67554784 -OEChem-04262414443D 53 56 0 1 0 0 0 0 0999 V2000 -1.7737 -0.2419 2.7891 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5067 4.5433 0.4149 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.9552 -0.6675 1.2368 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0623 -2.0488 -1.6686 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8162 0.6554 -0.3020 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4796 4.0170 -0.2803 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6771 -3.0909 -0.3548 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8813 -0.2337 -0.9345 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5610 -1.3176 0.0370 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3978 3.0521 -0.1012 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2261 3.4035 -1.0245 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9042 1.6365 -0.3914 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1224 2.3539 -0.9092 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6566 0.9440 -1.1595 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9699 -0.4527 0.5285 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8777 -1.4460 0.5609 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6283 -3.2495 0.2766 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9557 -3.5418 -0.4439 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9777 -2.4421 -0.3356 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7686 -1.3880 1.4933 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7204 -2.2198 1.3675 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3869 -2.7181 -0.6913 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8353 -2.7259 -1.1383 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4550 -1.4443 -0.6615 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6695 0.7388 -0.3747 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7111 0.0370 0.2257 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5639 2.1298 -0.3428 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7162 0.7489 0.9021 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5729 2.8222 0.3348 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6307 2.1460 0.9469 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0531 3.1009 0.9397 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8196 4.3893 -0.7681 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5648 3.4575 -2.0676 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3133 1.5652 -1.4076 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7138 1.3766 0.2995 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3199 2.5778 -1.6207 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6857 2.4015 0.0964 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9932 0.8441 -2.1982 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8527 0.2208 -1.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1488 4.9518 -0.0447 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2376 3.8077 0.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2660 -4.1939 0.7023 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4062 -4.4421 -0.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7891 -3.7740 -1.5028 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8238 -2.4943 -1.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1087 -2.1668 2.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8370 -3.6286 0.4922 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5519 -2.6377 -2.1929 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5592 -3.5423 -1.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0276 -0.0803 -1.4547 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7360 2.6410 -0.8226 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5421 0.2326 1.3808 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4081 2.6985 1.4704 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 29 1 0 0 0 0 3 15 2 0 0 0 0 4 22 2 0 0 0 0 5 12 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 10 1 0 0 0 0 6 40 1 0 0 0 0 6 41 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 7 47 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 8 50 1 0 0 0 0 9 24 2 0 0 0 0 9 26 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 14 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 16 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 17 42 1 0 0 0 0 18 19 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 20 21 2 0 0 0 0 21 46 1 0 0 0 0 23 24 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 27 29 2 0 0 0 0 27 51 1 0 0 0 0 28 30 2 0 0 0 0 28 52 1 0 0 0 0 29 30 1 0 0 0 0 30 53 1 0 0 0 0 M END > 67554784 > 1.4 > 1 65 27 16 117 17 10 97 72 129 136 22 78 31 52 86 4 100 81 23 29 84 131 34 39 132 38 125 37 49 110 91 87 2 24 139 60 130 68 114 112 123 80 40 127 111 83 46 7 63 103 104 109 47 20 126 28 44 15 118 108 30 53 41 116 133 124 12 69 90 122 6 144 9 93 107 61 18 3 54 113 89 95 26 43 138 105 50 64 55 92 66 14 25 143 145 119 147 115 62 76 99 128 56 35 32 98 77 8 33 67 71 82 94 146 142 70 36 13 137 135 134 140 121 79 101 5 51 106 45 102 141 75 48 57 59 120 58 42 19 96 21 88 74 73 85 11 > 37 1 -0.14 10 0.27 12 0.3 14 0.3 15 0.62 16 0.01 17 0.2 18 0.14 19 -0.29 2 -0.18 20 0.14 21 -0.29 22 0.57 23 0.48 24 0.01 25 -0.15 26 0.23 27 -0.15 28 -0.15 29 0.18 3 -0.57 30 -0.15 4 -0.57 40 0.36 41 0.36 45 0.15 46 0.15 47 0.37 5 -0.66 50 0.27 51 0.15 52 0.15 53 0.15 6 -0.99 7 -0.73 8 0.03 9 -0.57 > 7.6 > 11 1 3 acceptor 1 4 acceptor 1 6 cation 1 6 donor 1 7 donor 1 8 donor 3 8 9 24 cation 5 8 9 24 25 26 rings 6 16 17 18 19 20 21 rings 6 25 26 27 28 29 30 rings 6 5 10 11 12 13 14 rings > 30 > 0 > 2 > 0 > 0 > 0 > 1 > 4 > 0406CDE000000001 > 43.7361 > 55.929 > 10439779 11 17904193737844969666 10673678 19 18127132970888459049 10816530 23 18339354275310429208 10864689 126 18122065295483345860 11621639 148 18265341797623469939 12107183 9 18263064558328067938 12633257 1 15791734135089325826 12925494 130 17976542711424237197 13402501 40 18409449189172834700 14251764 38 18409445903733778468 14289585 56 15248523318831652969 14468879 13 18334020492521043347 14739800 52 17969215638760719843 14904385 31 18338228379835684044 14950920 106 17170103988191254330 15320467 1 17978507868924846900 15840311 113 17842872987286387291 16067690 210 17897150532582378712 18393751 57 18335429018941628835 19246450 95 18267280133454197594 20715895 44 18268707221272001898 20764821 26 18194680599519836468 21033648 144 18271817851500147342 21033648 29 18261123928240849542 21049683 118 17097218221479702041 21223535 225 17271462200972286464 21315764 268 18408602548087044390 21388113 180 18411699898286496276 21475661 188 18337108965017845438 22864921 10 18119811572052391316 24941158 1 17416988152840026902 2838139 119 18339636750739907815 325973 47 18412264995724013880 3298306 158 18342171154985077752 376196 1 18340206289025870631 437795 96 17909256220023966280 4573279 150 11670355648261894941 469060 322 17689453988502153970 5047190 48 18192717971396255260 5081480 168 17343814528820032942 508180 173 17977403637365187978 508706 21 18410854408188514534 5951187 136 17698167244774466981 6036956 94 17973442397539109213 653340 110 18194958763282314892 6608658 132 17478609466043862326 9981440 41 18187367601944683099 > 584.48 13.32 5.88 1.49 9.03 2.96 0.77 13.01 1.62 -1.57 -1.21 -0.7 -0.4 2.51 > 1240.896 > 327 > 2 5 10 $$$$