5702040 -OEChem-03282404443D 45 48 0 1 0 0 0 0 0999 V2000 4.1750 -1.0647 0.5174 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2113 1.7384 0.6339 N 0 0 1 0 0 0 0 0 0 0 0 0 -0.7700 -0.7805 0.2221 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7628 -0.2104 -0.8313 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7717 1.3280 -0.7146 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1821 -0.2877 1.6375 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8065 -2.3335 0.1552 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1761 -0.8101 -0.7263 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6398 -0.2228 -0.0677 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3902 1.8485 -1.1689 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3663 1.2345 1.7179 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2109 -2.9394 0.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1351 -2.3284 -0.8416 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7935 1.0298 -0.7048 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7990 -0.9033 0.3488 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4319 3.1758 0.7581 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0804 1.5404 -0.9462 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0712 -0.3806 0.1084 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2125 0.8382 -0.5431 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4437 -0.4722 0.2445 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3951 -0.4719 -1.8365 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5135 1.7145 -1.4271 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4373 -0.5939 2.3837 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1240 -0.7558 1.9465 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2320 -2.7715 0.9802 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3222 -2.6672 -0.7730 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8055 -0.4082 -1.5296 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6617 -0.5316 0.2157 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2515 2.8953 -0.8781 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3736 1.8322 -2.2678 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8353 1.4617 2.6838 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3908 1.7355 1.7286 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6440 -2.8076 1.1991 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1428 -4.0212 0.0366 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7929 -2.6110 -1.8448 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1456 -2.7358 -0.7241 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7287 -1.8495 0.8778 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5015 3.7521 0.7335 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9392 3.4001 1.7033 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0881 3.5408 -0.0396 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2018 2.4968 -1.4500 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1677 1.3013 -0.7643 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2082 -1.1496 0.6391 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5630 0.4830 0.7672 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6225 -0.3815 -0.8322 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 20 1 0 0 0 0 2 5 1 0 0 0 0 2 11 1 0 0 0 0 2 16 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 21 1 0 0 0 0 5 10 1 0 0 0 0 5 22 1 0 0 0 0 6 11 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 12 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 13 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 10 14 1 0 0 0 0 10 29 1 0 0 0 0 10 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 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 17 1 0 0 0 0 15 18 2 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 19 2 0 0 0 0 17 41 1 0 0 0 0 18 19 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 M END > 5702040 > 0.6 > 1 2 > 17 1 -0.36 10 0.14 11 0.27 14 -0.14 15 -0.15 16 0.27 17 -0.15 18 0.08 19 -0.15 2 -0.81 20 0.28 3 0.14 37 0.15 41 0.15 42 0.15 5 0.27 9 -0.14 > 2.6 > 6 1 1 acceptor 1 2 cation 6 2 3 4 5 6 11 rings 6 3 4 5 9 10 14 rings 6 3 4 7 8 12 13 rings 6 9 14 15 17 18 19 rings > 20 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 0057019800000001 > 66.2263 > 32.047 > 10493431 412 18195810665381289361 10863032 1 18192428799784681413 10948715 1 17911239416919481281 11315181 36 18408035218126460472 11578080 2 18056745744913334289 12423570 1 17109567811201600297 12788726 201 18270414879042091493 13004483 165 18268986660334123655 13024252 1 15140965032552865017 13134695 92 17839453733308792663 13140716 1 18265338493691000867 13296909 8 18131068212597429680 13583140 156 16773784863077324586 13955234 65 16899901385104194347 14142880 1 18336545997847534113 14178342 30 18411131399462117170 14617773 55 18338808917146763509 14790565 3 17187297768758416916 14817 1 8595378648211542913 15001771 113 18192716863199058421 15099037 8 18337110171866297060 15309172 13 18190464848473692304 15420108 30 17762611790115537657 15906896 17 18272939289056678085 16945 1 18341615931951946621 18186145 218 16516228769116678671 19591789 44 17401774025320056790 200 152 18338793532542436222 20510252 161 18343580771751661514 20600515 1 16987168338335821675 20775438 99 16541257167296990791 21267235 1 18261114126951510726 21339142 149 17988637458912675841 21452121 199 17979336883406195611 21501502 16 18335145314728730540 21524375 3 18117848698424076953 21731228 192 18122638162389581281 22112679 90 17695663957508651449 23402539 116 18340758308466241991 23419403 2 17629454627217256761 23526113 38 17463120593934832683 23557571 272 18060420205530449984 23559900 14 18268418196064687472 23728640 28 18337959995311883401 25147074 1 18187376453988116532 2748010 2 17107620558586184972 312423 11 18188225294070450838 394222 165 16088673970678742060 427121 178 16696727759518622483 4340502 62 17986403179020125801 5706482 22 18341055095064529713 6992083 37 18260836964327297508 7364860 26 17331961033089205023 81228 2 18408891762541951539 9709674 26 18341896277558532750 > 400.74 6.56 2.97 1.25 9.55 0.25 0.29 -2.22 -0.03 -3.12 0.18 -0.57 0.41 -1.15 > 867.519 > 217.4 > 2 5 10 $$$$