60763 -OEChem-04192422293D 49 52 0 1 0 0 0 0 0999 V2000 5.0241 3.1756 -0.6113 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5220 -1.3927 0.3818 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0134 2.3254 1.0724 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4347 -0.5077 -0.9351 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5585 0.2858 0.1280 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1898 0.9439 -0.8507 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1529 -0.9635 0.4386 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8238 1.3646 0.4796 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7994 0.0969 1.3364 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6584 1.1274 -0.8407 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6176 -0.9819 0.5852 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9821 0.3972 0.3334 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7919 -0.8280 -1.3701 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3319 1.2750 0.5212 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7424 1.0249 0.2192 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4101 -2.4925 0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2555 -0.2568 0.1617 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8574 -1.9545 -0.0617 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5888 -0.5000 -0.1209 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6137 2.0874 -0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9344 -3.0618 -1.3141 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2831 -3.5566 1.1197 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4651 0.5436 -0.3593 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9672 1.8483 -0.3153 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6085 1.4962 -1.6995 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5414 -1.9678 0.6420 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8621 1.6834 0.3293 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2922 2.1926 0.9598 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2549 0.2482 2.2742 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8261 -0.1888 1.5944 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2487 0.7585 -1.7914 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4116 2.1958 -0.7980 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3408 -1.3317 1.5878 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2034 -1.7178 -0.1182 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1304 1.0038 1.2360 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9278 -1.9146 -1.4047 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9559 -0.4591 -2.3886 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5746 -0.4097 -0.7290 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2207 -0.5172 -0.3939 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3903 -2.3214 -0.9440 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4413 -2.1854 0.8360 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8873 -3.3795 -1.2516 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9794 -2.3023 -2.1029 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5408 -3.9190 -1.6240 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9275 -4.4183 0.9181 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5492 -3.1432 2.0994 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2480 -3.9065 1.2046 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2467 3.1116 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5114 0.3451 -0.5695 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 3 14 2 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 13 1 0 0 0 0 5 12 1 0 0 0 0 5 14 1 0 0 0 0 5 39 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 25 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 26 1 0 0 0 0 8 9 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 15 1 0 0 0 0 15 17 1 0 0 0 0 15 20 2 0 0 0 0 16 18 1 0 0 0 0 16 21 1 0 0 0 0 16 22 1 0 0 0 0 17 19 2 0 0 0 0 18 19 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 20 48 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 24 2 0 0 0 0 23 49 1 0 0 0 0 M END > 60763 > 0.8 > 1 24 18 22 15 6 21 20 11 17 23 10 7 25 8 16 19 3 2 9 13 4 5 12 14 > 21 1 -0.18 12 0.3 13 0.27 14 0.54 15 0.09 16 0.28 17 0.08 18 0.14 19 -0.14 2 -0.36 20 -0.15 23 -0.15 24 0.18 3 -0.57 39 0.37 4 -0.81 48 0.15 49 0.15 5 -0.73 6 0.27 7 0.27 > 4.8 > 8 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 donor 3 16 21 22 hydrophobe 5 2 16 17 18 19 rings 6 15 17 19 20 23 24 rings 8 4 6 7 8 9 10 11 12 rings > 24 > 0 > 2 > 0 > 0 > 0 > 1 > 2 > 0000ED5B00000001 > 65.1121 > 40.694 > 10090160 65 18336825381370324428 10366900 7 18341046436616319305 10595046 47 18413386553792856093 10616163 171 18340207513328517607 10693767 8 18201446823053867454 11719270 70 18409439311502051400 12107183 9 17765722321680235369 12236239 1 17632581556244345080 12293681 160 17987248892424882496 12596602 18 16845288375731097667 12730499 353 18261965123365591968 12788726 201 17560533789429448305 13009979 54 17556867923399807626 13167823 11 18272367564506202535 13533116 47 18343295990573448179 13631057 29 17984417714180813607 13836976 161 18409731794300678228 13911987 19 18193288613683797124 14251757 17 18042400236316548833 14528608 73 18341051908009054508 14790565 3 18194409024596016012 14848160 33 18265893562231779719 15183329 4 18130214983875969221 15196674 1 18410576184443868563 15250474 111 18272641351592109055 15375358 24 18186240649263969667 15537594 2 18131072675189646237 15961568 22 17095526248814795532 17138139 8 17628615742489177063 17818456 19 17486221006874934185 17844677 252 18337115557866523725 18681886 176 16271645710194971993 200 152 18202561787467155641 20028762 73 18201715129350034022 20281475 54 18271520923299248593 20511986 3 18060124432380965593 20645477 70 18412262817900638718 21033650 10 15358825483136762764 21054139 6 18198896092666683718 21285901 2 18040986328824902557 21315759 148 17823156587447342393 21344244 181 17630911446101815710 21421861 104 18198639730205380264 21857420 4 13426998667383020901 221490 88 18335425616936529282 22393880 68 18272090538698827294 235170 7 17676199156969682511 23557571 272 16878221974487636613 23559900 14 18336540496025894706 239999 70 18271533018138209518 2871803 45 18410578362192604710 3004659 81 18336263436133217290 3060560 45 18336548313325517340 33824 294 18409449193942295954 4073 2 18260834843056435187 4280585 95 17764595318136148206 46194498 28 17822009856527101365 463206 1 18342734161010775639 5104073 3 18260832583566209705 5281201 14 18113901528762737469 543358 83 18339366240597958264 59682541 52 18125129729527773229 633830 44 18187360983547291809 7164475 11 18269276759848232120 8272917 22 18412551985337706884 9709674 26 18336268955282373691 > 474.08 12.33 3.49 1.1 10.8 1.61 -0.1 -2.89 -2.23 -5.74 -0.01 0.95 0.28 -0.64 > 1018.923 > 266.9 > 2 5 10 $$$$