10731357 -OEChem-05112408513D 38 40 0 0 0 0 0 0 0999 V2000 -4.7160 -1.6848 -0.1142 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6485 0.7465 -2.0820 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0027 0.0499 -0.3217 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0661 1.9176 0.4698 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1625 0.7814 -0.2761 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9774 0.7288 0.4024 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4154 1.8856 0.8984 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9097 2.9840 0.7754 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2382 -1.1670 -0.9615 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3899 0.3963 -0.9099 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2710 0.1358 0.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5017 -1.0397 -0.1361 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4577 -1.7252 -0.8865 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9123 4.1022 -0.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4389 -0.4403 -0.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2043 -0.8522 1.0576 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5751 -0.7488 -0.9292 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1765 -1.6289 1.6879 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5472 -1.5256 -0.2988 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3479 -1.9657 1.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6667 -0.9498 0.6346 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9241 2.6248 1.5027 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6818 3.4221 1.7551 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9214 2.5695 0.8570 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4241 -1.6305 -1.5055 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0019 0.6936 1.0524 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6784 -2.6693 -1.3705 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1765 3.7140 -1.2623 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6412 4.8722 -0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0732 4.5741 -0.3474 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3052 -0.6093 1.6125 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7534 -0.4190 -1.9473 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0216 -1.9720 2.7067 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4595 -1.7881 -0.8266 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1048 -2.5705 1.5004 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3949 -0.8709 1.6940 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6015 -1.5214 0.6072 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8964 0.0218 0.1811 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 21 1 0 0 0 0 2 10 2 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 10 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 22 1 0 0 0 0 8 14 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 13 2 0 0 0 0 9 25 1 0 0 0 0 10 15 1 0 0 0 0 11 12 2 0 0 0 0 11 26 1 0 0 0 0 12 13 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 31 1 0 0 0 0 17 19 2 0 0 0 0 17 32 1 0 0 0 0 18 20 2 0 0 0 0 18 33 1 0 0 0 0 19 20 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 M END > 10731357 > 0.6 > 1 2 > 29 1 -0.36 10 0.57 11 -0.11 12 0.08 13 -0.15 15 0.09 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.28 22 0.15 25 0.15 26 0.15 27 0.15 3 0.33 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 4 -0.18 5 -0.24 6 -0.2 7 -0.15 8 0.18 9 -0.18 > 4 > 7 1 1 acceptor 1 14 hydrophobe 1 2 acceptor 1 3 cation 5 3 4 5 6 7 rings 6 15 16 17 18 19 20 rings 6 3 6 9 11 12 13 rings > 21 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00A3BF5D00000001 > 62.2445 > 35.621 > 10369192 42 16987132012504382376 11265709 11 18412263925996809272 11578080 2 18042384911974256692 11582403 64 15144345163436438500 12236239 1 18188216411914805598 12403259 327 15267340746975898463 12553582 1 18413099559203161734 12633257 1 16630231576350289482 12644460 14 18198073679681430929 12714826 92 18188481385368455549 12788726 201 18336558105222957794 12824470 246 17968651610506522314 13004483 165 18338785724460339848 13009979 54 18117273654201465986 13052359 8 17976533914988083317 13140716 1 18271807869837967609 13540713 5 17772189971529579119 14022347 108 18270984386941231775 14178342 30 17773332144713948465 14420673 8 17334779682914528726 14787075 74 18335424629695658628 15042514 8 18196657285002474465 15375462 189 18408324405952038978 15475509 35 17969513778442868755 17349148 13 17632293501984073821 1813 80 18412826880229354134 18222031 100 18131345319492199687 200 152 17749392524975954226 20291156 8 18408601440059309042 20369508 70 18338233868586850535 20600515 1 17987244326246989856 20832881 197 18260828190099339739 21033648 29 16916495952891935059 21250096 35 18408036290903323099 21421861 104 18339640173749591729 21650355 55 18269830913644937944 22112679 90 18339378365591652860 2255824 54 18194405712806355189 2297311 6 18130235852663078998 23366157 5 18192429903491575717 23419403 2 17844214442104993809 23559900 14 17631749269002373541 25147074 1 17772748518983136599 314173 41 18410859888245212427 3411729 13 17773311447003331504 394222 165 17697600244371505705 4409770 3 17901661571140916005 465052 167 18338527434239981891 4990 188 14995998869927706455 5104073 3 17986968534471711963 5902787 121 18342740744968280261 7364860 26 18127412465089193684 7970288 3 18411135827099470395 81228 2 17986402083043790233 8863177 126 17970924477747335475 90316 7 18268430131451898432 9841814 1 18342184413607084329 > 415.45 8.73 3.24 1.31 4.46 4.06 0.09 -8.54 -1.62 -0.87 -0.34 -0.91 -0.2 -1.02 > 911.451 > 227.2 > 2 5 10 $$$$