67927909 -OEChem-03292410573D 63 66 0 1 0 0 0 0 0999 V2000 -1.6636 -3.0220 1.5938 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6301 1.2430 -1.4030 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0883 3.1407 -0.0530 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0644 -0.5620 -0.2645 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8697 0.7070 0.4819 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2029 3.3198 0.8770 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1155 4.1678 0.3181 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5280 1.7987 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3589 4.8323 0.9357 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9879 5.3897 0.5649 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3763 0.7812 -0.7702 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1278 0.8079 -2.2765 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7306 -0.8109 0.1473 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1039 -1.5259 -0.2875 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4183 -1.9100 0.9715 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0267 -2.6960 0.4936 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3456 0.0010 -0.2731 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2402 -1.3806 -1.1132 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6620 -0.2513 0.1227 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9074 -2.1564 1.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0572 -3.6523 0.4615 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9427 -1.3293 0.9485 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2592 -2.3365 -1.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1692 -3.4719 -0.3543 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7388 0.6115 -0.3372 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0107 1.5393 0.1746 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0507 0.7842 -0.6442 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5737 -0.4376 0.1111 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6444 -1.1732 -0.6942 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1432 -2.4080 0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9687 2.9369 1.8787 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1268 2.8464 0.5314 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3832 4.3557 -0.4738 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5776 3.9048 1.2382 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5822 2.0134 -0.4776 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3646 1.5237 1.0536 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1067 5.1758 0.2112 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6761 5.1649 1.9293 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5785 6.0217 1.3595 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0692 6.0000 -0.3422 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4296 1.0128 -0.5760 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0861 0.6637 -2.5674 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6873 0.0446 -2.8229 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4346 1.7785 -2.6830 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2751 0.6561 -1.1291 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3963 -0.5153 -1.7482 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1481 -3.0026 2.0117 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0040 -4.5504 1.0737 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9514 -1.5844 1.2581 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1232 -2.1868 -1.7859 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9595 -4.2160 -0.3729 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6720 2.4222 -0.3779 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4361 1.8773 1.1254 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6141 0.4660 -1.5988 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8817 1.4605 -0.8764 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8947 0.2240 1.3735 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9919 -0.1247 1.0757 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7524 -1.1319 0.3250 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2379 -1.4742 -1.6668 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4899 -0.5032 -0.8889 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9093 -2.9174 -0.5534 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3266 -3.1148 0.2186 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5835 -2.1393 1.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 25 2 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 5 56 1 0 0 0 0 6 9 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 7 10 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 11 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 10 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 12 1 0 0 0 0 11 41 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 15 2 0 0 0 0 13 17 1 0 0 0 0 14 16 1 0 0 0 0 14 18 2 0 0 0 0 15 20 1 0 0 0 0 16 21 2 0 0 0 0 17 19 2 0 0 0 0 17 45 1 0 0 0 0 18 23 1 0 0 0 0 18 46 1 0 0 0 0 19 22 1 0 0 0 0 19 25 1 0 0 0 0 20 22 2 0 0 0 0 20 47 1 0 0 0 0 21 24 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 23 24 2 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 26 27 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 27 28 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 28 29 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 29 30 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 30 63 1 0 0 0 0 M END > 67927909 > 1 > 2 64 25 35 69 67 17 44 49 70 12 46 57 39 68 24 58 40 60 59 27 43 32 63 66 28 54 19 52 45 26 61 15 37 51 55 36 47 56 9 1 62 29 53 50 23 20 30 16 6 38 11 5 7 34 13 42 48 31 10 33 21 18 14 22 8 3 41 4 65 > 31 1 -0.2 11 0.37 13 0.1 14 0.1 15 0.1 16 0.1 17 -0.15 18 -0.15 19 0.09 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.54 26 0.3 3 -0.81 4 -0.57 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.73 50 0.15 51 0.15 56 0.37 6 0.27 7 0.27 8 0.27 > 10.4 > 9 1 2 acceptor 1 3 cation 1 30 hydrophobe 1 4 cation 1 5 donor 5 3 6 7 9 10 rings 6 1 4 13 14 15 16 rings 6 13 15 17 19 20 22 rings 6 14 16 18 21 23 24 rings > 30 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 040C7F6500000002 > 104.8462 > 45.701 > 10411042 1 18268430316441135279 1100329 8 18410858806958062777 11227688 84 18193827365517536471 11578080 2 15982336640960225075 12166972 35 17677891416849356764 12293681 160 18189036720899002179 12788726 201 18336254709033952859 12954195 1 18408885127086738362 13782708 43 17775006834162431270 14068700 675 18261669393376868220 14118638 360 18335143146492854660 14347332 77 18411982477417987758 14713325 29 18342178838575880340 14790565 3 17401208872369944986 14866123 147 18411143502163122577 14931854 50 18042104592491357055 14955137 171 18051695735430810639 15082195 135 17750526251331270548 15183329 4 17821444652475562674 15420108 30 17974005051070805344 15439362 3 17694787315981515452 15629462 23 18336553788865592123 15927050 60 18121784928682115194 16087824 20 18411982426627570249 16090146 7 17313115176383120666 21267235 1 17896320392967108907 21756936 100 18268991977572435152 21814621 53 17774148004412921322 23558518 356 18335710385942224303 23559900 14 18044089283808618334 23929065 36 18340753906256781960 283562 15 18335136522592942115 3298306 158 17040921434830739781 3610482 184 18044123231705185700 5171179 24 17182503326409293987 59755656 215 18114455756170888850 59755656 520 18263927635868590780 6004065 56 17836356430285720551 9980921 221 18336283271025394492 > 600.42 14.95 6.4 1.31 38.98 8.45 -0.25 -10.45 -3.47 -11.03 2.45 -0.83 -0.23 -1.33 > 1256.812 > 340.5 > 2 5 10 $$$$