5280743 -OEChem-04252405303D 56 56 0 1 0 0 0 0 0999 V2000 0.6572 -1.7533 -2.4259 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3086 3.4137 -1.6034 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8112 -2.2163 -0.4283 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7901 -2.5581 1.5732 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2323 -1.9815 -1.1331 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1663 -0.6068 -1.7323 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4901 -2.7640 -1.1502 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2860 0.3947 -1.1058 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0861 -3.0385 0.2089 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6757 1.1239 -1.6933 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5513 2.1375 -1.0092 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9147 -2.2006 0.8492 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3571 -0.8777 0.2942 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0359 0.2968 1.2239 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0326 1.7852 -1.1943 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4652 1.6506 0.6499 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1516 2.7883 1.6220 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8919 2.4679 -0.1662 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1802 1.9436 1.0341 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6796 0.6076 1.5003 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6133 4.1301 1.0759 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6247 -0.5453 1.1402 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1224 -1.9308 1.5435 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7879 -2.2671 0.9266 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5468 -2.2734 -0.3482 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0791 -0.1771 -2.1299 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2355 -2.3262 -1.8246 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2696 -3.7438 -1.5954 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4540 0.5492 -0.0416 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8180 -3.9763 0.6883 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8438 0.9809 -2.7594 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2860 2.2147 0.0513 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3004 -2.4901 1.8231 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9385 -0.6643 -0.6911 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4444 -0.9258 0.1532 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9562 0.3176 1.4208 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5300 0.1396 2.1914 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3870 2.0961 -2.1857 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1822 0.7004 -1.1502 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9507 1.8256 -0.3027 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5412 1.6318 0.4386 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6451 2.6044 2.5834 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0729 2.8277 1.8128 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2890 3.4473 -0.4192 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5245 3.3569 -2.5501 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8189 2.5031 1.7120 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5637 0.6501 2.5907 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6733 0.4160 1.1133 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6948 4.1338 0.9065 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1159 4.3596 0.1282 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3779 4.9295 1.7855 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8194 -0.5379 0.0605 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5953 -0.3764 1.6242 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0159 -1.9811 2.6334 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8412 -2.7042 1.2521 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9380 -2.4336 -0.8188 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 > 5280743 > 1.6 > 3 40 23 42 28 35 47 48 32 29 7 24 51 85 25 113 69 102 70 46 99 73 88 60 109 77 68 105 31 65 55 39 79 5 100 106 104 6 49 75 21 13 111 36 87 26 64 95 94 56 4 112 9 66 57 17 107 84 61 63 45 27 89 37 72 50 76 86 90 20 11 83 16 110 10 59 81 22 12 33 58 71 8 74 53 82 91 52 62 103 19 38 44 93 43 101 14 34 98 97 92 78 41 96 54 108 30 15 2 18 67 80 1 > 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 > 1 > 2 > 3 > 0 > 0 > 1 > 1 > 005093E700000003 > 15.6376 > 45.73 > 11045977 3 18192993721006967198 12104220 4 16622124666702314929 12293681 4 17618780263751182778 12633257 1 18263914450313516314 13583140 156 18337664196972791830 13828863 39 17987239004903452704 14081887 123 18188774937724773327 14251764 38 18200597999274916001 14508693 111 16589169283834252922 151778 21 18271515460412519712 21315764 268 18338237068269388875 23559900 14 18118421556703104710 3459 110 18412822495051907715 444735 79 18191024710440606362 49207404 50 18411694383732747446 5047190 48 18119533386545225688 > 470.43 11.17 5.05 2.11 1.81 2 -0.51 3.99 6.96 3.49 0.58 -0.48 0 3.46 > 901.844 > 286.5 > 2 5 10 $$$$