69560862 -OEChem-04202400273D 52 56 0 1 0 0 0 0 0999 V2000 5.5149 -2.1553 -0.7367 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5039 0.0724 0.2698 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2288 2.3493 -0.1928 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4325 1.9769 -0.1289 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8811 0.5941 0.1706 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2009 -0.5651 1.1402 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8729 -1.9566 0.5665 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4904 0.2605 -1.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1016 -1.1336 -1.6959 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4240 1.0389 0.0752 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3460 -3.0499 1.5246 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9529 -2.1637 -0.6251 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4034 -2.3708 -0.1933 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3849 -0.8367 -0.1873 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2353 -1.1351 -0.5114 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7174 0.0721 0.2686 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2191 0.2300 0.1955 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2317 0.5308 0.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4365 0.5762 0.1504 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9337 1.8625 -0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0054 0.7548 0.1187 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9950 -0.6472 -0.2187 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6439 1.4526 0.5741 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0048 -0.1630 0.3091 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9523 2.7812 -0.2849 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2604 1.6248 0.5487 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4200 1.4715 0.5569 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2732 -0.5242 1.3785 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6675 -0.4180 2.0878 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7897 -2.0739 0.4528 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5849 0.3176 -1.1347 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1887 1.0064 -1.9535 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0238 -1.1968 -1.8865 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6038 -1.3272 -2.6503 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2733 -3.0771 -1.0996 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4313 -3.0150 1.6722 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0888 -4.0447 1.1439 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8691 -2.9368 2.5042 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8901 -2.2153 -1.7193 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3456 -2.9819 -0.2196 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4471 -2.5755 0.8840 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8175 -3.2475 -0.7039 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2870 -1.3117 -0.2600 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1918 -0.9305 -1.5887 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9965 -0.0326 1.3246 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2071 0.9750 -0.1153 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3629 -1.4713 -0.5440 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2751 2.2781 0.8945 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1162 -1.2155 0.5282 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9308 2.8357 -0.3195 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7897 3.8285 -0.4992 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8587 2.5858 0.8598 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 9 1 0 0 0 0 1 35 1 0 0 0 0 2 10 1 0 0 0 0 2 18 2 0 0 0 0 3 10 2 0 0 0 0 3 25 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 4 50 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 27 1 0 0 0 0 6 7 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 11 1 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 15 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 17 2 0 0 0 0 14 22 1 0 0 0 0 15 16 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 17 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 23 1 0 0 0 0 18 20 1 0 0 0 0 18 24 1 0 0 0 0 19 21 1 0 0 0 0 19 22 2 0 0 0 0 19 26 1 0 0 0 0 20 25 2 0 0 0 0 21 24 2 0 0 0 0 22 47 1 0 0 0 0 23 26 2 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 M END > 69560862 > 0.8 > 2 24 28 5 43 38 23 6 37 16 13 30 39 42 26 27 8 20 41 44 34 31 18 22 15 9 1 7 4 35 14 33 36 10 19 3 12 29 25 17 11 32 40 21 > 28 1 -0.9 10 0.48 12 0.14 14 -0.14 16 0.14 17 -0.14 18 0.26 19 0.05 2 -0.57 20 -0.15 21 -0.2 22 -0.15 23 -0.15 24 -0.15 25 0.16 26 -0.15 3 -0.62 35 0.36 4 0.03 47 0.15 48 0.15 49 0.15 5 0.14 50 0.27 51 0.15 52 0.15 7 0.27 9 0.27 > 4 > 11 1 1 cation 1 1 donor 1 2 acceptor 1 4 cation 1 4 donor 3 2 3 10 cation 5 4 18 20 21 24 rings 6 1 5 6 7 8 9 rings 6 12 13 14 15 16 17 rings 6 14 17 19 22 23 26 rings 6 2 3 10 18 20 25 rings > 26 > 0 > 2 > 0 > 0 > 0 > 1 > 3 > 04256A1E00000002 > 42.732 > 55.959 > 10319926 262 17846776278764933817 10554248 39 10954278810230437185 10595046 47 18411140276637544697 10622 236 17914316129980743223 10693767 8 18260540100514868850 11524674 6 16343704348716711583 11719270 70 17847064376460220535 1200032 147 12607106466756935042 12107183 9 18195812869169206017 12166972 35 18342742939955830793 12236239 1 18411701028300719113 12422481 6 17346880026866394740 13073987 5 18272369801789083673 13150687 139 17970373541439089078 13533116 47 18341331192468139080 1361 2 18409166602169334186 1361 4 18266740371338337263 13782708 43 18187363238199400131 13862211 1 18335981991242162578 14150023 79 18123188172187561256 14211702 104 18339366374248905171 14347332 77 18408601435859384725 15001296 14 18263073469625525563 15183329 4 18411985758345513015 15419008 42 17842275861550340869 155225 6 11023237976154369914 17857418 61 18410855468828957227 1813 80 17966971617048502540 18222031 100 18412549790941961816 1979834 28 17346881113984062046 19958102 18 18187354476635454383 20028762 73 18343300362043735830 20567600 234 11383828272948273259 20691028 202 8357998657921230831 21033648 29 15482385352923883433 21130935 74 18131071554245698203 21150785 3 18187933914746454284 21267235 1 18411707621159622161 21585483 132 18266720524273961239 22950370 63 18408887300334759408 23081809 10 18187371995189609697 23522609 53 18119843289552578028 23559900 14 18341324609095605713 23569943 247 18193843630600592642 2748736 6 9511458896885723755 2838139 119 11386367083861933731 29717793 49 18410294743827156293 3004659 81 18413112779222885412 314194 84 18260554398528925834 328310 630 8358262553617494895 3472631 163 8286201673190711600 394071 54 14404888216338243370 397830 11 13613944678125818687 4073 2 18117561940373335146 4340502 62 14261353548388868292 46194498 28 17167859811522526564 465052 167 18202005417498460798 5080951 261 15051431827185474829 5104073 3 18060419122919455121 5109719 28 9439108910159099543 531348 171 18188203188100884781 5372103 7 15503524701983705718 559249 180 18412823574053913595 59755656 215 18408604760348707711 6081469 158 18260820515535945111 7495541 125 17560801104115202929 7970288 3 18264481794129744690 960060 61 17895203194874199164 9965369 4 18343303656942203313 > 515.14 19.4 2.87 1.03 11.54 0.6 -0.09 12.77 -1.16 -1.88 0.24 -1.54 0.48 -1.69 > 1132.37 > 272.4 > 2 5 10 $$$$