10071572 -OEChem-03252305253D 54 58 0 1 0 0 0 0 0999 V2000 -0.3715 -0.4768 0.1600 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1707 -0.1652 -0.2258 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6976 -0.4914 0.0726 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1355 3.5274 0.8464 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6955 -2.7638 0.5609 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7052 3.7385 0.6252 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3861 -3.2155 0.2621 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4897 1.3223 0.0777 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3577 2.0927 0.7851 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3167 -0.1778 0.2212 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0060 1.4641 0.5816 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8433 0.1491 0.3560 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0258 -0.7387 0.3324 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5898 1.7250 -1.3666 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2001 2.3247 0.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5205 0.2768 0.1756 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4920 1.6546 0.4005 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4428 -1.0157 0.1942 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7453 -0.3796 -0.0402 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8979 -2.1339 0.4178 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3072 -1.5848 -0.4402 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9279 0.3677 -0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6762 2.3933 0.4125 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2964 -2.3982 0.2847 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8220 -1.8152 -0.2795 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4266 1.4397 -2.2627 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0208 -2.3715 -0.4647 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8916 1.7471 0.1983 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0263 -2.9561 0.3958 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0257 -1.7491 -1.7848 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2005 -2.1098 0.6900 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7145 2.3200 -1.7879 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4063 1.6093 0.6130 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3604 3.1396 0.4561 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5514 2.1090 1.8665 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9236 -2.4182 -0.3078 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0787 -3.4428 -0.6416 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8169 2.3192 0.2063 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1743 0.3767 -2.2866 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5462 2.0241 -1.9849 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6591 1.7174 -3.2981 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9258 -4.0367 0.4689 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4214 -1.3390 -2.6030 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9712 -1.1941 -1.7927 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2417 -2.7994 -2.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4236 -3.1763 0.5759 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1492 -1.5614 0.7246 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7234 -1.9606 1.6662 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8299 2.6273 -2.8222 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5472 2.5177 -1.1212 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3438 -1.0988 0.4680 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8292 -3.7259 0.6038 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8087 4.0866 0.7434 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1247 -2.7613 -0.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 16 1 0 0 0 0 2 21 1 0 0 0 0 2 22 1 0 0 0 0 3 18 1 0 0 0 0 3 51 1 0 0 0 0 4 15 2 0 0 0 0 5 20 1 0 0 0 0 5 52 1 0 0 0 0 6 23 1 0 0 0 0 6 53 1 0 0 0 0 7 24 1 0 0 0 0 7 54 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 8 33 1 0 0 0 0 9 11 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 13 2 0 0 0 0 10 18 1 0 0 0 0 11 12 2 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 13 20 1 0 0 0 0 14 26 1 0 0 0 0 14 32 2 0 0 0 0 15 17 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 23 1 0 0 0 0 18 24 2 0 0 0 0 19 22 2 0 0 0 0 19 25 1 0 0 0 0 20 29 2 0 0 0 0 21 27 1 0 0 0 0 21 30 1 0 0 0 0 21 31 1 0 0 0 0 22 28 1 0 0 0 0 23 28 2 0 0 0 0 24 29 1 0 0 0 0 25 27 2 0 0 0 0 25 36 1 0 0 0 0 26 39 1 0 0 0 0 26 40 1 0 0 0 0 26 41 1 0 0 0 0 27 37 1 0 0 0 0 28 38 1 0 0 0 0 29 42 1 0 0 0 0 30 43 1 0 0 0 0 30 44 1 0 0 0 0 30 45 1 0 0 0 0 31 46 1 0 0 0 0 31 47 1 0 0 0 0 31 48 1 0 0 0 0 32 49 1 0 0 0 0 32 50 1 0 0 0 0 M END > 10071572 > 0.6 > 3 2 1 > 40 1 -0.16 10 -0.14 11 -0.12 12 0.05 13 0.03 14 -0.28 15 0.47 16 0.08 17 0.09 18 0.08 19 0.03 2 -0.36 20 0.08 21 0.42 22 0.08 23 0.08 24 0.08 25 -0.18 26 0.14 27 -0.29 28 -0.15 29 -0.15 3 -0.53 32 -0.3 36 0.15 37 0.15 38 0.15 4 -0.57 42 0.15 49 0.15 5 -0.53 50 0.15 51 0.45 52 0.45 53 0.45 54 0.45 6 -0.53 7 -0.53 8 0.28 9 0.14 > 1.8 > 13 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 acceptor 1 5 donor 1 6 donor 1 7 donor 3 21 30 31 hydrophobe 6 1 11 12 15 16 17 rings 6 10 13 18 20 24 29 rings 6 16 17 19 22 23 28 rings 6 2 19 21 22 25 27 rings 6 8 9 10 11 12 13 rings > 32 > 0 > 1 > 0 > 0 > 0 > 1 > 448 > 0099AE1400000003 > 103.387 > 66.079 > 10595046 47 18409733971506517460 10616163 171 18341612568808151867 10622 236 18264475205233187618 10940486 97 17976829688063721500 1100329 8 18124032330211815273 11135609 187 18044659929932711844 11227688 84 18051409871240610511 11963148 33 18191863650687861147 12107183 9 17834113043911775674 12166972 35 18113619001466051492 12553582 1 18269831081538766635 12788726 201 18202013135496890033 13140716 1 18271523083346123449 13150687 139 18045517550136436332 13533116 47 18410291449560827327 13540713 5 18338249162849853856 13726171 33 17845116058772471824 14068700 675 18338797811194714394 14347332 77 18413385432658432397 14767858 380 18264775526452020716 14866123 147 18271244894910859793 14931854 50 18337958994600458036 15082195 135 18188485890948236365 15196674 1 18411979126657337467 15250474 111 18411136909356174207 15320467 1 18340764845528811783 15537594 2 18270406130383763287 15927050 60 17478327999007985564 15968369 26 17831561442833667449 17349148 13 18113336414092921408 17492 89 18340206272030429354 17857418 61 18413384337225753835 17909252 39 18343584053428819170 18681886 176 18411415108138144562 19319366 153 18262513826918559622 19591789 44 18412822478046228883 20028762 73 18342168917761680670 21033648 29 12829764210731329284 21267235 1 18412549812010759355 22149856 69 18337967787221588851 22393880 68 18341623598553453596 23522609 53 18126315080151081945 23559900 14 18339629075812399129 24771750 20 17248654305871383853 24893989 43 17052744427588157407 25147074 1 18340217305711339513 3004659 81 18261103075942285075 312423 11 18410299090286275107 314194 84 18340768251690208171 329604 57 18409731785178090695 335352 9 18124312709993048549 338550 245 18336550430174382950 350125 39 18410573967976876283 3882209 13 17254515372694204331 4280585 95 17694232067158469430 439807 62 18335703862662446075 44880168 125 16988572294404075367 46194498 28 17603861247332580446 463206 1 18267581493227635063 484989 97 18116728502386966346 5104073 3 18202280273408413809 6058803 2 18265343811161375552 6669772 16 17982162632906800752 7164475 11 18409729538894689060 > 617.46 13.01 4.17 1.19 8.31 0.31 0.75 -7.81 3.12 -1.26 -0.67 -0.38 0.49 -2.35 > 1395.487 > 321.3 > 2 5 10 $$$$