4351179 -OEChem-04192413093D 48 51 0 0 0 0 0 0 0999 V2000 7.3130 0.2583 -0.1126 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.2775 -1.9423 -0.2517 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.8479 2.2865 -0.4202 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4793 -2.7496 0.7468 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2797 -3.2484 0.3797 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7915 -1.7880 -1.6098 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2398 1.8334 0.1480 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5180 -0.8207 0.7573 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5298 2.2386 1.3254 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0631 2.5674 -1.0818 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3313 3.7302 1.5885 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1423 4.0644 -0.8584 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6536 4.5605 0.3474 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1089 0.7817 0.1731 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8248 -0.4968 0.4552 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5276 1.1327 -0.1511 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5474 0.0627 -0.1409 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8057 -1.6000 0.4786 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2013 -1.2541 0.1626 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8789 0.3785 -0.4397 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1803 -2.2548 0.1683 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9386 -1.3358 -0.2134 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8534 -0.6204 -0.4334 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5047 -1.9346 -0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8059 -1.8058 0.7567 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3385 -0.4034 -1.1543 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1160 -1.3275 0.7870 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6486 0.0747 -1.1239 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5373 -0.3874 -0.1533 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5950 2.0356 1.1592 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2207 1.6841 2.2199 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5610 2.2312 -1.9186 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1036 2.3702 -1.3684 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9647 4.0485 2.4239 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7097 3.9135 1.8832 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2051 4.2795 -0.6987 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1635 4.6160 -1.7545 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4263 5.6156 0.5354 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7268 4.4947 0.1308 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1037 -0.0296 1.0396 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1783 1.3953 -0.6797 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9318 -3.2865 0.4018 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8852 -0.3726 -0.6655 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2647 -2.7106 -0.1258 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4946 -2.5314 1.5016 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6588 -0.0253 -1.9116 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7955 -1.6966 1.5509 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9603 0.8087 -1.8625 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 5 2 0 0 0 0 2 6 2 0 0 0 0 2 8 1 0 0 0 0 2 22 1 0 0 0 0 3 16 2 0 0 0 0 4 18 2 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 8 40 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 13 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 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 17 19 1 0 0 0 0 17 20 2 0 0 0 0 18 19 1 0 0 0 0 19 21 2 0 0 0 0 20 23 1 0 0 0 0 20 41 1 0 0 0 0 21 24 1 0 0 0 0 21 42 1 0 0 0 0 22 25 2 0 0 0 0 22 26 1 0 0 0 0 23 24 2 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 25 27 1 0 0 0 0 25 45 1 0 0 0 0 26 28 2 0 0 0 0 26 46 1 0 0 0 0 27 29 2 0 0 0 0 27 47 1 0 0 0 0 28 29 1 0 0 0 0 28 48 1 0 0 0 0 M END > 4351179 > 0.8 > 1 8 5 9 14 4 13 10 15 6 7 12 11 16 3 2 > 35 1 -0.11 10 0.37 14 0.11 15 0.21 16 0.47 17 0.09 18 0.47 19 0.09 2 1.45 20 -0.15 21 -0.15 22 -0.01 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.11 3 -0.57 4 -0.57 40 0.42 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.65 6 -0.65 7 -0.84 8 -0.75 9 0.37 > 5.2 > 11 1 1 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 8 donor 6 14 15 16 17 18 19 rings 6 17 19 20 21 23 24 rings 6 22 25 26 27 28 29 rings 6 7 9 10 11 12 13 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 004264CB00000001 > 73.812 > 55.864 > 10580692 12 18410855448942230410 10670039 82 18339094679529328262 10675989 125 17471004780043741661 10906281 52 18339380594690274419 10930396 42 18194657446152685936 1100329 8 18267024044926756030 11578080 2 17097186373975338215 11963148 33 17258775348780848303 12156800 1 16373216318178599716 12166972 35 17894916230744577334 12236239 1 17676202451046730490 12516196 113 18413670222928162138 12788726 201 18335137536521787338 13140716 1 18412829070968987792 13402501 40 18341327877153884416 13540713 4 17972030612393600587 13782708 43 17345771672545138766 14068700 675 18130784590442928809 14394314 77 18409170974129523569 14787075 74 18334013882513776323 14790565 3 17475799749852552889 15131766 46 15480665816355395698 15439362 3 18121214557083397293 15927050 60 17621319465068315940 15961568 22 18410860945508313518 167882 2 18049445043238613813 17899979 19 18189905386815048052 17980427 23 17774738514585600177 18336668 15 18041001760278276756 19611394 137 18043544999768073458 20511986 3 17895461575289948374 20642791 105 17900524697570909360 20642791 178 18188225268232484645 20642791 239 18044116741476792420 20715895 44 17682107773412231221 21033648 29 17203033115581207611 21049683 271 18334580191358482981 21344244 246 17907847758935069527 2260408 40 17416436262581230011 23352939 185 18343586239587940537 23402539 116 18409443674482624447 23557571 272 18270687441697893158 23559900 14 18337945822648001441 24771750 20 18046637973363396725 283562 15 18337957775288571048 3004659 81 18113617894008131878 3178227 256 18262816107591896323 3298306 158 17836372914286085932 335352 9 18409724063818403383 4280585 95 18336539503629843403 469060 322 18340217288837471408 532947 4 18124315162440525560 57527585 103 17389423425911481234 6669772 16 17907578378032655508 6823239 73 18340756126395879288 9962374 69 18269549615606424783 > 573.16 12.58 4.63 1.11 8.85 5.68 0 -7.24 -1.6 -0.61 0.72 0.56 0.41 0.15 > 1226.823 > 321.9 > 2 5 10 $$$$