6904877 -OEChem-03292408283D 29 30 0 0 0 0 0 0 0999 V2000 -3.5212 -0.5572 -0.3947 S 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 0.6874 -0.7537 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0166 -0.7646 0.2615 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9153 1.4992 0.1849 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2523 -0.4546 0.6229 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4836 -2.0654 0.0431 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9803 0.2177 0.0738 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7800 -2.1352 -0.3092 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5974 -3.2568 0.1946 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1631 2.1953 -0.1004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4626 0.0941 -0.2011 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0421 -0.2542 -0.3813 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9528 3.6840 0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0895 0.2411 1.0476 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2791 0.3007 -1.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4187 0.5685 0.8950 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3288 -3.0419 -0.5216 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1839 -3.3006 1.2074 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2318 -3.2128 -0.5187 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1404 -4.1909 0.0164 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4841 2.0506 -1.1394 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9628 1.9074 0.5933 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6861 -0.3341 -1.4263 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8763 4.2332 -0.1234 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6422 3.9110 1.1104 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1729 4.0559 -0.5879 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6211 0.1206 2.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0462 0.2493 -2.3227 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1487 0.7434 1.6728 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 7 2 0 0 0 0 4 10 1 0 0 0 0 5 12 2 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 10 13 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 15 2 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 14 16 2 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 M END > 6904877 > 0.6 > 2 6 13 8 11 9 7 3 10 4 5 12 1 > 20 1 -0.24 10 0.25 11 -0.09 12 0.48 14 -0.15 15 -0.11 16 -0.11 17 0.15 2 -0.08 23 0.06 27 0.15 28 0.15 29 0.15 3 -0.11 4 -0.7 5 -0.49 6 -0.04 7 0.64 8 -0.05 9 0.14 > 3 > 4 1 5 acceptor 3 3 4 7 cation 5 1 3 6 7 8 rings 5 2 11 14 15 16 rings > 16 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 00695C2D00000002 > 39.2136 > 20.297 > 11833330 49 18265608965224840345 12107183 9 17974558110194157242 12173636 292 18411132515794658247 12236239 1 17676480683285767450 12390115 104 18128551383559037969 12500047 106 18413108342869776110 12788726 201 18189335830347026123 13140716 1 18047757284526708243 14123255 52 18194401091711954665 14142880 1 18186798046373673877 14739800 52 18192701475112887936 15042514 8 18264212589811334059 15961568 22 17979064213603870792 16752209 62 18410564111101083931 17134986 127 17977668602392167301 1741750 31 18339923701704695889 17834072 32 18337676312717500148 18186145 218 17846223224104815272 18785283 64 17759532062514787851 20279233 1 17774729774364484974 20510252 161 18343022194359894737 20645477 56 18342747307583551496 20645477 70 16630256840048823918 20671657 1 17762902065653901615 21065201 7 18342739637441945226 212916 134 18268694053023624344 21426921 1 18411140276663301342 21524375 3 18116993291336090801 22182937 141 18201444640524840809 2306618 200 18201448003394030179 23366157 5 17899415286033583691 23402539 116 18341040930352318383 23557571 272 18273221919379929028 23558518 356 18261675874530445123 23559900 14 18129946676989250510 23598291 2 17967806125009716122 3071541 12 17762902057058926063 3268164 11 18272362096648994021 474 4 16735523155521640196 559249 180 18338796707325335366 573450 72 18334282181010585234 6049 1 17846222219319948920 7615 1 17822290240692621860 81228 2 18269003140360924547 84936 182 17767679456282552401 9709674 26 18343026631288581926 > 322.03 8.69 3.27 0.94 8.85 0.95 -0.04 3.77 -0.8 -5.44 0.17 0.94 0.05 -0.22 > 645.216 > 193.4 > 2 5 10 $$$$