10475874 -OEChem-04262423103D 50 51 0 0 0 0 0 0 0999 V2000 3.1007 1.4080 0.2728 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.9234 -0.5214 0.8894 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5031 0.8188 1.5493 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8571 1.6639 1.6691 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0179 2.2074 -0.4996 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9030 0.1595 2.1504 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3530 -1.8235 0.6975 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5095 1.5025 -0.5742 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0550 0.5674 -0.2969 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4537 0.5814 0.1312 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0620 2.9821 -0.4602 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7276 1.1998 -2.0594 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7562 1.9346 -0.2013 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3103 -0.0382 -1.6813 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5335 -0.2878 0.0981 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5633 -0.5013 0.2686 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2687 -0.6961 -1.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9573 -1.4497 -0.6696 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1339 -1.1995 1.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4590 0.4638 0.7172 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6107 -2.0413 -1.1462 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2612 -1.4330 -1.1648 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4760 -2.5446 0.9266 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7630 0.4806 0.2222 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2143 -2.9654 -0.1795 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1640 -0.4679 -0.7188 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8052 -0.4475 -0.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6413 3.2174 0.5222 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 3.2749 -1.2453 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9118 3.6637 -0.5929 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8036 0.1234 -2.2428 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9119 1.5831 -2.6780 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6332 1.6675 -2.4596 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6125 2.4127 0.7724 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4139 2.6106 -0.9830 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8262 1.8935 -0.3984 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9776 -1.0789 -1.7502 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7852 0.5157 -2.4586 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3554 0.0178 -1.9926 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3736 -0.0314 2.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5873 0.0057 -1.7714 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2743 -2.2147 -1.0275 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5693 -0.8976 1.9420 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1748 1.2063 1.4574 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1853 -2.3693 -2.0074 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5740 -2.1722 -1.8964 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1695 -3.2640 1.6804 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4669 1.2305 0.5711 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4809 -4.0126 -0.2878 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1796 -0.4552 -1.1036 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 8 1 0 0 0 0 1 15 1 0 0 0 0 2 6 2 0 0 0 0 2 7 2 0 0 0 0 2 9 1 0 0 0 0 2 16 1 0 0 0 0 3 10 1 0 0 0 0 3 40 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 14 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 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 17 2 0 0 0 0 15 19 1 0 0 0 0 16 18 2 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 17 41 1 0 0 0 0 18 22 1 0 0 0 0 18 42 1 0 0 0 0 19 23 2 0 0 0 0 19 43 1 0 0 0 0 20 24 2 0 0 0 0 20 44 1 0 0 0 0 21 25 2 0 0 0 0 21 45 1 0 0 0 0 22 26 2 0 0 0 0 22 46 1 0 0 0 0 23 25 1 0 0 0 0 23 47 1 0 0 0 0 24 26 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 M END > 10475874 > 0.8 > 1 4 6 2 5 7 3 > 33 1 1.2 10 0.28 15 -0.01 16 -0.01 17 -0.15 18 -0.15 19 -0.15 2 1.2 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 3 -0.68 4 -0.65 40 0.4 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.65 50 0.15 6 -0.65 7 -0.65 8 0.11 9 0.11 > 6 > 10 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 3 8 11 12 hydrophobe 3 9 13 14 hydrophobe 6 15 17 19 21 23 25 rings 6 16 18 20 22 24 26 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 009FD96200000001 > 85.9438 > 50.816 > 10498660 4 14996295707854670394 10622 236 17174044315659286994 10906281 52 17677340557635795508 11796584 16 18060703918180146295 11954058 11 17417819396494824118 12107183 9 18126573306216196161 12166972 35 18202285810059146521 12236239 1 17988926677673203609 12422481 6 17916589726652396893 12596602 18 17489868263111421658 12670546 56 18343863333782658297 12895836 83 14129639777706133938 12895837 130 12470366793605371894 13167823 11 18272368702630493735 13533116 47 18272088314006059547 13583140 156 17915742196260456203 1361 2 18410570712635122927 14022347 108 17167861967353723064 14251739 40 18343300379191209255 14251764 30 17843975741324853918 14341114 328 9295281742542516979 14429115 67 18273214192279913879 14931854 50 17968951769024130518 15183329 4 18409445865479785215 15475509 8 17459193976087533149 15664445 248 16950569917237284660 15788980 27 18131636694800939995 15848702 151 18335697260912388871 17349148 13 17775573035231554335 17492 54 17750823029081459582 17818456 19 18130233636138441329 17857418 61 18342737394936221279 1813 80 17530961393339345301 18222031 100 18342177722211807682 18335252 114 18335126572224888549 18681886 176 16127818611767579168 20511986 3 18131057281673500773 20626108 58 17988919024447729191 20645477 70 18408884049086513118 20775530 9 17901667060320285834 20832881 197 18188208702363847027 21279426 13 18187918423089645981 21285901 2 17676195875398384204 21521239 73 18338505431333521271 2215653 11 18113618971855168575 22224240 67 18270389625241182904 23559900 14 18334579095867281904 25222932 49 16914518128699085654 3004659 81 18272651237989476674 345986 75 18268983198474192378 34797466 226 14129348355991263227 3633792 109 18411697669277415633 376196 1 16012716327398099500 404807 14 17408819717691505519 46194498 28 17312828203309642742 463206 1 18408044034735028754 465052 167 18202005412650034222 5104073 3 17846504759723005227 5207 123 18411137995988428431 5326457 24 18340761667563599943 57724786 102 17458922521380709685 59682541 52 18261381248806700183 633830 44 17385719232015501985 6443956 14 18334296457217970284 7970288 3 18198625419871294086 8509985 295 17418372497729149177 8988823 20 17846206800007658393 960060 61 18187653496210340022 9709674 26 18334298707464523819 9971528 1 18408320007863635189 > 513.42 12.17 2.79 1.55 11.06 0.04 0.03 6.04 -1.96 -3.67 -0.21 -0.22 -0.06 -0.47 > 1060.213 > 293.2 > 2 5 10 $$$$