1212808 -OEChem-05082411243D 53 55 0 1 0 0 0 0 0999 V2000 1.4415 2.2542 0.0900 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2393 2.8418 -1.6559 S 0 0 0 0 0 0 0 0 0 0 0 0 5.3288 1.5159 0.6308 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0491 -1.9635 -0.5141 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8691 -2.5947 0.7290 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9384 -0.6630 0.9258 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6782 0.7003 0.0289 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9429 1.2201 -0.4691 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4105 0.2706 -0.0894 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2082 -0.6193 0.2849 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7243 -0.4013 0.2823 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9454 0.1734 0.1964 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9868 1.5521 0.1765 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2436 2.3545 0.1882 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6079 -0.3137 0.1478 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8618 -1.7509 -0.4228 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9104 0.5010 -0.0593 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6892 0.7132 0.0876 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2206 -1.7019 0.1634 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5822 1.5463 -0.6428 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3943 -3.3249 -0.5385 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6862 -3.4088 -1.3231 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5369 0.1836 0.2689 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0216 0.1676 0.2602 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7072 -1.0338 0.4404 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7309 1.3539 0.0723 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1019 -1.0489 0.4325 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1257 1.3388 0.0645 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8112 0.1372 0.2446 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3973 0.4925 -1.1662 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1489 -1.4851 -0.3828 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3087 -0.9807 1.3160 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7557 -0.5690 1.3671 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1757 3.1972 0.8828 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4775 2.7391 -0.8104 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8554 -2.1778 -0.2468 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1367 -2.4804 -0.0496 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7289 -1.6522 -1.5056 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8561 0.0107 0.1961 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8724 1.4430 0.4974 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9336 0.7386 -1.1284 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0825 -0.1822 0.3312 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5601 -3.6716 0.4874 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3707 -3.9477 -1.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5581 1.8248 -1.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0501 -4.4391 -1.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5416 -3.0396 -2.3438 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4583 -2.7822 -0.8659 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1720 -1.9689 0.5834 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2413 2.3172 -0.0341 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6358 -1.9845 0.5720 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6788 2.2633 -0.0731 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8971 0.1257 0.2403 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 18 1 0 0 0 0 2 20 2 0 0 0 0 3 9 1 0 0 0 0 3 14 1 0 0 0 0 4 19 1 0 0 0 0 4 21 1 0 0 0 0 5 19 2 0 0 0 0 6 23 2 0 0 0 0 7 18 1 0 0 0 0 7 20 1 0 0 0 0 7 42 1 0 0 0 0 8 20 1 0 0 0 0 8 23 1 0 0 0 0 8 45 1 0 0 0 0 9 10 1 0 0 0 0 9 11 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 16 1 0 0 0 0 11 17 1 0 0 0 0 11 33 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 21 22 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 25 49 1 0 0 0 0 26 28 2 0 0 0 0 26 50 1 0 0 0 0 27 29 2 0 0 0 0 27 51 1 0 0 0 0 28 29 1 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 M END > 1212808 > 1 > 1 10 36 19 31 37 13 11 34 24 15 48 43 29 46 44 35 17 2 28 40 21 14 39 23 26 25 30 27 3 49 42 7 38 4 9 16 5 32 47 45 20 8 22 33 12 41 18 6 > 32 1 -0.08 10 0.18 12 -0.18 13 -0.14 14 0.46 15 -0.09 18 0.1 19 0.81 2 -0.38 20 0.5 21 0.28 23 0.54 24 0.09 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.56 4 -0.43 42 0.37 45 0.37 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.57 7 -0.49 8 -0.49 9 0.28 > 9.8 > 10 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 3 11 16 17 hydrophobe 5 1 12 13 15 18 rings 6 24 25 26 27 28 29 rings 6 3 9 10 12 13 14 rings > 29 > 1 > 0 > 0 > 0 > 0 > 1 > 11 > 0012818800000001 > 86.5389 > 50.845 > 10050765 1 18053661657973396240 10165383 225 18343301465722976744 10835480 77 18264484002291249157 10906281 52 17896058627732066757 11135926 11 18411410697159440863 11421498 54 17131558228140164011 11524674 6 17846497049950870807 11578080 2 17201058534879503098 11719270 70 18341611503492927154 11963148 33 18113892771356771419 12838862 33 18339907269117564817 13402501 40 18334012791961107897 13533116 47 16877931703534124064 14117953 113 18408323276871590885 1454969 45 18408039619861420423 15297060 5 17632860850074625239 15849732 13 18407761447545703516 15927050 60 17690286327341651717 16087824 20 18411139104122080832 18608769 82 18407758135883272852 18681886 176 18411976987922308705 19611394 137 17897459491714199691 20028762 73 18201721743208857278 21197605 99 18337960116431525251 21267235 1 18410858737911252460 21344244 181 17846509084686975134 21583282 1 17532951599675282100 21781051 124 18188790425524763086 22224240 67 18343861130342817179 23559900 14 18337387262336286553 23569917 315 18342184383801796183 249057 3 18343584070903859548 3004659 81 17458345255837124877 3178227 256 18410018736116726448 335352 9 18412546530992946262 350125 39 18409728443925740420 4073 2 17968101979452323851 4093350 32 16916791734336221350 4340502 62 18273216408767829909 563151 248 17561359595290846935 59521120 56 17417803020217508999 59755656 215 18187366497863365194 59755656 520 18343294894724006399 6669772 16 18131355168158827742 9896288 288 17772760368097098408 > 571.07 20.53 3.23 0.91 5.98 1.66 -0.26 -0.9 3.18 -0.24 -1.15 0.3 -0.03 0.51 > 1184.324 > 327.7 > 2 5 10 $$$$