51035287 -OEChem-04232403353D 44 46 0 0 0 0 0 0 0999 V2000 3.9114 1.6838 0.7394 S 0 0 0 0 0 0 0 0 0 0 0 0 6.0492 -3.5510 -0.8944 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2825 2.6863 -0.2352 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1522 1.8892 2.1510 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4873 -0.2591 0.1830 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2791 1.1052 -2.2139 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6473 -1.4222 1.1275 O 0 5 0 0 0 0 0 0 0 0 0 0 -5.7550 -1.2804 2.2313 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5857 0.1779 0.2750 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8737 0.4923 0.0196 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4217 -1.1054 1.1687 N 0 3 0 0 0 0 0 0 0 0 0 0 5.0947 -2.5190 -0.6760 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4649 -1.2878 -1.5013 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0699 -2.1784 0.8123 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5448 -0.1138 -1.1887 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1548 -0.9931 1.0951 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1952 1.3304 0.5261 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5811 1.5723 -0.7028 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4533 0.8096 1.5863 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2249 1.2933 -0.8713 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0972 0.5306 1.4175 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5171 0.7723 0.1888 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6534 0.6676 -1.1312 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0739 0.2471 -1.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1126 0.2702 -1.9100 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2363 -0.2554 -1.2289 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8043 -0.5625 0.0404 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1128 -2.8976 -0.9839 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4204 -1.5284 -2.5702 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5082 -1.0116 -1.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0891 -1.9547 1.1544 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7460 -3.0533 1.3886 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5237 -0.3555 -1.5009 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8892 0.7540 -1.7597 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2154 -0.7521 2.1611 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1257 -1.2758 0.8520 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0541 -3.7484 -1.8465 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1411 1.9748 -1.5422 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9103 0.6122 2.5517 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1769 1.5069 -1.8516 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4689 0.1245 2.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3458 0.1107 0.8368 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0705 0.6210 -2.9314 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2344 -0.3915 -1.6210 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 9 1 0 0 0 0 1 17 1 0 0 0 0 2 12 1 0 0 0 0 2 37 1 0 0 0 0 5 24 1 0 0 0 0 5 27 1 0 0 0 0 6 23 2 0 0 0 0 7 11 1 0 0 0 0 8 11 2 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 10 42 1 0 0 0 0 11 27 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 28 1 0 0 0 0 13 15 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 16 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 18 38 1 0 0 0 0 19 21 2 0 0 0 0 19 39 1 0 0 0 0 20 22 2 0 0 0 0 20 40 1 0 0 0 0 21 22 1 0 0 0 0 21 41 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 43 1 0 0 0 0 26 27 2 0 0 0 0 26 44 1 0 0 0 0 M CHG 2 7 -1 11 1 M END > 51035287 > 0.8 > 1 39 25 40 21 24 27 15 43 22 37 38 11 44 20 18 26 13 33 23 19 36 31 28 34 41 16 10 30 32 42 3 29 9 17 7 14 2 6 8 35 4 5 12 > 33 1 1.45 10 -0.55 11 0.96 12 0.28 15 0.36 16 0.36 17 -0.01 18 -0.15 19 -0.15 2 -0.68 20 -0.15 21 -0.15 22 0.12 23 0.71 24 0.05 25 -0.15 26 -0.15 27 0.22 3 -0.65 37 0.4 38 0.15 39 0.15 4 -0.65 40 0.15 41 0.15 42 0.37 43 0.15 44 0.15 5 -0.28 6 -0.57 7 -0.52 8 -0.52 9 -0.85 > 7.2 > 13 1 10 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 7 anion 1 8 acceptor 5 5 24 25 26 27 rings 6 17 18 19 20 21 22 rings 6 9 12 13 14 15 16 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 030ABC9700000001 > 47.8726 > 66.086 > 10554248 39 16487253270813916581 117089 54 17911528597495685966 11961588 58 14707220919831672072 12422481 6 16343429405699643405 12616971 3 17418368090955748661 12661589 4 17748821917402014410 12730499 353 18335136553275352768 12778500 126 13758077351388375294 13533116 47 18131630097609919192 13553643 44 18115329820560100867 13782708 43 18410569591938335151 13955234 65 18200586021144546272 14251764 30 18335985346102152981 14528608 73 14779266397292098036 14767858 380 14851607687121255079 15183329 4 16774078496890315173 15352257 5 18336267924785992075 15510800 12 18337954477107966578 1577012 14 16630526280432510849 15799311 1 18131071592742135711 17844677 252 18409442583645496157 17909252 39 18115296775017005376 20511986 3 11959730443781416045 20567600 234 10735580423552090023 20621476 21 18186807993517976603 20645477 70 18410849954792640528 21150785 3 16515689965353084620 21196832 93 13913188871418105585 21315759 148 18334292097889916641 21344244 181 18260554424019908571 21421861 104 17060331925639697556 21641784 216 15502929719067165597 21682296 61 18411699846899778903 21859007 373 13038638310047069627 22033318 11 17559141863796382345 220451 1 17846498196533045749 22061861 79 18408317778938742759 2303208 19 18187363238209871705 23522609 53 17058951028939913873 23569943 247 18129659695496104479 239999 70 18040988571114465064 25122255 55 18113622296270495795 2838139 119 11746935365192484510 3004659 81 17346600789969006604 328310 630 12396292626717227231 33382 64 18342458131962386166 3411729 13 14475808988330156082 3472631 163 12829789400993724202 34797466 226 17749111135687755461 3663271 9 16916779747245729127 3680242 22 17632292354864257566 3886686 26 15190536338398246150 4072396 5 15123791785966212852 4073 2 17272557593351801105 4340502 62 18129930300210574048 46194498 28 18040713676069857004 465052 167 18343303639609522534 484989 97 17968388879100018346 5104073 3 17775286032199775016 513202 73 18131071485716209937 513532 50 16805324410086425996 58260988 647 18339370668952327458 70634741 139 10809643540707980705 > 503.47 19.16 2.5 1.93 22.09 1.18 0.19 13.12 0.89 -5.9 0.05 1.36 0.02 2.77 > 1062.094 > 282.9 > 2 5 10 $$$$