53299593 -OEChem-04162413113D 43 45 0 0 0 0 0 0 0999 V2000 -6.5879 -2.6051 -0.0565 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0389 3.3891 0.5393 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8743 -3.1486 -0.1182 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9437 1.8139 -0.8499 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6501 0.1090 1.6392 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8398 1.3377 2.5502 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2627 2.2767 -0.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1469 2.5642 -1.1296 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6924 0.8302 -0.1248 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2213 1.3963 0.1799 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0722 0.1374 -0.7331 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0832 2.2818 -0.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9741 0.9894 -0.9121 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3790 -0.2843 0.5776 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5982 0.9315 1.4236 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0665 -0.0819 0.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7156 0.4052 -0.9722 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8546 -0.2928 -1.8184 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4639 -1.4189 0.7274 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1130 -0.9317 -0.9698 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4700 -1.1307 0.7548 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4872 -1.8438 -0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9402 -1.1391 -1.6122 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2479 -1.5585 -0.3239 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1912 -4.0271 0.7749 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9423 2.5595 0.8833 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1278 2.9123 -0.3553 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4595 2.2991 -2.1456 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9094 3.6334 -1.1185 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8555 0.8923 -1.2687 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7151 1.3358 -1.9112 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2696 0.2369 1.3917 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2092 1.1060 -1.6402 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6223 0.0296 -2.8310 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9357 -2.0734 1.4123 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9103 -1.2571 -1.6326 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7200 -1.4654 1.7610 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5339 -1.4615 -2.4633 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1425 0.9838 3.4497 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1478 1.5244 2.4279 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6263 -5.0233 0.6440 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1277 -4.1075 0.5254 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -3.7430 1.8204 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 12 2 0 0 0 0 3 22 1 0 0 0 0 3 25 1 0 0 0 0 4 8 1 0 0 0 0 4 12 1 0 0 0 0 4 30 1 0 0 0 0 5 14 2 0 0 0 0 5 15 1 0 0 0 0 6 15 1 0 0 0 0 6 39 1 0 0 0 0 6 40 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 16 2 0 0 0 0 9 17 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 15 2 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 11 18 1 0 0 0 0 13 31 1 0 0 0 0 14 21 1 0 0 0 0 16 19 1 0 0 0 0 16 32 1 0 0 0 0 17 20 2 0 0 0 0 17 33 1 0 0 0 0 18 23 2 0 0 0 0 18 34 1 0 0 0 0 19 22 2 0 0 0 0 19 35 1 0 0 0 0 20 22 1 0 0 0 0 20 36 1 0 0 0 0 21 24 2 0 0 0 0 21 37 1 0 0 0 0 23 24 1 0 0 0 0 23 38 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 M END > 53299593 > 0.8 > 1 8 14 12 17 32 20 11 29 4 19 24 7 10 22 2 16 3 15 33 23 27 25 5 6 18 9 21 13 30 31 26 28 > 35 1 -0.18 10 0.09 12 0.54 13 -0.15 14 0.31 15 0.41 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.08 23 -0.15 24 0.18 25 0.28 3 -0.36 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 0.4 4 -0.73 40 0.4 5 -0.62 6 -0.9 7 0.14 8 0.3 9 -0.14 > 6 > 9 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 acceptor 1 6 cation 1 6 donor 6 11 14 18 21 23 24 rings 6 5 10 11 13 14 15 rings 6 9 16 17 19 20 22 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 9 > 032D498900000001 > 83.5738 > 45.703 > 10074138 170 16772404911306717361 10254770 206 16457120845153339394 10319926 262 15122971520195362029 10622 236 18340199687602802602 10928967 22 18273211980641230694 11069576 57 18334583451581058838 11135609 201 8789440431948021326 11409948 35 18409445921969526895 11763715 3 18340226114985299372 11991303 11 17899137114187696949 12107183 9 18270695160361123657 12596602 18 17704355459856584592 12633257 1 15482662507168450068 13533116 47 18271247252098799129 1361 2 18336548334025114634 13911987 19 17610926842556481652 13955234 65 17911514617128749601 14251757 17 17749100106374905569 14251764 38 11893345324741681446 14429115 67 18272933829731368572 14429380 30 18191303785079802466 14480069 147 18123465248948826311 14508693 111 16269085011985164167 14848178 5 18341603806953470802 14848178 96 9006762177995813382 15163728 17 13335016050054196577 15475509 35 17914331531770084043 15475509 8 17313377934213790797 17134984 74 18193552500431391679 17349148 13 18059863886690022999 17492 89 18410290268587031398 1813 80 18059582420393463085 19315092 285 18131066031138990376 20567600 247 18196929092630554039 20645477 70 18114743853638724684 20715895 44 9223242835801870598 20775438 99 18048017855645037786 20775530 9 18272922804787833038 21285901 2 17458895045826018725 21344244 181 17750234871733110203 21585483 132 17842822589814056431 21703447 108 18343011233767717264 23366157 5 16769564065566824313 23559900 14 17242173667777159821 23569914 152 17905005255405834039 314194 84 18341049734897780511 33382 64 18338237193076108397 345986 75 17846500339563367145 3472631 163 10881396543421091835 34797466 226 16660646314542494063 351380 3 18130793390282272711 3729539 64 18334292080942337827 397830 11 10447654656115398813 4017518 198 15304457674697932218 44062 13 18263639559231636965 46194498 28 17459469034072023181 463206 1 18337954622350305619 59682541 52 18263347227247132031 6034566 193 9078530642908259898 7970288 3 18411980252008094318 960060 61 17894633660366817148 > 489.68 14.17 3.78 1.56 5.87 1.76 0.35 14.09 -3.36 -4.41 0.41 1.11 -0.33 -1.11 > 1053.795 > 271.7 > 2 5 10 $$$$