16194431 -OEChem-04262413213D 40 43 0 0 0 0 0 0 0999 V2000 -2.5571 3.7509 -0.9744 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.4405 0.8771 -0.6149 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2773 1.0194 -3.3057 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5566 -1.2091 0.3033 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2797 -0.4158 -0.0836 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1287 -0.7798 0.9404 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1997 0.9498 -2.0593 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4414 -1.7317 0.6731 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8194 -1.6843 -0.7497 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2230 -0.3780 -1.3687 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0419 -0.7591 -1.5895 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9832 -0.9047 -0.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6737 0.1246 0.7105 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7881 0.4617 -1.0185 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9841 -3.0509 -0.7973 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1899 -2.2516 0.9280 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2670 -0.1794 0.7761 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8510 -3.4099 0.2642 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8894 0.5878 -2.3324 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4294 -0.3366 1.6946 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5699 1.1529 -0.2264 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8952 0.4252 2.0545 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4001 0.7229 2.7780 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6874 2.4819 0.1809 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0126 1.7540 2.4617 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9086 2.7824 1.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5509 -0.4446 -2.4985 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5322 -3.7193 -1.5174 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8500 -2.1153 1.7745 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1966 -4.4031 0.5139 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3814 -1.3312 2.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3680 -0.2780 1.1332 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5366 0.9883 -1.2950 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9573 -0.3446 2.8187 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4788 1.7290 2.3532 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2340 0.5810 3.4724 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4672 0.6765 3.3499 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1790 1.9888 3.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0006 3.8133 1.8571 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1301 -1.9540 1.4004 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 14 1 0 0 0 0 2 17 1 0 0 0 0 3 19 2 0 0 0 0 4 9 1 0 0 0 0 4 13 1 0 0 0 0 4 16 1 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 5 14 1 0 0 0 0 6 17 2 0 0 0 0 7 14 2 0 0 0 0 7 19 1 0 0 0 0 8 12 2 0 0 0 0 8 40 1 0 0 0 0 9 11 1 0 0 0 0 9 15 2 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 10 19 1 0 0 0 0 11 27 1 0 0 0 0 13 21 2 0 0 0 0 13 22 1 0 0 0 0 15 18 1 0 0 0 0 15 28 1 0 0 0 0 16 18 2 0 0 0 0 16 29 1 0 0 0 0 17 20 1 0 0 0 0 18 30 1 0 0 0 0 20 23 1 0 0 0 0 20 31 1 0 0 0 0 20 32 1 0 0 0 0 21 24 1 0 0 0 0 21 33 1 0 0 0 0 22 25 2 0 0 0 0 22 34 1 0 0 0 0 23 35 1 0 0 0 0 23 36 1 0 0 0 0 23 37 1 0 0 0 0 24 26 2 0 0 0 0 25 26 1 0 0 0 0 25 38 1 0 0 0 0 26 39 1 0 0 0 0 M END > 16194431 > 0.6 > 7 35 28 12 32 11 5 13 33 31 34 17 37 22 9 27 2 36 21 3 25 24 4 10 8 6 38 1 19 16 26 30 14 20 15 23 18 29 > 34 1 -0.18 10 0.03 11 -0.11 12 0.49 13 -0.02 14 0.64 15 -0.15 16 -0.3 17 0.53 18 -0.15 19 0.77 2 -0.28 20 0.06 21 -0.15 22 -0.15 24 0.18 25 -0.15 26 -0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 33 0.15 34 0.15 38 0.15 39 0.15 4 0.33 40 0.4 5 -0.06 6 -0.49 7 -0.66 8 -0.85 9 -0.2 > 3.2 > 11 1 23 hydrophobe 1 3 acceptor 1 4 cation 1 6 acceptor 1 7 donor 1 8 donor 3 5 8 12 cation 5 2 5 6 14 17 rings 5 4 9 15 16 18 rings 6 13 21 22 24 25 26 rings 6 5 7 10 12 14 19 rings > 26 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 00F71B7F00000007 > 85.0439 > 55.914 > 10074138 170 18410582807800729379 10165383 225 16975963005210416485 10369192 42 15193322857587902976 10928967 22 16950280681487025618 10930396 42 17984956414537768883 11273773 118 17131545159525600352 11578080 2 17756971665338448701 11582403 64 17414133738554529965 11595378 159 18268432511106139656 11725454 13 17203040773243645086 12422481 6 18043242436955132378 12596599 1 18113901571971152254 12633257 1 18411146826573454032 12788726 201 18049187719211155167 12892183 10 18272080639432660746 12930653 34 18202561783040884670 13004483 165 18264489666872746059 13009979 54 18042692869518476882 13103583 49 16444204001661766520 13544653 18 16081359778949153438 13583140 156 17703781531835190890 13965767 371 17830185610121468105 13994607 96 17560504175345033528 14178342 30 18334857203864419758 14468879 13 16701744847828797433 15295992 7 17129608759569484839 19315092 285 17537687239263398842 20600515 1 17700704119069475999 21033648 29 18194405476726039732 21304303 282 18197197201853182165 21591340 35 16762846706039212192 21731228 192 18194132806758586457 22956985 138 16683137065128077114 23557571 272 17845396451305659991 238918 7 16739451327978322293 3117164 225 18194107531166616218 376196 1 17272283540100086321 469060 322 18194702551313899931 4938544 92 18336814322088058648 57527585 21 16415478246636752249 633830 44 12966587390620369228 7288768 16 17631186186179422465 81228 2 18055382299398103559 9981440 41 17274528833027625598 > 510.01 9.1 3.5 2.66 14.17 0.19 -0.42 2.2 6.66 -6.2 0.15 1.38 1.27 -0.28 > 1103.422 > 283.2 > 2 5 10 $$$$