16027341 -OEChem-03282405093D 56 59 0 0 0 0 0 0 0999 V2000 -1.0907 2.1797 -0.0855 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7868 1.0868 -1.1920 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4515 1.7530 0.5356 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9957 -0.0750 2.2097 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3279 0.0013 0.2368 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9869 -1.4857 0.1488 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2217 0.5259 0.5815 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4726 -1.4198 0.0441 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3086 0.4597 -1.1651 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2017 0.9661 -0.2786 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8607 0.4787 0.9458 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2975 -0.3372 -0.3598 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7243 -2.0728 -0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6586 0.2143 -0.1224 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6954 -2.2106 -0.0369 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7545 -3.4668 -0.2671 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9910 0.7399 -0.0332 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6396 -3.5893 -0.2472 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 -4.2186 -0.3689 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7394 -0.6500 0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8445 1.5925 -0.0558 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5081 0.6628 0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0155 -0.1322 0.2533 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1206 2.1102 0.1663 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2061 1.2479 0.3208 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6269 0.4059 0.7828 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6209 1.0527 -1.3164 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8947 0.5427 0.2172 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8886 1.1894 -1.8820 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0254 0.9345 -1.1151 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0803 0.2763 1.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4690 0.4231 0.4032 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5159 0.8147 0.6848 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7791 1.3037 -1.6774 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8903 -0.1624 -1.9652 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6380 1.4305 1.4425 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1364 -0.2318 1.7332 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6898 -1.7841 0.0328 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7116 -3.9820 -0.3343 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5576 -4.1655 -0.3172 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6411 -5.2911 -0.5283 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6138 -1.7280 -0.0251 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0192 2.2918 -0.1454 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2176 0.2424 1.5590 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8139 -0.8581 0.3626 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2626 3.1860 0.2234 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5107 0.1014 1.8198 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7916 1.2676 -1.9738 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9913 1.4945 -2.9195 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9920 1.0530 -1.5946 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2215 0.1794 1.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5905 -0.2740 -0.4299 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6341 1.4552 0.0835 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6661 0.2280 -0.2278 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3734 0.1812 1.5669 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4331 1.3899 0.8494 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 17 2 0 0 0 0 3 25 1 0 0 0 0 3 33 1 0 0 0 0 4 31 2 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 2 0 0 0 0 6 13 1 0 0 0 0 7 17 1 0 0 0 0 7 22 1 0 0 0 0 7 44 1 0 0 0 0 8 13 1 0 0 0 0 8 15 2 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 11 17 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 14 1 0 0 0 0 13 16 2 0 0 0 0 14 20 2 0 0 0 0 14 21 1 0 0 0 0 15 18 1 0 0 0 0 15 38 1 0 0 0 0 16 19 1 0 0 0 0 16 39 1 0 0 0 0 18 19 2 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 20 23 1 0 0 0 0 20 42 1 0 0 0 0 21 24 2 0 0 0 0 21 43 1 0 0 0 0 22 26 1 0 0 0 0 22 27 2 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 26 28 2 0 0 0 0 26 47 1 0 0 0 0 27 29 1 0 0 0 0 27 48 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 29 30 2 0 0 0 0 29 49 1 0 0 0 0 30 50 1 0 0 0 0 31 32 1 0 0 0 0 32 51 1 0 0 0 0 32 52 1 0 0 0 0 32 53 1 0 0 0 0 33 54 1 0 0 0 0 33 55 1 0 0 0 0 33 56 1 0 0 0 0 M END > 16027341 > 1 > 2 19 30 15 31 10 4 33 23 26 42 22 28 34 25 20 7 9 41 43 40 13 8 27 29 17 44 37 35 14 5 6 16 36 24 3 12 21 18 32 11 39 1 38 > 46 1 -0.57 10 0.57 11 0.36 12 0.3 13 0.18 14 0.09 15 -0.15 16 -0.15 17 0.57 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.12 23 -0.15 24 -0.15 25 0.08 26 -0.15 27 -0.15 28 0.09 29 -0.15 3 -0.36 30 -0.15 31 0.42 32 0.06 33 0.28 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.37 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.48 50 0.15 6 -0.63 7 -0.55 8 0.12 9 0.12 > 7.4 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 7 donor 6 14 20 21 23 24 25 rings 6 22 26 27 28 29 30 rings 6 8 13 15 16 18 19 rings 7 5 6 8 9 10 12 13 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > 12 > 00F48ECD00000002 > 133.4037 > 50.762 > 10 15 18186805764825251193 10076449 9 9367344846881008743 10165383 225 18412544302126543441 10190206 1 18200860886345989175 10299344 5 17894348886544129280 10369192 42 18408039602713434205 11135926 11 18409440372274759671 11136131 41 18190459346932336291 11524674 6 18059855103651227638 12107183 9 18261108608630022908 12144603 126 18041282158568811660 12236239 1 17749389308551721748 12838862 33 18339911659017382957 14118638 360 11455904563886215060 14790565 3 18410859845685754269 15064986 266 17896609564967728146 15131766 46 15215298753632124078 15183329 4 18342465841576667892 15276724 80 17313104198330687836 15320294 125 18114172039537345326 1577012 14 17895477033578288900 15927050 60 18413387648709791431 16991971 28 8574423236275318361 16992610 120 18336841848496230790 19315958 150 18343867719550870438 19611394 137 17751096897681177673 20554085 129 18060132129184133674 21756936 100 18272364292010408407 21781055 127 18269854059561539948 22311459 1 18410293614039858117 23559900 14 18198898305318957904 24771293 8 18334861581374792725 24893992 56 18343302609281484569 249057 3 18408603691049680556 3178227 256 18337403707507164897 335352 9 18411134770520723748 3411729 13 18334296418643081075 4093350 32 17489027067986608270 5265222 85 18266748054712641516 5385378 56 18337673018509011747 57527306 92 16989123145693306953 5758199 1 18342461422429652425 59755656 520 18410569617613174015 6371380 46 18272647982425313848 6669772 16 18130511846608048943 > 640.7 26.67 3.12 1.14 9.87 4.68 0.04 -17.53 -7.05 -2.95 0.47 2.35 -0.3 -1.14 > 1397.587 > 344.3 > 2 5 10 $$$$