51485741 -OEChem-05072403113D 54 55 0 1 0 0 0 0 0999 V2000 -2.1491 2.0937 0.2865 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.0506 -1.8369 -0.4862 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8149 -1.4373 0.2583 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9017 -1.0722 0.6485 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3029 0.6956 0.2870 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2095 -3.7014 0.2094 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5008 1.9578 0.3022 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2763 -0.8204 -1.0014 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7015 -0.5333 0.2257 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3010 -0.7636 0.2128 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6837 1.6786 0.2308 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0722 0.3919 0.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1510 1.9025 0.2108 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7529 2.6932 0.2737 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6971 0.4722 0.2344 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7555 1.7126 -1.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9737 4.1565 0.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7736 -0.8671 0.1629 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0906 -2.1878 0.2622 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3237 -0.3591 0.2544 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4052 -1.6850 0.2327 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6113 -2.5427 0.2429 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7606 -2.7787 1.4929 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6433 -3.1354 -0.5967 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3933 -0.1909 -0.4248 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4800 1.2909 -0.3636 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6925 -4.0497 -1.3396 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4051 2.1725 -0.8727 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9662 3.4641 -0.4954 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8041 3.2796 0.2172 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3899 2.9177 0.5506 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6544 1.2425 0.9252 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6059 0.6936 -1.5515 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8323 1.9075 -1.1532 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3034 2.4022 -1.9022 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4289 4.4499 1.2599 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0468 4.7283 0.1931 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6460 4.4627 -0.5007 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0620 -1.4841 0.1972 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5295 -2.6257 -0.6423 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1399 -2.2223 -0.6846 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1150 -2.2651 1.1157 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3313 -2.3649 2.4127 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6328 -3.8659 1.5287 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8344 -2.5633 1.5005 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6312 -0.1597 0.6816 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5890 -3.0574 -1.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8348 -3.5331 0.4059 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1137 -5.0538 -1.4406 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7347 -4.1185 -0.8133 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4783 -3.6535 -2.3377 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2871 1.9208 -1.4443 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4377 4.4109 -0.7153 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1112 3.9501 0.7040 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 18 1 0 0 0 0 2 24 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 18 2 0 0 0 0 5 20 2 0 0 0 0 6 22 2 0 0 0 0 7 26 1 0 0 0 0 7 30 1 0 0 0 0 8 25 2 0 0 0 0 9 15 1 0 0 0 0 9 20 1 0 0 0 0 9 39 1 0 0 0 0 10 19 1 0 0 0 0 10 25 1 0 0 0 0 10 46 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 2 0 0 0 0 12 15 2 0 0 0 0 12 18 1 0 0 0 0 13 16 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 17 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 19 22 1 0 0 0 0 19 23 1 0 0 0 0 19 40 1 0 0 0 0 20 21 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 27 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 26 1 0 0 0 0 26 28 2 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 28 29 1 0 0 0 0 28 52 1 0 0 0 0 29 30 2 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 M END > 51485741 > 1.2 > 1 41 50 29 75 11 16 70 58 51 61 64 71 68 54 60 13 45 39 62 12 73 49 38 48 32 37 35 42 9 43 17 4 65 14 59 57 34 30 77 3 79 2 15 20 44 5 56 21 47 63 69 19 72 52 7 23 55 6 46 78 36 8 31 18 40 67 66 26 28 74 25 27 33 53 76 22 10 24 > 32 1 -0.08 10 -0.73 11 -0.18 12 -0.09 13 0.18 14 -0.14 15 0.1 17 0.18 18 0.81 19 0.36 2 -0.43 20 0.57 21 0.34 22 0.66 24 0.28 25 0.71 26 0.05 28 -0.15 29 -0.15 3 -0.43 30 -0.01 39 0.37 4 -0.57 46 0.37 5 -0.57 52 0.15 53 0.15 54 0.15 6 -0.57 7 -0.28 8 -0.57 9 -0.49 > 13 > 10 1 10 donor 1 16 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 donor 5 1 11 12 14 15 rings 5 7 26 28 29 30 rings > 30 > 1 > 0 > 0 > 0 > 0 > 1 > 14 > 03119C2D00000001 > 46.181 > 50.748 > 10595046 47 18409729586249780730 10835480 77 18334292037849830853 10906281 52 17845663534701484513 11101153 10 18410012165196811661 11227688 84 17621589945335814559 12821665 9 18338799034743507143 1361 2 18190181368327866920 14528608 73 18410015442451816422 14790565 3 18338518542998127395 14931854 50 18200611275889934604 15183329 4 18412830161933255688 15250474 111 18339067224970373818 15276724 80 18410576189155976455 15419008 145 18187916224457085832 17844677 252 18339367361668909466 19053607 189 18336539500016449904 20058555 10 18335422352688155037 20511986 3 18040991813645754111 21315764 268 18116148857473262860 21344244 78 17828184521288555378 23522609 53 17845669036333870441 23559900 14 17984129371208635370 245318 6 17678477452859318348 34797466 226 18130796602981146173 4073 2 18113625620248116010 5104073 3 18187090498685049472 550186 72 18339642368704758909 6898599 12 18412541033561603007 99344 41 18409728491392388004 > 570.19 19.69 5.5 0.93 8.52 0.56 0.08 -9.25 3.27 0.18 0.43 0.1 0.35 -2.56 > 1173.269 > 329 > 2 5 10 $$$$