40990884 -OEChem-04232405173D 51 54 0 0 0 0 0 0 0999 V2000 -1.0386 3.1211 -0.9691 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0886 1.1680 2.1152 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4413 3.8395 -1.4556 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4871 0.3941 -0.5253 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1748 -5.0569 -0.5072 O 0 5 0 0 0 0 0 0 0 0 0 0 -4.0242 -5.4180 0.7367 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5317 0.8671 -0.2436 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0305 2.4669 0.4043 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4055 1.0706 0.6499 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7674 1.9149 0.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2150 -0.4937 -0.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2835 2.1307 0.4133 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4604 1.6662 0.8356 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4084 2.3666 0.8532 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0005 1.8441 1.0994 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6925 1.3455 -0.7933 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4503 3.0798 -0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6682 2.7196 -0.7009 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7006 3.2050 -0.7189 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0453 -1.3650 0.5392 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0659 -0.9778 -0.7911 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0804 1.1558 0.2314 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3611 0.0891 0.2946 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7265 -2.7204 0.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7471 -2.3334 -0.7112 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5775 -3.2048 -0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6552 0.1564 0.8110 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0088 -0.9455 -0.5721 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2446 -1.8457 -0.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5969 -0.8110 0.4606 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9506 -1.9128 -0.9225 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2510 -2.8809 -0.7794 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2411 -4.6350 0.0789 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4918 1.0192 1.7103 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9573 3.2681 0.5602 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4313 2.2632 1.9435 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4407 0.6830 -1.2097 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1162 4.0824 0.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4434 3.3880 -1.0481 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9417 -1.0044 1.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4140 -0.3211 -1.3618 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7434 1.7899 1.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3916 -3.3744 1.1764 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8476 -2.6819 -1.2114 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9424 0.9571 1.4877 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0286 -1.0649 -1.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6013 -0.7491 0.8711 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6648 -2.7157 -1.5970 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2116 -3.7155 -0.0724 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0662 -3.2661 -1.7880 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2647 -2.4660 -0.7763 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 19 1 0 0 0 0 2 15 2 0 0 0 0 3 19 2 0 0 0 0 4 22 2 0 0 0 0 5 33 1 0 0 0 0 6 33 2 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 16 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 8 19 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 9 42 1 0 0 0 0 10 13 1 0 0 0 0 10 17 2 0 0 0 0 11 20 2 0 0 0 0 11 21 1 0 0 0 0 12 13 2 3 0 0 0 12 15 1 0 0 0 0 13 34 1 0 0 0 0 14 22 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 16 18 2 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 20 24 1 0 0 0 0 20 40 1 0 0 0 0 21 25 2 0 0 0 0 21 41 1 0 0 0 0 23 27 2 0 0 0 0 23 28 1 0 0 0 0 24 26 2 0 0 0 0 24 43 1 0 0 0 0 25 26 1 0 0 0 0 25 44 1 0 0 0 0 26 33 1 0 0 0 0 27 30 1 0 0 0 0 27 45 1 0 0 0 0 28 31 2 0 0 0 0 28 46 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 30 47 1 0 0 0 0 31 48 1 0 0 0 0 32 49 1 0 0 0 0 32 50 1 0 0 0 0 32 51 1 0 0 0 0 M CHG 1 5 -1 M END > 40990884 > 1 > 1 46 15 4 53 57 55 20 30 35 43 37 26 3 18 7 32 64 16 11 40 8 45 28 54 58 24 59 52 39 34 62 50 10 44 42 56 27 14 36 25 23 12 41 38 60 51 47 5 2 49 13 21 33 48 61 31 17 65 19 63 9 22 29 6 > 46 1 -0.24 10 -0.2 11 -0.02 12 0.12 13 -0.11 14 0.36 15 0.62 16 -0.3 17 -0.15 18 -0.15 19 0.77 2 -0.57 20 -0.15 21 -0.15 22 0.57 23 0.12 24 -0.15 25 -0.15 26 -0.18 27 -0.15 28 -0.15 29 -0.14 3 -0.57 30 -0.15 31 -0.15 32 0.14 33 0.98 34 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.37 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.9 6 -0.9 7 0.33 8 -0.42 9 -0.55 > 7.4 > 11 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 9 donor 3 5 6 33 anion 5 1 8 12 15 19 rings 5 7 10 16 17 18 rings 6 11 20 21 24 25 26 rings 6 23 27 28 29 30 31 rings > 33 > 0 > 0 > 0 > 1 > 0 > 1 > 2 > 027178A400000001 > 97.5668 > 55.884 > 10369192 42 13984954982588305001 10391435 84 18341602725418219664 10864689 126 18266172838564555824 10940486 97 18260828198473672077 11135609 99 18343021061321939454 11524674 6 17560791091992444373 117089 54 17903081367075404659 12202916 173 17988074487896031509 12522641 68 17030484363823029404 12643181 29 18337949000475277672 1361 4 18267024036805787146 14040221 299 18125716791043160478 14420673 8 18410857646567299869 14444916 359 18339649928443143105 15230672 131 18264201426874521898 15274700 232 18267877073674096326 15347590 135 11815603225618573213 15419009 47 18409727356924403507 15439362 3 17761207718917143605 15510800 12 17988653973146332206 16067689 391 17911776262937963287 17492 89 18120654888458246085 17627616 140 18046061562772044626 17909252 39 17907017631344508513 21133665 82 18199749128811019943 21307412 95 18410004412854721933 23379529 103 18338234989352002601 23559900 14 18272078422507408681 23569917 315 18340206397744978703 23572383 38 18130794425702025414 249057 3 18335136462912442317 32027 91 18342451573384412320 3383291 50 18411981365258756979 354706 109 18128230385765151131 4017518 198 18265889173645297517 4073 2 18341325661167440472 4280585 95 18335700524956067876 437795 96 18272939310231776590 44062 13 18410011074274897625 44880168 125 18129941312438526003 4625314 4 18411418385578375956 4874694 18 18269821091329084104 513202 73 18190189060830397219 54583773 228 18410864283626239484 > 638.68 19.71 6.49 1.12 39.46 7.63 -0.13 12.4 1.94 -8.84 0.59 0.22 -0.42 2.12 > 1387.803 > 350.1 > 2 5 10 $$$$