60193942 -OEChem-05052420193D 60 64 0 1 0 0 0 0 0999 V2000 4.1277 1.2416 -0.1910 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4979 -3.4298 -1.7999 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5966 -2.0037 0.7730 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2416 -0.0213 -0.6793 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7843 4.1626 0.2482 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8331 -2.0344 -0.2546 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2009 1.4957 -0.6281 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5594 1.1055 -1.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5818 0.1909 -0.4139 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4757 2.5042 -1.5959 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5520 2.1626 0.7255 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5242 -1.3124 -0.6937 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0706 -1.0366 -0.4686 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3546 3.5913 -0.9728 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5149 3.1228 1.2435 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1818 -1.0627 0.5309 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9545 -0.1073 -0.0851 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5280 0.1571 -0.1401 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7176 -1.0526 0.6786 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1109 -1.1499 2.0697 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5163 -1.7849 2.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0741 -1.5027 -0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7668 -2.0565 -2.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6756 5.1835 0.7993 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1238 0.6370 0.1849 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2764 -2.1667 0.2583 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3354 -0.0089 0.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4106 -1.3941 0.4967 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6044 -3.4301 0.7877 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3746 0.7979 -2.3726 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2255 1.9745 -1.3857 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0522 1.9706 -2.3628 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3106 3.0439 -2.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4826 2.7383 0.6221 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7538 1.4040 1.4931 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8584 -1.9240 0.1505 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3652 3.2181 -0.8072 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4647 4.3888 -1.7201 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1268 3.5835 2.1609 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4241 2.5823 1.5259 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9044 -2.0087 0.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1702 -0.0604 0.7886 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2729 -1.6108 -0.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3212 -1.7890 2.4731 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0787 -0.1793 2.5781 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6177 -3.0220 -0.2486 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5052 -2.8773 1.9329 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1961 -1.4979 2.8276 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8133 -1.9677 -2.3189 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1327 -1.6848 -2.8202 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8454 5.9821 0.0686 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2232 5.6554 1.6786 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6478 4.7701 1.0916 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1186 1.7163 0.2042 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2608 -3.2496 0.2816 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2200 0.5902 0.6694 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6625 -3.8858 -2.6427 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6281 -3.7451 1.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9645 -3.8281 1.5827 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3538 -3.8450 -0.1946 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 2 0 0 0 0 2 23 1 0 0 0 0 2 57 1 0 0 0 0 3 28 1 0 0 0 0 3 29 1 0 0 0 0 4 8 1 0 0 0 0 4 12 1 0 0 0 0 4 18 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 5 24 1 0 0 0 0 6 13 1 0 0 0 0 6 22 1 0 0 0 0 6 46 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 13 2 0 0 0 0 9 17 1 0 0 0 0 10 14 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 15 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 13 1 0 0 0 0 12 23 1 0 0 0 0 12 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 16 41 1 0 0 0 0 17 22 2 0 0 0 0 17 25 1 0 0 0 0 19 21 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 21 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 26 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 27 2 0 0 0 0 25 54 1 0 0 0 0 26 28 2 0 0 0 0 26 55 1 0 0 0 0 27 28 1 0 0 0 0 27 56 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 M END > 60193942 > 0.8 > 1 14 13 8 4 9 7 10 18 3 5 17 15 19 2 11 16 12 6 > 28 1 -0.57 12 0.48 13 -0.33 14 0.27 15 0.27 16 0.05 18 0.58 2 -0.68 22 -0.15 23 0.28 24 0.27 25 -0.15 26 -0.15 27 -0.15 28 0.08 29 0.28 3 -0.36 4 -0.66 46 0.27 5 -0.81 54 0.15 55 0.15 56 0.15 57 0.4 6 0.03 7 0.18 8 0.3 9 -0.18 > 6.4 > 12 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 5 cation 1 6 cation 1 6 donor 4 16 19 20 21 rings 5 6 9 13 17 22 rings 6 17 22 25 26 27 28 rings 6 4 7 8 9 12 13 rings 6 5 7 10 11 14 15 rings > 29 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 03967C9600000001 > 80.702 > 61.07 > 10006869 2 18341607166087836532 10169797 241 17470476356911530659 10319926 262 18051964828375847602 11456790 92 18260839203023059163 11578080 2 17629485181239788136 11763715 3 17024320605000910750 12160290 23 17754479879541923069 12166972 35 17458626756652178983 12293681 160 17542259043040807108 12422481 6 18268998595926718866 12788726 201 18335996302263304664 13004483 165 18409725183792342288 13134695 92 18265328602449519797 13140716 1 18411135874348287604 13540713 4 17771348574287763822 13692114 37 17834960768158057841 13955234 65 17688319301655894521 14068700 675 17967524680161073778 14081887 123 18269839713758432300 14178342 30 18122064209067206862 14955137 171 18126301949744487319 15420108 30 17556011738659210932 15775530 1 17983302525700718518 17349148 13 18341615979292097631 17492 89 18261668169860204674 17980427 23 17487612155266378991 1813 80 17312824840846751862 18681886 176 17912663580645455262 19315092 285 16806141325323902410 19319366 153 17827082019967525036 20600515 1 18259992595005114422 20775438 99 11532198695482800497 21033648 29 17132124541274816251 22182313 1 17915741964596246054 23366157 5 17759239987537853941 23558518 356 18119826706777747742 23559900 14 18055081956297856518 23845131 108 17690280409203654801 3380486 145 18129926936744727663 3380486 77 17822304482324465038 345986 75 17968637368363379410 350125 39 17907591576973012485 3886686 26 17470997091520389674 4409770 3 18043517336147002405 465052 167 18334860558334085242 5104073 3 18267599077430114875 6004065 56 18271511096809415853 6086070 43 18262500599320893639 653340 110 18124317107970702121 7226269 152 18336539409393991329 79837 15 17906730298138160696 81228 2 18118427062867021341 9658208 31 17694516844378935140 9777508 108 17980487758542797681 9896288 288 18194391200681938554 9981440 41 17412145826337823674 > 564.26 10.19 5.25 1.57 3.12 6.04 -0.08 -11.07 5.94 -5.26 0.55 1.58 -0.4 0.11 > 1218.543 > 308.6 > 2 5 10 $$$$