54683829 -OEChem-05052415143D 48 50 0 0 0 0 0 0 0999 V2000 -7.3823 1.0209 1.5023 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6472 -2.4951 0.5676 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6198 2.1615 0.9282 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6435 0.6988 2.1752 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3479 0.7238 0.3599 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2271 -0.2078 0.1127 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5510 0.0029 0.2984 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3197 1.8135 0.2827 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9186 2.8811 -0.7413 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7833 -0.6104 0.0922 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8566 -1.6619 0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0262 1.0213 0.6926 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8082 2.2573 -2.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9160 4.0416 -0.7672 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0509 -0.1170 0.7646 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4546 -1.3773 0.5192 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1195 -0.8986 -0.2448 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2888 -2.9763 -0.0966 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5309 -2.2062 -0.5031 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6155 -3.2457 -0.4289 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 0.1739 1.1067 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2883 -0.3870 -0.6902 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7545 -0.2404 -0.6752 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3870 0.3319 0.4285 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5101 -0.6745 -1.7645 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7750 0.4702 0.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8980 -0.5366 -1.7499 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5305 0.0360 -0.6463 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3569 1.5264 0.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3036 2.2887 1.2742 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9484 3.3245 -0.5027 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0094 1.5105 -2.1806 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5772 3.0228 -2.8820 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7462 1.7745 -2.4283 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6063 4.8072 -1.4865 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9832 4.5148 0.2181 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9175 3.6985 -1.0482 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9008 -0.1571 -0.3421 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6000 -3.8168 -0.0486 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5651 -2.4097 -0.7651 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9299 -4.2655 -0.6298 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2505 -2.2244 0.8216 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9262 -0.6310 -0.7604 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8521 -0.8495 -1.5955 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8243 0.6791 1.2908 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0312 -1.1224 -2.6313 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4865 -0.8746 -2.5979 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6110 0.1439 -0.6349 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 16 1 0 0 0 0 2 42 1 0 0 0 0 3 12 2 0 0 0 0 4 21 2 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 6 7 1 0 0 0 0 6 21 1 0 0 0 0 6 43 1 0 0 0 0 7 22 2 0 0 0 0 8 9 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 10 17 2 0 0 0 0 11 16 1 0 0 0 0 11 18 2 0 0 0 0 12 15 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 16 2 0 0 0 0 15 21 1 0 0 0 0 17 19 1 0 0 0 0 17 38 1 0 0 0 0 18 20 1 0 0 0 0 18 39 1 0 0 0 0 19 20 2 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 22 23 1 0 0 0 0 22 44 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 45 1 0 0 0 0 25 27 2 0 0 0 0 25 46 1 0 0 0 0 26 28 2 0 0 0 0 27 28 1 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 M END > 54683829 > 0.8 > 1 26 8 36 11 27 17 32 12 22 19 24 5 23 28 37 13 29 2 35 7 4 3 34 33 30 10 16 14 15 21 18 9 20 31 25 6 > 36 1 -0.19 10 0.12 11 0.03 12 0.62 15 0.03 16 0.05 17 -0.15 18 -0.15 19 -0.15 2 -0.53 20 -0.15 21 0.62 22 0.3 23 0.09 24 -0.15 25 -0.15 26 0.19 27 -0.15 28 -0.15 3 -0.57 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.45 43 0.37 44 0.06 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.48 6 -0.37 7 -0.51 8 0.3 > 6 > 9 1 2 donor 1 3 acceptor 1 4 acceptor 1 6 donor 1 7 acceptor 3 9 13 14 hydrophobe 6 10 11 17 18 19 20 rings 6 23 24 25 26 27 28 rings 6 5 10 11 12 15 16 rings > 28 > 0 > 0 > 1 > 0 > 0 > 1 > 7 > 034268B500000001 > 81.959 > 45.701 > 10299344 5 18060416898870141543 10411042 1 18049159974392745330 10675989 125 18339081609438385984 10693767 8 18059583434760145654 11578080 2 17750248065698342134 11796584 16 16415476095010461055 12166972 35 18341049610454602630 12236239 1 17775563126784324027 12730499 353 17894351064171618091 12788726 201 17346611763325280297 13533116 47 18343581841256793712 13540713 4 17969521466196847578 14068700 675 18128537073070353338 14170010 4 18409727353457468130 15081414 286 18114181973127152069 15119646 104 18201718444362256656 15183329 4 17418378008789595673 15475509 35 13326588328114417764 1577012 14 17917993889317403713 15799311 1 17846222180982196247 17844677 252 18335419015978107349 17899979 129 18263654033736226324 20157964 124 18408884066345646380 20554085 129 17844235441096812368 20612939 158 18411699889643385579 221357 26 18337947900836925975 23081809 10 17988922284791967893 23522609 53 17916607409286676985 23559900 14 18411132550044062178 25147074 1 17988095395327511720 255183 451 18056768620489616118 29717793 49 17989208131159455030 3004659 81 18201715128674397454 34797466 226 18040991865406641557 394071 54 17967531319927650253 397830 11 17677343839301299419 4073 2 18262518204022848027 44317340 157 18334299790213098191 46194498 28 18259981557271090204 59682541 52 18410569578873708423 6025842 7 18411136965860733708 6327066 14 17973163122076303092 70251023 43 18265053540096274442 > 536.4 19.26 3.46 1.45 40.7 1.12 0.19 1.44 5.48 -10.07 0.98 1.25 0.54 -1.55 > 1156.597 > 295 > 2 5 10 $$$$