69376833 -OEChem-04232411323D 46 50 0 0 0 0 0 0 0999 V2000 -1.2197 1.8434 0.5252 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8069 1.6265 -1.6155 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7682 -0.2510 -0.3632 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1708 1.6823 0.7659 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2514 0.7328 0.0928 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.4404 1.2571 0.6554 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8210 1.4141 -0.6346 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8120 0.9226 0.2559 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5494 0.4271 -0.2048 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4249 1.4756 -0.4324 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0384 1.0693 -0.3855 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4626 1.8407 -1.7774 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1827 -0.2603 -0.2804 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2384 0.7889 0.3119 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0380 -0.9659 -0.1639 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9681 -0.3088 -0.1305 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9052 0.7631 0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8444 0.8503 0.2534 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8192 0.3643 1.5444 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8908 -1.3756 -0.7319 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2891 -1.4168 -0.6642 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6680 -1.5170 -1.2797 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8697 -1.7304 0.9905 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0490 -0.0022 2.0881 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3131 0.0455 0.1098 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1984 0.2004 1.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1295 -2.8328 -1.2412 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3312 -3.0460 1.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9611 -3.5973 -0.0867 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9987 2.4762 -0.4967 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0875 2.2769 -2.6934 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5189 1.8457 -2.2983 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3685 1.7445 0.6218 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9073 0.2303 2.1165 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3694 -1.0893 -0.7786 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3630 -2.2327 -1.1446 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8292 -2.2896 -1.0183 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0068 2.5991 1.1627 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7950 -0.9467 -2.1966 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3843 -1.3154 1.8705 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1061 -0.4346 3.0812 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2053 -0.5306 -0.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1660 -0.0790 1.7447 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6168 -3.2632 -2.1112 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2010 -3.6411 1.9283 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3201 -4.6219 -0.0567 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 2 32 1 0 0 0 0 3 13 1 0 0 0 0 3 17 1 0 0 0 0 3 35 1 0 0 0 0 4 6 1 0 0 0 0 4 14 1 0 0 0 0 4 38 1 0 0 0 0 5 11 1 0 0 0 0 5 26 2 0 0 0 0 6 25 2 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 12 2 0 0 0 0 8 11 2 0 0 0 0 8 19 1 0 0 0 0 9 10 2 3 0 0 0 9 15 1 0 0 0 0 9 17 1 0 0 0 0 10 30 1 0 0 0 0 12 31 1 0 0 0 0 13 18 2 0 0 0 0 13 20 1 0 0 0 0 14 16 2 0 0 0 0 14 18 1 0 0 0 0 15 22 2 0 0 0 0 15 23 1 0 0 0 0 16 21 1 0 0 0 0 16 25 1 0 0 0 0 18 33 1 0 0 0 0 19 24 2 0 0 0 0 19 34 1 0 0 0 0 20 21 2 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 22 27 1 0 0 0 0 22 39 1 0 0 0 0 23 28 2 0 0 0 0 23 40 1 0 0 0 0 24 26 1 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 27 29 2 0 0 0 0 27 44 1 0 0 0 0 28 29 1 0 0 0 0 28 45 1 0 0 0 0 29 46 1 0 0 0 0 M END > 69376833 > 0.8 > 1 49 30 43 35 7 42 5 17 29 12 45 8 34 32 40 15 18 10 11 46 2 25 36 14 51 16 44 23 41 31 3 21 33 47 20 28 37 39 4 19 9 22 48 6 38 13 26 27 50 24 > 44 1 -0.57 10 -0.1 11 0.11 12 -0.3 13 0.12 14 -0.15 15 0.03 17 0.62 18 -0.15 19 -0.15 2 0.03 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.14 26 0.16 27 -0.15 28 -0.15 29 -0.15 3 -0.55 30 0.15 31 0.15 32 0.27 33 0.15 34 0.15 35 0.37 36 0.15 37 0.15 38 0.27 39 0.15 4 0.3 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.57 6 -0.71 7 -0.05 9 -0.01 > 5 > 12 1 1 acceptor 1 2 cation 1 2 donor 1 3 donor 1 4 donor 1 5 acceptor 1 6 acceptor 5 2 7 8 11 12 rings 5 4 6 14 16 25 rings 6 13 14 16 18 20 21 rings 6 15 22 23 27 28 29 rings 6 5 8 11 19 24 26 rings > 29 > 0 > 0 > 0 > 1 > 0 > 1 > 18 > 04229B4100000001 > 81.3153 > 61.102 > 10090160 65 18261104184170486870 10906281 52 18261123988280162339 11135926 11 18411128130912812431 11578080 2 17678725735642476133 11719270 70 18409165510793583155 11963148 33 18336538412867549187 12236239 1 18335419105518467989 12788726 201 17688029039245284766 13073987 5 18271250422586302657 13692114 37 18198333142798444055 13782708 43 14346894402563804736 14118638 360 18272653416619025185 14863182 85 18412262818370241190 15119646 104 18408882919436319539 15183329 4 18335701663433618429 15849732 13 18260257578356752516 17349148 13 18260548935167208852 17909252 39 17488198006275599078 19377110 9 18410013209037284937 20028762 73 18342736360097101182 20511986 3 18130216078628119919 21033648 144 17605551274314882109 21150785 3 9079113375470445209 21304304 249 18114460072786809170 21421861 104 18261670355412586587 22149856 69 18269856267543398323 22224240 67 18412536639551427264 22956985 138 17901096431218527450 23522609 53 18042427831661748749 23559900 14 17487064354042678903 3411729 13 18412546487553150054 34797466 226 16200152127288796697 3680242 22 18187361008689673178 38695281 34 18273216417052362006 4073 2 18261121794301382715 4093350 32 17560805385696612462 4340502 62 18334860510957238367 465052 167 17530961385007723776 469060 322 18271537415536641240 5104073 3 18270971142301100363 5109719 28 18058171798762535041 513532 50 17846504712409845182 5385378 56 18410571756512408802 57527295 17 16626908767213417260 59755656 215 18272377451341498630 > 566.03 17.4 2.8 1.4 23.06 2.71 0.09 -7.23 3.61 -1.8 -0.44 -2.16 -0.03 -1.49 > 1279.223 > 294.8 > 2 5 10 $$$$