44564417 -OEChem-05132409113D 42 45 0 0 0 0 0 0 0999 V2000 -3.0873 2.1036 0.2288 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6851 -2.6177 -0.4760 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2364 -1.8404 1.4364 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9042 -0.4156 -0.3707 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0508 0.9231 -0.0675 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4528 -0.2693 -0.2441 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3267 -0.2200 -0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7009 -1.4509 -0.1871 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5351 1.0206 0.0652 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2359 -1.5336 -0.3148 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2651 2.1537 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7208 -0.1568 0.1158 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4671 -2.6216 -0.2508 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2083 2.6126 1.2288 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0111 2.8692 -1.1653 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4814 -1.3245 0.0518 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8554 -2.5553 -0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6655 -1.1961 0.4825 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1180 -1.2508 0.1727 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9581 3.7872 1.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7608 4.0436 -1.1013 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2344 4.5026 0.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8694 -2.3655 0.5448 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7294 -0.1877 -0.4916 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2324 -2.4172 0.2525 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0924 -0.2392 -0.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8438 -1.3540 -0.4119 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2330 0.7910 0.2591 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0025 -3.5937 -0.3929 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3607 0.2841 -0.9448 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0015 2.0661 2.1459 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3509 2.5246 -2.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5624 -1.2737 0.1447 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4483 -3.4640 -0.1805 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3270 4.1445 2.2500 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9762 4.6007 -2.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8184 5.4170 0.1778 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4105 -3.2060 1.0587 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2047 0.7210 -0.7668 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8176 -3.2853 0.5416 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5714 0.5924 -1.2926 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9055 -1.3932 -0.6376 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 10 2 0 0 0 0 3 18 2 0 0 0 0 4 6 1 0 0 0 0 4 18 1 0 0 0 0 4 30 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 2 0 0 0 0 8 10 1 0 0 0 0 8 13 2 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 12 28 1 0 0 0 0 13 17 1 0 0 0 0 13 29 1 0 0 0 0 14 20 1 0 0 0 0 14 31 1 0 0 0 0 15 21 2 0 0 0 0 15 32 1 0 0 0 0 16 17 2 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 18 19 1 0 0 0 0 19 23 2 0 0 0 0 19 24 1 0 0 0 0 20 22 2 0 0 0 0 20 35 1 0 0 0 0 21 22 1 0 0 0 0 21 36 1 0 0 0 0 22 37 1 0 0 0 0 23 25 1 0 0 0 0 23 38 1 0 0 0 0 24 26 2 0 0 0 0 24 39 1 0 0 0 0 25 27 2 0 0 0 0 25 40 1 0 0 0 0 26 27 1 0 0 0 0 26 41 1 0 0 0 0 27 42 1 0 0 0 0 M END > 44564417 > 0.8 > 1 4 3 2 > 42 1 -0.57 10 0.47 11 0.03 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.54 19 0.09 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.15 29 0.15 3 -0.57 30 0.37 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.54 40 0.15 41 0.15 42 0.15 5 -0.01 6 0.12 7 0.09 8 0.09 9 0.47 > 4 > 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 6 11 14 15 20 21 22 rings 6 19 23 24 25 26 27 rings 6 5 6 7 8 9 10 rings 6 7 8 12 13 16 17 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 02A7FFC100000001 > 101.5266 > 40.622 > 10050765 1 18195526124800229631 10411042 1 18410854369338844135 10675989 125 16894824343034440573 1100329 8 18340493283520489761 11045515 52 18261393317147830460 11049842 53 17396986129171129316 11578080 2 17750772472235467741 11963148 33 17260744569816483351 12156800 1 15911117965129694224 12166972 35 17894355484077925334 12236239 1 18041000613664881230 12516196 113 18412261748575445450 12553582 1 18338502093220739995 12788726 201 18116991083596573514 13140716 1 18340764832352687872 13540713 5 18057611074161179079 13590594 115 18408893927669971961 138480 1 14735916626907236204 14028597 1 17413618350995163665 14068700 675 18059562591051196581 14347332 77 18193558870532906694 14787075 74 18186806889368314714 14910302 57 17843695361480102270 14955137 171 18339655502693683483 15042514 8 18267303127585330358 15439362 3 18120089739455546405 15664445 248 18271261507453977334 15927050 60 17693097783121309230 17492 89 18122905589035188363 17980427 23 17846224336965789265 1813 80 18271817833961179438 18336668 15 18186806880788943116 20101258 96 18335149695542300177 20600515 1 18129956558933999773 20642791 35 18196093463545231988 20775438 99 17690262133912439127 21033648 29 17274526660096122659 21049683 271 18189063142852024700 21267235 1 18409456877064418582 21796203 349 17976861753936087131 22182313 1 18118094052931498373 22311459 1 18411982443380210591 22950370 63 18411139129923422650 2297311 6 18271534096122415550 23352939 185 18272375295278446162 23366157 5 18044932613374416189 23557571 272 18271814462881363446 23559900 14 18339071709595868347 23566358 27 18123184868940141495 25147074 1 18057896929983296147 283562 15 18190462662715296530 3178227 256 18265632992037318481 335352 9 18411417294434636919 350125 39 18410860997217134917 4409770 3 17901094227467307141 469060 322 18339652118359259568 5385378 56 17979641452770340265 59755656 215 18051413169121067245 70251023 43 18337109098478427427 7164475 11 18264770957350797694 7399639 24 18130777933639680910 9981440 41 17111838272279519544 > 533.06 10.5 5.21 0.97 2.84 6.39 0.1 -11.52 -0.79 1.69 0.23 0.43 0.53 -0.44 > 1196.761 > 278.2 > 2 5 10 $$$$