51924942 -OEChem-04232422263D 41 43 0 1 0 0 0 0 0999 V2000 6.7068 -1.5860 1.3377 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.5245 -1.9012 -1.7612 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9989 0.2155 -1.9972 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5625 1.2195 0.0464 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5211 0.1509 -1.0626 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1525 0.2191 1.1282 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7374 1.7541 -0.3055 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9973 3.1065 0.4129 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8012 0.7053 -0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1073 4.1302 0.1197 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3477 3.7071 -0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3952 -0.7534 -0.5160 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1457 -0.6923 0.8523 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3263 0.4865 -0.8449 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3536 -1.5937 -1.0837 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8870 -1.5113 1.7207 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6237 -0.0140 -0.3223 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0819 -2.4019 -0.2046 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8544 -2.3631 1.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1653 -1.2018 -0.8136 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3000 0.7060 0.6628 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3831 -1.6698 -0.3197 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5175 0.2378 1.1569 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0591 -0.9500 0.6656 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7225 1.9525 -1.3866 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0206 2.9393 1.4982 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0781 3.7876 0.4918 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1086 5.0860 0.6093 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2006 4.3146 -0.9559 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1809 3.0597 0.2872 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5073 4.6760 0.4822 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3961 3.8607 -1.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8486 1.3023 1.0168 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4287 0.3666 -2.0464 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5284 -1.6220 -2.1532 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7177 -1.4884 2.7925 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8395 -3.0729 -0.6021 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4366 -3.0032 1.8309 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9235 1.6486 1.0498 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7909 -2.5973 -0.7131 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0346 0.8132 1.9206 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 20 1 0 0 0 0 3 14 2 0 0 0 0 4 7 1 0 0 0 0 4 14 1 0 0 0 0 4 33 1 0 0 0 0 5 9 1 0 0 0 0 5 12 1 0 0 0 0 5 34 1 0 0 0 0 6 9 2 0 0 0 0 6 13 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 25 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 13 1 0 0 0 0 12 15 2 0 0 0 0 13 16 2 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 15 35 1 0 0 0 0 16 19 1 0 0 0 0 16 36 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 18 19 2 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 20 22 1 0 0 0 0 21 23 2 0 0 0 0 21 39 1 0 0 0 0 22 24 2 0 0 0 0 22 40 1 0 0 0 0 23 24 1 0 0 0 0 23 41 1 0 0 0 0 M END > 51924942 > 0.8 > 2 20 22 25 14 15 11 24 5 6 8 16 18 23 9 21 7 10 17 13 3 12 19 1 4 > 30 1 -0.11 12 -0.15 13 0.23 14 0.54 15 -0.15 16 -0.15 17 0.09 18 -0.15 19 -0.15 2 -0.19 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 0.11 3 -0.57 33 0.37 34 0.27 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.73 40 0.15 41 0.15 5 0.03 6 -0.57 7 0.48 9 0.01 > 5 > 9 1 1 hydrophobe 1 3 acceptor 1 4 donor 1 5 donor 3 5 6 9 cation 3 8 10 11 hydrophobe 5 5 6 9 12 13 rings 6 12 13 15 16 18 19 rings 6 17 20 21 22 23 24 rings > 24 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 03184FCE00000002 > 46.1681 > 45.778 > 11370993 144 17201650947596430688 11796584 16 17531515585880901555 12035758 1 18198923430920058665 12166972 35 17530965817066164350 12363563 72 18335711571548272891 12553582 1 18270134524898591975 12633257 1 16988559151677632474 12760667 363 18260827103256550195 12788726 201 18335154097773021442 12892183 10 16773530901186429771 13083527 12 18340768255515904516 13544653 18 18335983150756952685 13583140 156 17845076390938925764 13782708 43 17678746867942654987 13944108 23 9653094698994660011 14178342 30 18118129073962447638 14251751 18 17604430828990358547 14341114 328 16271930466573961858 14844126 61 18338509747068304443 14848178 5 18040150729910385394 14866123 147 18335984160876140417 15183329 4 13695858221228036698 15188451 53 18187352217456075026 17349148 13 17749115469710547306 1813 80 18199764672814628541 18927931 339 18412544275855735846 193927 3 18187091666974487234 20832881 197 18261396697972472619 21304303 282 17756686560761535973 21344244 78 17487918885172724675 21796203 349 18050036511843264490 22122407 14 15841260454919527408 22393880 68 10665528305244565568 23557571 272 18341327778064162160 23559900 14 17459746119976901991 255183 313 18122918529819299913 314173 85 18341620317055481507 3380486 145 17632569427494338037 3421961 26 18195530517971336513 4073 2 18267582395829702250 463206 1 18188492505224356379 5104073 3 18271517590821196680 5309563 4 18411139173120970035 57527585 103 16445066048647308651 5924683 9 18339075986808392760 59755656 520 17900810557778399125 613672 6 18412263947757067351 7970288 3 18336546109295813651 9709674 26 17984701117312672428 > 471.76 12.87 3.83 1.45 10.78 4.63 -0.13 -13.51 4.15 -3.55 0.52 0.07 -0.69 0.35 > 1006.365 > 268.1 > 2 5 10 $$$$