49783424 -OEChem-05032416323D 41 42 0 0 0 0 0 0 0999 V2000 -5.8594 2.4194 0.7419 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.1284 -2.9407 0.1705 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.1616 -0.8828 -0.7510 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0758 1.8689 -0.2323 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0147 -0.3421 -0.0459 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4743 0.2250 -0.7202 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7086 -0.3870 -0.3757 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6163 1.1023 -0.8353 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2840 1.3179 0.5279 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6243 0.5759 -1.8646 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0684 0.0890 0.9897 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4098 -0.6292 -1.3473 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3859 -0.5191 0.1368 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9259 -0.2375 1.5163 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8117 0.6840 -0.4213 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4099 -0.5099 1.5541 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0965 -0.3461 -0.1062 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8410 -1.5257 -0.1012 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7206 0.8738 0.1545 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0894 0.9142 0.4202 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2098 -1.4853 0.1644 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8340 -0.2653 0.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2444 2.0719 -1.1894 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9788 2.1640 0.4461 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5408 1.5857 1.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1176 0.3113 -2.8001 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3345 1.3797 -2.0985 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3917 -0.7520 1.1813 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5677 0.3182 1.9325 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1751 -0.9077 -2.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7549 -1.4986 -1.2197 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6214 -0.7769 -0.7903 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4212 -0.8825 2.2428 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7412 0.8114 1.7701 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9549 0.1283 0.8498 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8042 -0.3111 2.5560 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6343 -1.5538 1.3091 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3256 -1.3113 -0.5575 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3531 -2.4766 -0.3046 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1986 1.8204 0.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9016 -0.2338 0.6321 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 21 1 0 0 0 0 3 13 2 0 0 0 0 4 15 2 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 8 1 0 0 0 0 6 15 1 0 0 0 0 6 32 1 0 0 0 0 7 15 1 0 0 0 0 7 17 1 0 0 0 0 7 38 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 23 1 0 0 0 0 9 11 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 12 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 14 1 0 0 0 0 14 16 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 21 1 0 0 0 0 18 39 1 0 0 0 0 19 20 2 0 0 0 0 19 40 1 0 0 0 0 20 22 1 0 0 0 0 21 22 2 0 0 0 0 22 41 1 0 0 0 0 M END > 49783424 > 0.8 > 1 32 43 26 51 7 45 22 53 25 21 54 3 39 17 36 30 42 15 38 49 31 52 4 35 37 14 56 11 24 9 28 44 59 50 18 58 13 2 55 8 16 27 12 23 48 60 33 34 19 47 6 46 10 20 29 5 40 57 41 > 24 1 -0.18 11 0.3 12 0.3 13 0.57 14 0.06 15 0.69 17 0.12 18 -0.15 19 -0.15 2 -0.18 20 0.18 21 0.18 22 -0.15 3 -0.57 32 0.37 38 0.37 39 0.15 4 -0.57 40 0.15 41 0.15 5 -0.66 6 -0.73 7 -0.55 8 0.3 > 7.2 > 7 1 16 hydrophobe 1 3 acceptor 1 4 acceptor 1 6 donor 1 7 donor 6 17 18 19 20 21 22 rings 6 5 8 9 10 11 12 rings > 22 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 02F7A28000000001 > 42.3603 > 35.573 > 10 15 17632005417226742128 10299344 5 18040156210456992346 10319926 262 18272082816537682737 10912923 1 18114191868958044501 11315181 36 18335138713569549249 11315621 246 10737584842446707041 11545043 162 18273214214287344849 12236239 1 17967536774192847564 12596602 18 18343300379375754800 12616971 3 17676498241323102933 12670543 26 11746929872277114820 13073987 5 18336832012794671573 13403585 85 17918273130220264585 13668630 136 16225766341674497131 13862211 1 17822005419825715098 14251751 18 18412826897366947347 14251752 14 17168136806669011997 14251764 18 18260266382533346110 14341114 176 17275386504343338322 14528608 73 10303808774329534774 15021287 119 17022911120745369045 15183329 4 12107776390120869620 15188451 53 18340201994664645095 15301273 46 17847063256090505380 15326921 28 17903912263122577257 15348495 7 17988357169283661771 15461852 350 17418085538585981013 17093844 174 18411696574319276689 17844677 252 18341902930520681945 17857418 61 18113617902276410447 19489759 90 18272934917170315225 19784866 140 15213297513077414756 20028762 73 18334010618776975114 20526848 3 12391515317060608458 21130935 74 18413106139546954426 21315763 178 17967811617792631986 21637258 2 17603859010145079414 22061861 79 14562530682441717626 221357 26 14056996126969957342 22224240 67 16988552520870346934 23035841 295 17749107777276141322 23081809 10 17894639170408827236 23522609 53 17823727224728007548 23559900 14 18130799918949385557 2767999 5 12679460880808383730 2838139 119 11815892388100978618 3004659 81 18188220861627284996 312425 54 18341332197558915458 3383291 50 18335703909739223883 3472631 163 11815602126185215034 351380 3 17676483947566316706 397830 11 18059283383474346832 4214541 1 18412269432904654957 5104073 3 18269567181568543617 559249 180 18260828203168922339 573450 72 18335704957889454653 59682541 52 12757415143253644152 > 429.81 19.81 2.04 1.28 8.84 0.34 0.11 6.61 -7.37 -5.07 -0.23 2.32 -0.07 -0.68 > 869.208 > 251.1 > 2 5 10 $$$$