1349747 -OEChem-05032420303D 51 53 0 1 0 0 0 0 0999 V2000 -0.2630 -1.2239 0.8434 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.6946 2.0134 1.6170 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1265 -2.6094 -0.7650 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4410 2.5417 -0.6722 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0758 3.1599 1.0627 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1869 1.2003 1.2670 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9273 -0.0466 0.1690 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0433 -1.5787 -0.3358 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3676 -0.1888 -0.4633 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9709 -0.2225 0.0645 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5576 -1.8452 1.0879 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3194 -1.4222 0.2535 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2338 -1.6487 -1.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9283 -2.7601 0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1428 0.8856 0.4056 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2409 -3.1928 1.1777 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1006 0.4827 0.8446 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5230 2.2733 0.3202 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5255 0.9856 0.9738 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8627 3.9031 -0.8127 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8630 3.9951 -1.9452 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2333 -0.4205 -0.2388 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4369 -0.8495 -1.5384 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2715 -0.3477 0.6727 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7210 -1.2176 -1.9397 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5556 -0.7159 0.2714 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7803 -1.1509 -1.0348 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9717 0.5689 0.0483 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3022 0.0936 -1.5225 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7400 -1.8241 1.8165 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2628 -1.0623 1.3933 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9217 -1.3652 -2.3147 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6275 -2.6654 -1.4047 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0438 -0.9764 -1.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2517 -3.4045 -0.5534 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1639 -3.2679 0.9577 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6214 -4.0066 0.7897 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2031 -3.2046 0.6575 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4552 -3.4224 2.2276 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9772 2.1172 1.6538 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3276 4.2375 0.1212 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9934 4.5322 -1.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1904 -0.4350 -0.4156 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4170 3.6459 -2.8822 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7284 3.3539 -1.7473 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2085 5.0238 -2.0798 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6179 -0.9043 -2.2500 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1381 -0.1584 1.7317 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8958 -1.5578 -2.9562 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3751 -0.6956 0.9840 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7788 -1.4449 -1.3450 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 17 1 0 0 0 0 2 19 2 0 0 0 0 3 8 1 0 0 0 0 3 14 1 0 0 0 0 4 18 1 0 0 0 0 4 20 1 0 0 0 0 5 18 2 0 0 0 0 6 17 1 0 0 0 0 6 19 1 0 0 0 0 6 40 1 0 0 0 0 7 19 1 0 0 0 0 7 22 1 0 0 0 0 7 43 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 12 2 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 14 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 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 20 21 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 23 47 1 0 0 0 0 24 26 2 0 0 0 0 24 48 1 0 0 0 0 25 27 2 0 0 0 0 25 49 1 0 0 0 0 26 27 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 M END > 1349747 > 1 > 2 7 35 41 29 33 6 15 39 40 5 50 22 20 46 51 9 55 57 26 11 31 56 47 8 48 21 36 43 53 54 59 44 24 45 13 1 52 10 34 25 42 60 38 27 30 16 37 14 17 58 32 49 3 28 18 19 12 4 23 > 30 1 -0.08 10 -0.18 12 -0.14 14 0.46 15 -0.09 17 0.1 18 0.81 19 0.5 2 -0.38 20 0.28 22 0.12 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 -0.56 4 -0.43 40 0.37 43 0.37 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 6 -0.49 7 -0.55 8 0.28 9 0.18 > 8.8 > 9 1 16 hydrophobe 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 donor 1 7 donor 5 1 10 12 15 17 rings 6 22 23 24 25 26 27 rings 6 3 8 9 10 12 14 rings > 27 > 1 > 0 > 0 > 0 > 0 > 1 > 7 > 0014987300000002 > 101.7347 > 45.763 > 10693767 8 18059028241263888300 10930396 42 18045470146650183122 11315621 136 18269265923867368415 11578080 2 17605565559444563038 12166972 35 18334856091272198214 12730499 353 18192440885833435689 13009979 54 17917439670215038969 13533116 47 18342459292036332593 13540713 5 18271542926369792433 13782708 43 17894350003958729139 13968360 50 18191585457434922748 14068700 675 18272647905152539928 14347332 77 18343299241673819753 14767858 380 18338813264244407358 15250474 111 18131630106506107879 15842332 3 17986977218188839001 17349148 13 18340488872161718242 17857418 61 18202560662280877539 1813 80 18271244915546887102 18222031 100 18343022151579273426 20028762 73 17988639675053471974 20554085 129 17914892287138135992 20612939 158 18410294748433073837 21033648 29 16443346511672728349 2132832 1 18341613689837113321 21709351 56 18337392643555287485 23522609 53 17914644806985536425 23559900 14 18339920514865381883 23622692 118 18131067117723758041 24771293 8 18342459219338491064 249057 3 18269836411920826465 25147074 1 18130241397297287121 3004659 81 18343577443816956975 312423 11 18272658952436380417 397830 11 16773215328475192306 4015057 19 18114473287604146056 46194498 28 18187640332125015677 463206 1 18059565941005004903 6669772 16 17968652851894333634 7471813 234 18343580724502097336 > 535.78 14.77 4.28 1.59 18.92 4.08 0.37 -8.71 4.52 -8.31 0.88 0.65 0.41 -3.44 > 1114.754 > 307.9 > 2 5 10 $$$$