63762 -OEChem-04182405593D 47 50 0 0 0 0 0 0 0999 V2000 -3.2914 -0.9615 -0.7073 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2000 0.4939 0.7704 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6684 0.9997 -0.6473 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1220 -0.7378 0.1833 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3326 1.4333 0.7523 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4969 0.0978 1.3331 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2529 0.4811 -0.6965 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6160 1.0105 0.8198 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3711 1.3948 -1.2097 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1341 -0.3784 1.2592 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1669 0.1478 0.6879 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7335 1.8736 -1.1351 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3888 -0.2759 -0.2325 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5493 1.9792 0.3314 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5965 1.1842 -0.1341 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8529 -2.1402 0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8114 1.7598 -0.5251 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7310 3.3653 0.4031 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2842 -2.5971 -1.1617 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1652 -3.0227 1.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9794 3.1416 -0.4481 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9397 3.9445 0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0235 -3.9582 -1.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9045 -4.3837 0.8889 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3336 -4.8516 -0.2947 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4645 0.1733 2.4267 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7300 -0.9466 1.0845 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4183 -0.5397 -1.0685 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3256 0.8395 -1.1553 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4629 2.0302 1.1987 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5684 0.6505 1.2273 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4046 1.3181 -2.3033 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1375 2.4392 -0.9620 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3286 -1.4226 1.0062 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0561 -0.3054 2.3509 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5794 2.9186 -0.8429 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7983 1.8273 -2.2279 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7054 1.5474 -0.7488 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6335 1.1520 -0.8926 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9294 4.0038 0.7670 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0386 -1.9081 -1.9652 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6096 -2.6667 1.9728 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9204 3.5920 -0.7505 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0698 5.0210 0.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4214 -4.3223 -2.2415 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1457 -5.0793 1.6874 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1303 -5.9113 -0.4178 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 10 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 12 1 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 4 16 1 0 0 0 0 5 11 2 0 0 0 0 5 14 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 15 1 0 0 0 0 14 15 1 0 0 0 0 14 18 2 0 0 0 0 15 17 2 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 17 39 1 0 0 0 0 18 22 1 0 0 0 0 18 40 1 0 0 0 0 19 23 1 0 0 0 0 19 41 1 0 0 0 0 20 24 2 0 0 0 0 20 42 1 0 0 0 0 21 22 2 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 23 25 2 0 0 0 0 23 45 1 0 0 0 0 24 25 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 M END > 63762 > 0.8 > 1 4 3 2 > 34 1 -0.57 10 0.33 11 0.45 12 0.27 13 0.54 14 0.18 15 0.09 16 0.12 17 -0.15 18 -0.15 19 -0.15 2 -0.81 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 3 -0.81 39 0.15 4 -0.24 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.63 6 0.27 7 0.27 8 0.27 9 0.27 > 4.2 > 7 1 1 acceptor 1 2 cation 1 3 cation 6 14 15 17 18 21 22 rings 6 16 19 20 23 24 25 rings 6 2 3 6 7 8 9 rings 6 4 5 11 13 14 15 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0000F91200000001 > 94.9701 > 35.553 > 10411042 1 17689435314221506450 107951 10 18341902865584320742 11049842 53 18267295444600949394 11370993 70 18340488859513946196 11477941 20 17763200424527797404 12160290 23 18129941303125560778 12173636 292 18339350894701317836 12553582 1 17761489596961131058 12714826 92 17984433103027406218 12788726 201 18117273864190620426 13140716 1 17977942715430825515 13149001 5 17618188017503595271 13257819 37 18409737261266525407 133893 2 17623581838959641369 13540713 5 17482536509567943601 138480 1 17329709816884500843 14114211 68 18197230139414971665 14251757 5 18339647866273265380 14790565 3 18339088180943888713 15163728 17 18338245842576253692 15439362 3 17905609895852552268 15463212 79 18335412487337705920 15475509 35 12100985922341395661 16752209 62 18340190968871348289 16988056 13 16894256998691191628 1813 80 17477494573937965730 18785283 64 17903639583736585723 20101258 96 17832152992842236242 20511986 3 17823117052236815904 20775438 99 16760245764518843103 23366157 5 17759802546622734699 23557571 272 18056751259883327520 23559900 14 17839448995358296306 23576562 1 17257928196635810549 23598288 3 18187646963623209346 283562 15 18413669119701692561 3091708 16 9340742145840790699 4017518 198 17985253094422127278 4409770 3 18337957912300509759 458136 41 18125165935495845169 474 4 18118683206242885433 531348 171 18337123349691020700 6138700 20 17692811493914313330 7364860 26 17695052302446751963 9981440 41 18336825286701488537 > 488.69 7.89 6.26 1.24 9.02 7.34 0.01 -11.1 1.8 -3.9 0.64 0.89 0.36 -0.36 > 1062.527 > 265.7 > 2 5 10 $$$$