60185162 -OEChem-05042402083D 59 63 0 1 0 0 0 0 0999 V2000 -1.0885 -5.5126 1.0661 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3175 4.2505 1.5144 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5392 1.6137 -0.8784 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0976 3.2722 -0.5599 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4947 -2.1028 -0.5166 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6942 0.8125 0.2902 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2531 3.0868 0.0524 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6445 -4.2572 -0.5726 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6115 -0.4799 0.2853 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6301 -1.3029 -1.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1923 -1.6700 0.8589 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9795 -0.2965 0.9671 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1370 0.8823 0.1663 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6077 2.0369 0.2069 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0835 2.1665 0.3689 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5016 1.2201 -0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2601 -3.5257 -0.6919 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5441 2.6201 -0.0812 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4595 2.8524 1.6819 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9495 0.6865 -0.3164 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7171 0.5149 -0.1414 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3999 -4.3537 -0.1607 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7342 3.3365 -0.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6007 -0.6722 -0.2645 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9137 1.2202 -0.3198 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9203 2.6102 -0.3768 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9488 -0.6412 -0.9631 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6848 -1.9716 -0.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7518 -5.9303 1.0594 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4180 -5.1620 0.1279 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0382 4.6961 -0.6097 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4004 -0.7477 -1.9462 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5624 -1.8551 -1.2055 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4128 -2.3663 1.4560 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0703 -1.4165 1.4620 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8583 -0.0161 2.0206 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5498 -1.2269 0.9490 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4637 2.7642 -0.4697 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6993 -3.8486 -0.2645 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1954 -3.7394 -1.7675 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0127 4.0620 0.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5061 2.6559 1.9390 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8317 2.5237 2.5176 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7499 -0.5689 -0.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6725 4.4170 -0.2989 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9524 -1.4035 -0.7577 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7386 -0.9591 0.7838 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8448 0.6668 -0.4157 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5648 4.6674 2.3573 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8188 -0.3708 -2.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5887 0.1305 -0.5168 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1001 -2.7679 -1.3594 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6471 -1.9034 -1.4048 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8756 -2.2545 0.1521 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1497 -6.6922 1.7142 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4776 -5.2226 -0.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0618 5.0568 -0.7551 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4529 5.0456 -1.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6835 5.1186 0.3366 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 29 1 0 0 0 0 2 19 1 0 0 0 0 2 49 1 0 0 0 0 3 20 2 0 0 0 0 4 26 1 0 0 0 0 4 31 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 17 1 0 0 0 0 6 12 1 0 0 0 0 6 15 1 0 0 0 0 6 20 1 0 0 0 0 7 14 1 0 0 0 0 7 18 1 0 0 0 0 7 41 1 0 0 0 0 8 22 2 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 15 19 1 0 0 0 0 15 38 1 0 0 0 0 16 18 2 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 23 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 24 1 0 0 0 0 21 25 2 0 0 0 0 21 44 1 0 0 0 0 23 26 2 0 0 0 0 23 45 1 0 0 0 0 24 27 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 25 26 1 0 0 0 0 25 48 1 0 0 0 0 27 28 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 29 30 2 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 M END > 60185162 > 1 > 1 34 30 40 32 15 13 22 31 12 5 38 33 14 36 6 11 18 39 17 35 29 28 10 7 3 27 23 16 20 37 21 24 4 26 25 2 9 19 8 > 35 1 -0.08 10 0.21 11 0.21 12 0.3 13 -0.16 14 -0.33 15 0.48 17 0.45 18 -0.15 19 0.28 2 -0.68 20 0.57 21 -0.15 22 0.2 23 -0.15 24 0.06 25 -0.15 26 0.08 29 -0.11 3 -0.57 30 0.08 31 0.28 4 -0.36 41 0.27 44 0.15 45 0.15 48 0.15 49 0.4 5 -0.69 55 0.15 56 0.15 6 -0.66 7 0.03 8 -0.57 9 0.16 > 8.2 > 14 1 2 acceptor 1 2 donor 1 28 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 cation 1 7 cation 1 7 donor 1 8 acceptor 4 5 9 10 11 rings 5 1 8 22 29 30 rings 5 7 13 14 16 18 rings 6 16 18 21 23 25 26 rings 6 6 9 12 13 14 15 rings > 31 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 03965A4A00000001 > 77.0841 > 71.23 > 10050765 1 18337674226502188716 10074138 170 17906971293010748738 102385 1 18268145551625516784 10411042 1 17761211420218220274 11763715 3 17757855676354861206 11991303 11 18187376384883823414 12202916 173 17844240728037705086 12422481 6 17840327810493312819 12788726 201 17757258645919751000 13140716 1 18196078066013675096 13540713 4 18130223878610788176 13690498 29 18125744498177575390 13692114 37 18339061749756652177 13785724 45 17834693959814557831 138480 1 17258210766733280263 140371 6 17255404245643751130 14790565 3 18339364050197175588 14866123 147 18410293601492995098 15042514 8 18338804527637848622 15484559 13 18127676154838148605 15927050 60 18338796702218524198 16087824 20 18049719917958398951 17909252 39 17907023129387722674 18681886 176 18261956250291069696 19301676 85 17764891095618303350 19301679 30 17905033004756905762 19319366 153 18051128086513824447 19591789 44 18411979156759356381 20775438 99 17839989130440199676 21478907 32 18122909999312174766 21703447 108 18052247686305160290 22223350 30 18342735239368892104 23366157 5 17472707922668871677 23559900 14 17330259581568028329 283562 15 17768252311148099928 3103668 31 18335135453922026407 3383291 50 18051132489536576898 38695281 34 18265336092671958783 4058900 60 18122632652073056477 513202 73 18263096559454650826 6138700 20 18125443004247144420 6679774 75 18044924676265038866 70251023 43 18050012383329217434 9658208 31 18341323436099905672 > 604.28 10.1 9.25 1.09 9.88 15.65 -0.25 -7.45 4.11 -11.78 -2.34 0.64 -0.05 2.18 > 1297.098 > 339.9 > 2 5 10 $$$$