51692887 -OEChem-04182420483D 55 54 0 1 0 0 0 0 0999 V2000 -2.9429 4.3612 0.0588 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5343 0.1294 -1.9048 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4347 -1.7469 1.2208 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6273 0.4652 -0.7203 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7987 -0.4431 -1.7126 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4110 1.9863 0.2766 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0964 1.8728 0.5187 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1321 0.6996 0.6837 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8745 3.1313 0.1185 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6504 0.7625 0.4936 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3820 3.0930 0.4081 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4320 -0.5071 0.8580 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1058 2.0243 -0.3641 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6206 -0.0199 -0.4836 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1719 -1.4575 -0.1533 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9510 -0.4068 0.7167 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8512 1.0712 0.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7153 -1.8205 -0.4855 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4157 -3.2884 -0.5902 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4099 -0.1383 -0.6981 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2212 -3.8262 -0.3006 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0385 -3.0290 0.1631 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0076 -2.9131 1.6788 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5995 2.1945 -0.7833 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8123 2.8305 0.8498 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2768 1.6661 1.5809 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4818 1.0123 -0.0415 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7367 -0.1378 0.0960 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9159 0.4770 1.7358 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7139 3.3338 -0.9493 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4458 3.9981 0.6393 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0411 1.5935 1.0948 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8531 1.0205 -0.5527 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5281 2.9659 1.4875 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2004 -0.7738 1.8966 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0651 -1.3331 0.2359 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0125 2.0593 -1.4461 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6740 0.1025 -0.2027 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8210 -2.1273 -0.7343 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3120 0.4032 1.3612 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4182 -1.3409 1.0465 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9301 1.0687 1.3035 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0758 -1.3437 0.2646 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4611 -1.3827 -1.4588 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8869 4.3409 0.2928 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2064 -3.9447 -0.9438 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1430 -0.5142 -2.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2241 -2.6837 1.3734 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0919 -4.9005 -0.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8735 -3.5314 -0.1812 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0163 -2.0331 -0.2926 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9374 0.6284 -1.6366 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0352 -3.9012 2.1498 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8784 -2.3523 1.9941 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8894 -2.3916 2.0646 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 45 1 0 0 0 0 2 14 1 0 0 0 0 2 47 1 0 0 0 0 3 15 1 0 0 0 0 3 48 1 0 0 0 0 4 20 1 0 0 0 0 4 52 1 0 0 0 0 5 20 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 13 1 0 0 0 0 11 34 1 0 0 0 0 12 16 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 17 2 0 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 14 38 1 0 0 0 0 15 18 1 0 0 0 0 15 39 1 0 0 0 0 16 20 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 18 19 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 21 2 0 0 0 0 19 46 1 0 0 0 0 21 22 1 0 0 0 0 21 49 1 0 0 0 0 22 23 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 M END > 51692887 > 1.4 > 2 103 118 122 40 77 115 29 24 114 14 49 83 36 5 25 18 88 23 48 120 71 110 76 15 1 86 72 42 55 95 64 7 52 96 92 47 79 12 94 63 119 58 90 97 11 56 91 21 102 26 67 33 34 13 84 3 46 74 104 16 75 28 30 65 85 60 39 45 78 66 38 93 107 19 44 106 8 99 80 100 116 70 32 113 87 4 109 35 117 50 61 27 112 53 10 98 9 82 59 54 17 6 51 37 22 81 69 111 89 31 101 43 108 62 105 68 121 57 73 41 20 > 24 1 -0.68 11 0.42 13 -0.29 14 0.42 15 0.28 16 0.06 17 -0.29 18 0.14 19 -0.29 2 -0.68 20 0.66 21 -0.29 22 0.14 3 -0.68 37 0.15 4 -0.65 42 0.15 45 0.4 46 0.15 47 0.4 48 0.4 49 0.15 5 -0.57 52 0.5 > 14 > 10 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 23 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 3 4 5 20 anion > 23 > 3 > 0 > 2 > 0 > 0 > 1 > 1 > 0314C55700000002 > 18.3464 > 50.807 > 10429389 16 17986971665154639598 10670039 82 18410289199098145490 11056379 131 18269558243430987304 11200772 71 18189066437993930036 11513181 2 17986098630809513319 11756154 5 18115873077618003587 12788726 201 18408601457629517002 14251740 79 18413389851641762122 14251757 17 17987524719002321942 14251757 5 18336269049987905954 14289585 56 17168140088567430060 14461889 52 18059562613037821016 14931854 50 18338219497705510463 15183329 4 18413386558014366618 15927050 60 17983572997509526901 16719943 64 18410288095075519554 17627616 140 18193275187388994570 21796203 349 17974607785380344825 23559900 14 18270389624576752488 395649 100 18336549413359066110 437795 70 18343020034070979110 56633871 153 18126288786361178635 59755656 215 18341889667118158247 6437827 68 18340767040593891570 7226269 152 18408886260958137198 > 443.98 14.55 5.15 1.2 29.55 0.01 -0.13 -0.2 -4.43 -6.76 0.55 0.38 -0.51 -0.07 > 836.791 > 273.6 > 2 5 10 $$$$