414 12467345 10 18339923839032762587 12788726 201 17906185296768614708 12978246 48 18411144597928091025 14117953 113 17834391224690683543 14251764 38 18339930423265067517 14394314 77 18197503038053616281 144659 178 18266179628602798513 14784336 7 17621588849944697215 15256400 18 18338800138170203133 161222 619 17545307584867221725 17818456 19 18195247938771059061 19930381 70 15886857975349379044 21585483 110 17829887638518791221 21673915 165 18337387257312811908 338550 245 18261677094105608148 5047190 48 17904770977054909989 653340 110 18340761637002787560 7064713 232 18268986501309258890 9543594 6 18410012147879759876 > 470.43 10.89 5.89 1.25 0.26 1.32 -0.15 2.94 2.87 -3.81 0.58 -0.09 0.61 -2.91 > 902.163 > 286.5 > 2 5 10 $$$$