4289208 -OEChem-05052400323D 42 45 0 0 0 0 0 0 0999 V2000 -2.7687 1.9588 -0.7026 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7172 2.1027 0.7077 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2734 -0.2353 2.8339 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7888 -0.0085 -0.2947 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3737 0.4496 1.7665 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6499 -2.7615 -0.1758 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1741 -2.3895 -0.3199 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4331 -1.6485 0.5211 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0073 -1.0294 -0.9932 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2222 -0.3077 -0.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1615 1.1568 0.1514 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7150 1.2899 -0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8199 0.8374 0.9064 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5687 0.9340 0.7123 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2339 1.8709 -1.2287 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0510 1.5588 -0.4465 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1404 2.0159 -1.4143 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3288 -0.4704 0.5271 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4421 0.3234 -0.6161 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6721 -0.0294 1.7775 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9059 -1.7506 0.5459 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1283 -0.1754 -1.7334 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5792 -2.2399 -0.5724 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6906 -1.4518 -1.7126 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0792 -2.9429 -1.1688 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7446 -3.6942 0.3912 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6532 -3.1594 -0.8997 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7114 -2.3623 0.6745 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -1.5734 1.5632 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4999 -1.8968 0.5393 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3906 -1.0736 -2.0205 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9418 -0.8162 -1.0734 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7150 0.4941 0.3819 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6430 -0.3220 -1.1889 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2098 0.3826 1.8161 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9174 2.2334 -1.9919 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4901 2.5096 -2.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9006 0.3848 2.6655 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8325 -2.3829 1.4278 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2332 0.4236 -2.6357 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0182 -3.2329 -0.5516 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2170 -1.8278 -2.5849 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 19 1 0 0 0 0 2 11 2 0 0 0 0 3 20 2 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 14 1 0 0 0 0 5 20 1 0 0 0 0 5 38 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 13 35 1 0 0 0 0 14 16 2 0 0 0 0 15 17 2 0 0 0 0 15 36 1 0 0 0 0 16 17 1 0 0 0 0 17 37 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 2 0 0 0 0 19 22 2 0 0 0 0 21 23 1 0 0 0 0 21 39 1 0 0 0 0 22 24 1 0 0 0 0 22 40 1 0 0 0 0 23 24 2 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 M END > 4289208 > 0.6 > 1 12 18 3 14 6 11 17 16 13 15 7 5 8 4 19 2 10 9 > 29 1 -0.2 10 0.3 11 0.54 12 0.09 13 -0.15 14 0.12 15 -0.15 16 0.1 17 -0.15 18 0.09 19 0.1 2 -0.57 20 0.54 21 -0.15 22 -0.15 23 -0.15 24 -0.15 3 -0.57 35 0.15 36 0.15 37 0.15 38 0.37 39 0.15 4 -0.66 40 0.15 41 0.15 42 0.15 5 -0.55 9 0.3 > 3.6 > 7 1 2 acceptor 1 3 acceptor 1 5 donor 6 12 13 14 15 16 17 rings 6 18 19 21 22 23 24 rings 6 4 6 7 8 9 10 rings 7 1 5 14 16 18 19 20 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 004172B800000001 > 84.7239 > 35.537 > 10928967 22 18340222807554481134 11135609 201 8212982961063019430 11405975 8 18271526403277065993 11578080 2 17988348352376063337 11595378 159 15267061424114958562 11796584 16 17917992784961923055 12363563 72 18187090554630510492 12390115 104 10591752225518097896 12596599 1 17845103882381386326 12596602 18 17132110256382082954 12633257 1 17845949432650595250 12824470 246 17917432072786695627 12892183 10 15698001799586757660 13103583 49 17632028454787817616 13544653 18 18410859858375464364 13583140 156 16773508872067028112 14341114 328 16558760064937929265 14848178 5 18342733005548456942 14848178 96 9511461095982773790 15163728 17 13407068138012772011 15209294 21 11239998966454035757 15475509 35 17483398904620136707 17349148 13 18202006555153357138 17357779 13 18040157305467904980 17857418 61 18342173358514277578 19141452 34 18265901250328708685 19377110 9 16845003624026766576 200 152 18343299262515718456 20028762 73 18060414704005340590 20645477 70 18115024237582718844 21033650 10 16805875187343134957 21503847 285 8718562613622634014 21756936 100 8214135253105720710 22182313 1 16807023249286849765 22393880 68 18041828545909670159 22849339 104 16153713167305707667 23379529 103 17971194974476212091 23559900 14 18337658785008647632 2838139 119 10953745521331886294 339767 52 17560793312648713519 3459 110 10519690229186132063 3472631 163 10666041772943430695 392239 28 16271343293363803990 46194498 28 16517396480334748134 463206 1 18269272537942820407 4921388 177 16805900510554428441 5104073 3 18131910459773590128 59755656 520 18121772843108985453 9709674 26 18114183068137661357 > 476.06 11.78 2.78 1.72 6.4 0.7 -0.72 8.53 1.55 1.25 0.7 -2.26 0 0.11 > 1027.926 > 259.7 > 2 5 10 $$$$