45836859 -OEChem-04192400253D 45 48 0 1 0 0 0 0 0999 V2000 5.4479 -1.1409 -1.2684 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7429 -0.9724 1.9514 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1526 -0.4433 0.3519 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2366 -1.2918 1.3862 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6181 -0.4614 -0.5805 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0324 -0.3021 1.2826 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0805 1.1296 1.8948 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2560 -0.6686 0.6656 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2601 2.2052 0.8909 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3024 -1.5007 0.5491 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8918 -0.9738 -0.6722 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4177 -0.7697 0.7846 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7491 2.7913 0.1271 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5841 2.6125 0.7278 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5524 -2.0875 0.7495 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4500 -0.8484 -0.2808 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7674 -1.0268 -1.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4111 -2.1317 -0.3539 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0275 -1.6113 -1.5921 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7768 -1.1554 -0.0868 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4344 3.7849 -0.8001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8989 3.6061 -0.1993 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2960 -0.6316 -1.6709 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8896 4.1923 -0.9631 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5398 -0.8214 -2.2273 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5759 -1.4832 1.1041 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2288 -0.9997 2.1084 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6303 1.1888 2.7302 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0677 1.3327 2.3297 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9718 -0.2586 -0.6294 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1888 -1.5518 2.3625 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7853 2.4863 0.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3806 2.1681 1.3187 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8478 -2.4906 1.7115 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4787 -0.6250 -2.7360 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3957 -2.5797 -0.2446 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7169 -1.6602 -2.4311 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2203 4.2416 -1.3944 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9297 3.9236 -0.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4033 -0.3691 -2.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1347 4.9660 -1.6848 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9236 -0.7688 -3.2356 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5596 -0.6553 1.8196 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6211 -1.6784 0.8434 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1831 -2.3770 1.5986 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 25 1 0 0 0 0 2 12 2 0 0 0 0 3 6 1 0 0 0 0 3 12 1 0 0 0 0 3 30 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 4 31 1 0 0 0 0 5 8 2 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 8 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 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 15 2 0 0 0 0 11 17 2 0 0 0 0 12 16 1 0 0 0 0 13 21 1 0 0 0 0 13 32 1 0 0 0 0 14 22 2 0 0 0 0 14 33 1 0 0 0 0 15 18 1 0 0 0 0 15 34 1 0 0 0 0 16 20 2 0 0 0 0 16 23 1 0 0 0 0 17 19 1 0 0 0 0 17 35 1 0 0 0 0 18 19 2 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 26 1 0 0 0 0 21 24 2 0 0 0 0 21 38 1 0 0 0 0 22 24 1 0 0 0 0 22 39 1 0 0 0 0 23 25 2 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 M END > 45836859 > 0.8 > 1 80 21 97 7 91 68 23 90 36 82 55 76 56 59 52 77 93 62 65 84 83 33 42 6 64 70 96 41 66 11 40 95 50 71 39 61 44 24 4 94 43 88 14 73 92 12 17 79 13 57 86 5 54 49 38 85 58 22 3 35 67 51 47 45 46 9 28 60 89 25 31 37 32 81 75 48 34 29 69 74 87 2 27 72 53 78 10 18 16 15 19 30 8 26 20 63 > 39 1 -0.28 10 -0.15 11 0.23 12 0.72 13 -0.15 14 -0.15 15 -0.15 16 -0.09 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.04 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.01 26 0.18 3 -0.73 30 0.37 31 0.27 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 0.03 40 0.15 41 0.15 42 0.15 5 -0.57 6 0.48 7 0.14 8 0.01 9 -0.14 > 6 > 9 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 3 4 5 8 cation 5 1 16 20 23 25 rings 5 4 5 8 10 11 rings 6 10 11 15 17 18 19 rings 6 9 13 14 21 22 24 rings > 26 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 02BB6A3B00000001 > 43.3828 > 45.779 > 10254770 206 16173974567777241898 10764073 3 14186803271238059571 10815517 723 18200038335774017841 11045515 52 18408325501179248997 11070050 100 8285933431271925773 11101153 10 18336837472315478476 12160290 23 18125150537995689801 12553582 1 18408888446985760315 12788726 201 18188768345029147635 13149001 5 18118128205978809666 133893 2 18051434038540946225 13681431 1 18267300026708685049 13757389 114 17982193135321769620 13899415 180 18341320189009586911 13911987 19 18115325482610755182 14251757 5 18261106319233327157 14508225 48 18409445894848652572 14556957 393 18116741602163463236 14840074 17 17986952058544647196 16992727 255 17824247212592779565 17357779 13 18130209506769189205 17539 30 18339357453332708469 17686467 74 18341332275907277458 1813 80 18272657873719100407 19026451 147 18263367039730788486 21304303 282 17756686569024032973 2132832 1 18113337488652396956 21641784 216 18334586706807754836 21703447 108 18337939131278924082 22620623 9 18200031729085154849 23175994 123 18335702788704318347 23419403 2 17559933511762302376 23536364 44 18261098648342517893 23559900 14 18193828478625430139 255183 451 18196941187311428087 26353 1 18411418444536553253 3027735 51 18268716012891176139 3388396 114 17971500578790442780 340366 18 18128807733019291351 4280585 95 18409438206951729280 437795 70 18127385927372554605 46194498 28 18046614879429539591 469060 322 18339657654271527250 5081480 168 18335698399411318061 5969126 39 18412257325175316364 6438754 60 18262243321044956820 6786 2 17120880694829911193 7164475 11 18263366898002440962 7471813 234 18335702767171239036 > 508.39 10.9 4.28 1.86 4.8 7.21 -0.29 -13.07 -3.79 -2.71 -0.78 0.84 -0.48 -0.2 > 1121.045 > 274.6 > 2 5 10 $$$$