46969580 -OEChem-04182422373D 54 56 0 0 0 0 0 0 0999 V2000 -5.4990 -1.7973 0.5753 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1590 -1.0194 1.1317 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0141 -2.5144 -0.3334 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4005 0.3091 0.1898 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2608 -0.3280 0.0926 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7356 2.0061 0.4575 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1731 0.1390 -0.9561 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.1639 1.8196 -1.5336 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7599 2.3176 -1.1944 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2372 0.2956 -1.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2874 1.7726 0.1518 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7383 -0.2104 -0.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3691 -0.5719 0.5133 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0213 0.0412 0.7985 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8170 -0.8479 0.8741 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0184 -1.9511 0.5724 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2563 0.4287 0.9155 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9015 -0.5010 0.3531 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3408 -1.7775 0.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1029 0.6020 0.6551 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5860 -0.8056 -0.4787 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2103 -1.3087 -0.2254 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3092 0.8009 -0.1541 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0182 0.3755 0.1142 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4458 -1.5149 -1.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7176 -1.0048 -1.5148 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0733 2.5047 0.2274 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8381 2.7403 1.3213 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4444 2.1531 -2.5388 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8866 2.2583 -0.8347 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0652 1.9961 -1.9804 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7475 3.4129 -1.1780 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2675 -0.0375 -1.6190 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6228 -0.1360 -2.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9129 2.1653 0.9623 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2671 2.1111 0.3399 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7425 -1.3049 -0.0939 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4024 0.1261 0.7027 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6983 0.5622 -0.1111 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1043 0.7251 1.6492 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4515 -2.9472 0.5391 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8404 1.3084 1.1692 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8911 -2.6799 0.0865 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5277 1.6019 0.6959 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5563 0.6439 0.0983 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3679 0.9032 0.7982 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1477 -2.4376 -1.7962 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4262 -1.5193 -2.1555 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8209 1.7806 0.5695 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2359 2.7011 -0.8381 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2621 3.4419 0.7616 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9386 3.0650 0.7860 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5595 2.1532 2.2037 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3092 3.6542 1.7017 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 3 22 2 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 18 1 0 0 0 0 5 22 1 0 0 0 0 5 45 1 0 0 0 0 6 23 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 23 2 0 0 0 0 7 26 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 14 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 19 1 0 0 0 0 16 41 1 0 0 0 0 17 20 2 0 0 0 0 17 42 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 21 22 1 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 23 24 1 0 0 0 0 24 46 1 0 0 0 0 25 26 2 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 M END > 46969580 > 1 > 1 113 72 10 106 28 94 34 80 9 115 122 103 4 68 123 90 89 93 124 48 74 82 70 5 67 20 61 58 87 17 15 112 52 105 25 92 64 36 95 13 125 59 83 14 75 114 35 22 56 120 62 100 2 91 86 21 16 55 37 31 119 11 109 66 51 46 3 116 97 111 7 12 19 96 49 30 104 88 53 118 76 57 45 18 85 117 73 42 99 79 38 39 27 54 110 108 29 26 65 50 98 78 63 77 23 6 84 40 43 60 71 8 33 121 32 81 101 102 24 69 44 47 41 107 > 33 1 -0.57 11 0.3 12 0.3 13 0.57 14 0.34 15 0.08 16 -0.15 17 -0.15 18 0.12 19 -0.15 2 -0.36 20 -0.15 21 0.09 22 0.54 23 0.41 24 -0.15 25 -0.15 26 0.16 27 0.37 28 0.37 3 -0.57 4 -0.66 41 0.15 42 0.15 43 0.15 44 0.15 45 0.37 46 0.15 47 0.15 48 0.15 5 -0.55 6 -0.84 7 -0.62 > 9.2 > 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 donor 3 6 7 23 cation 6 15 16 17 18 19 20 rings 6 4 8 9 10 11 12 rings 6 7 21 23 24 25 26 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 02CCB2EC00000001 > 92.9234 > 40.613 > 10066227 112 18411699876953727389 10162869 55 17418371386071214870 10280341 67 17604696778251300941 10454371 7 18269838627876219485 10533779 47 8286203898580428645 10835480 77 18411702097061462000 11211813 74 18412261722905881569 11315181 36 18201722852185528321 11386260 185 18059864965608347300 11456790 92 13334733540117007572 11761917 142 17387118785400665981 11991303 11 17203603817739485327 12082328 90 17704357646190071233 125118 31 17894917360305515516 12838862 33 17917423281664472344 13668630 136 11671783758244822483 13673619 4 12823289088097481635 13782708 43 11095881549369014771 14251757 52 18186516609645304904 14344974 52 18335416894944459189 14400156 413 18272087228213706240 14429380 56 18131068247284325916 14556957 393 17131846356238027113 14598715 104 18114173134295154125 14729087 3 17676487238038610567 150020 25 18411984650059165748 15183329 4 18337954489865481771 15276724 80 18268712714778227533 15352257 5 10952052251581113581 15510800 12 12391223968196794837 16994733 274 17676204641922838233 1818759 1 14405183998024524789 18335252 114 18131354112044615264 20554085 129 17530679926941825184 20982279 24 9222962533583976644 21033648 29 18040152938013705270 21150785 3 17561081406433498219 21315759 40 15123237594062855918 21344244 181 10159703499719369276 21424621 283 17603588495930365291 21781051 124 10663816429516411008 21781055 127 16515689901957086722 21792934 111 18260539001556427176 21792965 106 17024856079869672325 21867018 265 17917419983023802015 23081809 10 16415207736584706859 23522609 53 16127278673990110938 23559900 14 18060418066452134075 23569943 247 11093959599403427740 23576562 1 18340200921059737789 3009799 131 18260833695872743035 335352 9 18130238108227641830 3633792 109 18343588421257422353 4169191 19 18343589551029273041 444735 82 18261960755838312180 445580 167 17703792522070776841 5104073 3 8430331151424620735 5470011 282 17775565317402112189 57634706 306 18341326803628364170 5937810 71 18270684161213940705 6289498 60 16081648864655880189 6475588 51 18263077722387785309 9953998 17 9007056869182784879 9995097 26 11671779395138227272 999808 66 10087636001523136329 > 538.69 29.07 2.57 1.27 15.44 1 0.32 17.15 10.52 -2.46 -0.11 0.49 0.17 3.93 > 1136.07 > 299.9 > 2 5 10 $$$$