51524824 -OEChem-05122420383D 56 59 0 0 0 0 0 0 0999 V2000 -2.6764 -1.6303 0.5436 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.6189 -1.6711 -0.1280 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0563 -1.6944 1.7463 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1161 2.8852 0.6506 O 0 5 0 0 0 0 0 0 0 0 0 0 -4.3050 3.0015 0.1089 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9671 0.4028 -0.3228 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4131 -0.1283 0.8851 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9028 0.3215 0.9684 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7546 -0.4423 -0.8757 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8558 0.6549 -0.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5010 0.1161 0.0743 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5661 -0.9748 -0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7916 1.1946 -0.7059 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5681 -0.9899 1.1451 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7464 1.2228 0.4126 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2834 -1.2428 0.1455 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3149 -2.2790 -0.1354 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3173 0.8545 0.3632 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2256 -0.0273 -0.7354 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4514 -0.6586 -2.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9661 0.4166 -1.3908 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2486 0.0270 0.6364 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1222 -0.5877 1.2314 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3443 0.1007 -0.8735 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2393 2.3826 0.3752 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1781 1.1297 -0.4362 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7872 -1.2213 -0.8318 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4551 0.8368 0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0640 -1.5143 -0.3528 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8980 -0.4852 0.0845 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8072 1.4991 -0.9437 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2989 1.0098 0.6907 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4192 -1.5788 0.3102 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1210 -1.4629 -0.8871 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3365 0.7868 -1.6186 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0857 2.2293 -0.9202 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2480 -2.0192 1.3368 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0400 -0.6212 2.0645 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1266 1.7769 1.2793 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8703 1.7547 0.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3160 -3.0554 0.6363 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1465 -2.7618 -1.1035 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5031 0.0804 0.3196 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4296 0.9195 -1.2463 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8881 -0.7960 -1.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6890 0.2345 -2.9549 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3985 -0.8988 -2.5455 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0341 -1.4990 -2.7611 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6990 -0.2592 -2.2151 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0180 1.4139 -1.8503 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6947 1.3135 0.9849 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8448 2.1638 -0.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1578 -2.0335 -1.1852 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1044 1.6379 0.3839 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4105 -2.5432 -0.3241 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8924 -0.7133 0.4567 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 22 1 0 0 0 0 2 9 1 0 0 0 0 2 17 1 0 0 0 0 3 23 2 0 0 0 0 4 25 1 0 0 0 0 5 25 2 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 21 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 7 23 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 8 51 1 0 0 0 0 9 10 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 10 11 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 16 2 0 0 0 0 11 18 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 15 1 0 0 0 0 13 35 1 0 0 0 0 13 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 17 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 22 2 0 0 0 0 18 25 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 24 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 26 28 1 0 0 0 0 26 52 1 0 0 0 0 27 29 2 0 0 0 0 27 53 1 0 0 0 0 28 30 2 0 0 0 0 28 54 1 0 0 0 0 29 30 1 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 M CHG 1 4 -1 M END > 51524824 > 1.2 > 1 34 30 22 27 35 47 31 15 21 44 38 20 41 18 24 25 42 43 16 26 40 45 51 28 33 3 19 23 50 37 17 32 36 29 4 14 39 6 12 9 48 10 7 46 5 49 11 13 8 2 > 34 1 -0.08 10 0.18 11 -0.18 12 0.27 13 0.27 14 0.3 15 0.3 16 -0.14 17 0.46 18 -0.23 2 -0.56 21 0.41 22 0.1 23 0.69 24 -0.14 25 1.03 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 4 -0.9 5 -0.9 51 0.37 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.81 7 -0.66 8 -0.49 9 0.28 > 8 > 12 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 8 donor 3 4 5 25 anion 3 9 19 20 hydrophobe 5 1 11 16 18 22 rings 6 2 9 10 11 16 17 rings 6 24 26 27 28 29 30 rings 6 6 7 12 13 14 15 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 031234D800000001 > 83.202 > 61.019 > 10 15 9727637206463798135 10299344 5 11312056548276643306 10554248 39 17240494602643388078 106641 1 11887953255167651814 10670039 82 18335417950620606273 10674148 151 17917714591873093531 11135926 11 18041001717861411947 11181472 205 13912597213961007118 11315181 36 18113905978375119097 11719270 70 18273216387989917014 12082328 90 18201438043122264356 12107698 1 18272090512977113212 12643181 29 17775283902439581343 12741549 16 16343985806371083057 13540713 5 18046620110694477153 13673619 4 16989124262120598729 13685833 64 15267345123895381722 14118638 360 18336826394697679082 14251764 18 11095883769904198850 14931854 50 18261385638009802277 15142383 8 14996002151957603236 15183329 4 17603588522043021010 15301273 46 9439412324166056330 15419008 47 17775562040231945824 15461852 350 18343029883142580364 1577012 14 18187363169010691785 18603816 31 16200140033225102207 18681886 176 18412821413094702416 20105231 36 18265055903231315667 2026 5 17631741456932434878 21033648 29 12613325338519137452 21150785 3 18060137643974492638 21315763 28 18412547592324660708 21792961 116 18187366554531721291 22122407 14 14851614279853909301 22224240 67 12175625075196412724 23559900 14 18339077223938770489 2838139 119 15864350280886192127 3004659 81 18334572468970049681 3044373 193 17774996939027208800 3178227 256 12823294607298657638 335352 9 18040160609352751670 4093350 32 13623797329240872936 4353968 344 18261670364603635036 44880568 143 18201169758755751060 474113 269 17386276594892244410 504579 68 18259980474585948559 5758199 1 11600005440888304828 59682541 35 13542459870117981526 9689198 14 12035736422913756110 9962374 69 15554152762076013525 999808 66 14189577455244738485 > 582.82 27.48 2.2 1.27 29.26 0.99 -0.3 -4.55 -10.56 -2.31 0.36 -0.82 -0.27 -0.65 > 1232.705 > 327.4 > 2 5 10 $$$$