60160281 -OEChem-05042400393D 41 43 0 0 0 0 0 0 0999 V2000 -7.6858 0.0298 0.2251 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3725 0.0112 -1.5330 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7626 0.7222 -0.0238 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6075 1.2420 0.3779 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8870 -0.7559 -0.2773 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5353 -0.6938 0.6425 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1125 0.9903 0.1886 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6081 0.9867 -1.1748 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7164 0.2317 1.2456 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0447 1.4934 -1.0416 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1430 0.7753 1.3078 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5284 0.4557 0.0845 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9213 0.0152 -0.3827 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7377 0.4879 0.1928 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2616 -0.7547 -0.2158 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0944 0.7772 0.3433 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1790 -1.7817 -0.4951 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7329 -1.4749 0.4265 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9935 -0.2565 0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5460 -1.5140 -0.3508 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9273 -0.6108 0.6598 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8692 -0.3763 -0.2607 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1766 2.0380 0.5179 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0620 1.6099 -1.8932 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6202 -0.0326 -1.5830 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7433 -0.8381 1.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2430 0.3215 2.2307 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0563 2.5451 -0.7321 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5474 1.4323 -2.0117 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6975 0.2278 2.0675 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1365 1.8266 1.6207 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5813 2.2075 0.6779 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1864 -0.6702 1.5897 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4269 1.7587 0.6641 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8411 -2.7620 -0.8157 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7240 -2.2981 1.1478 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7196 -1.9019 -0.5819 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2575 -2.3082 -0.5667 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0398 -0.1606 1.6431 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7192 0.2559 -0.0282 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8103 -0.8056 -1.2547 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 13 2 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 3 13 1 0 0 0 0 4 12 1 0 0 0 0 4 14 1 0 0 0 0 4 32 1 0 0 0 0 5 12 2 0 0 0 0 5 15 1 0 0 0 0 6 13 1 0 0 0 0 6 18 1 0 0 0 0 6 33 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 23 1 0 0 0 0 8 10 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 11 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 19 2 0 0 0 0 16 34 1 0 0 0 0 17 20 2 0 0 0 0 17 35 1 0 0 0 0 18 21 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 20 1 0 0 0 0 20 38 1 0 0 0 0 21 22 2 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 M END > 60160281 > 0.8 > 1 34 19 18 37 10 6 31 32 24 25 5 3 36 11 17 13 12 21 35 15 20 26 27 28 7 23 2 30 33 4 16 38 22 14 29 9 8 > 28 1 -0.18 10 0.3 11 0.3 12 0.01 13 0.69 14 -0.15 15 0.23 16 -0.15 17 -0.15 18 0.44 19 0.18 2 -0.57 20 -0.15 21 -0.29 22 -0.3 3 -0.66 32 0.27 33 0.37 34 0.15 35 0.15 38 0.15 39 0.15 4 0.03 40 0.15 41 0.15 5 -0.57 6 -0.73 7 0.18 > 6.2 > 8 1 2 acceptor 1 22 hydrophobe 1 4 donor 1 6 donor 3 4 5 12 cation 5 4 5 12 14 15 rings 6 14 15 16 17 19 20 rings 6 3 7 8 9 10 11 rings > 22 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 0395F91900000001 > 30.7625 > 40.703 > 10 15 16343979226322688568 10299344 5 18408324380598999034 106641 1 15051725413294342854 10670039 82 13551461545427563150 11315181 36 18201721764873234145 11524674 6 16702299070408920815 11796584 16 18202004356040664951 12236239 1 18259705623097797725 12516196 113 18342173363262971264 12730499 353 14418131824866916273 13288520 33 18412261744686185849 13540713 4 14978575884141463944 13668630 136 17748547034851884346 13685833 64 18408322181417371122 13885169 127 18271525304060512521 13968360 50 14056712427706629016 14123256 10 12612753510150734067 14251752 14 17967808315073577133 14251764 18 18343865523930921596 14251764 46 16877662357861255747 14341114 328 10519988153687087222 15183329 4 17821726134981651530 15301273 46 16128664033414421284 15716309 27 17846494838100416734 16120349 18 18337668715558442628 17834072 8 15574435418877278850 17857418 61 18411135835619949738 18006028 8 18060698385929946520 20612939 158 17095531716302472060 21095086 128 16588026831883008875 21150785 3 15646773392364183186 21267235 1 18113339721887600209 21637258 2 18336255795697452166 21792961 116 13479131259779338664 221357 26 16370722630175253532 22224240 67 14189570836784583196 23035841 295 18335139795801055251 23402539 116 17917989504171612349 23522609 53 18119279261562320060 23559900 14 18269831081359802153 23622692 88 16128370493690044276 26918003 58 16702304576931117539 2838139 119 8142080953693278986 28498 318 18334290938417201063 29717793 49 17894632547880369588 3004659 81 18334856130301294336 3009799 131 15864070975558815172 335352 9 18413103970809242901 351380 3 18259980466354879138 4073 2 18188773984563891498 4325135 7 18408886240242468612 5104073 3 17987804141279597011 5283156 175 18260268534158896164 559249 180 18410008832623806983 59682541 35 15697990868979820290 59755656 215 18343023264281719487 > 428.83 20.36 1.42 1.05 9.15 0.25 0.05 7.47 -0.75 -0.44 0.15 0.87 -0.17 -0.9 > 899.987 > 243.1 > 2 5 10 $$$$