67922610 -OEChem-04242410063D 61 64 0 1 0 0 0 0 0999 V2000 3.6592 -2.5762 0.3816 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.9520 -3.7452 -0.0660 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4243 2.8888 -0.0622 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7925 -0.0901 0.4064 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9362 -1.5844 -0.9072 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3749 4.0656 0.2782 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2723 3.3150 -1.1751 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3986 1.7370 -0.4001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6376 5.1990 0.2045 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7220 4.7043 -0.7478 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9567 1.0353 0.8444 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1295 0.5055 1.7776 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1518 -1.3382 0.2016 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1637 0.1728 0.1589 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8934 -2.5349 0.1469 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1047 -0.8742 0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2434 -1.4396 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6442 1.4800 -0.0744 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2536 -3.7694 -0.0637 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8735 -2.6686 -0.2056 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4622 -0.6084 -0.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1247 -3.8350 -0.2383 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9936 1.7380 -0.3305 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9042 0.6929 -0.3665 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3158 -2.7258 -0.3862 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3613 -1.4777 -1.1225 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9993 -0.9311 0.1142 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1901 0.3605 0.4446 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7303 1.4589 -0.4770 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8411 0.8450 1.7091 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8195 3.9977 1.2758 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1762 4.2434 -0.4505 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7040 3.3831 -2.1119 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1205 2.6444 -1.3336 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2109 1.0492 -0.9927 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1888 2.0278 -1.1021 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1772 6.1260 -0.1522 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0731 5.3975 1.1908 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6832 4.6573 -0.2225 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8415 5.3704 -1.6082 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5549 1.7316 1.4464 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2042 1.2406 2.5957 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1016 -0.4198 2.3171 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1554 0.5254 1.3963 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8639 -0.5717 -0.1009 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.3521 -0.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8247 -4.6952 -0.0948 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1917 -1.4153 -0.1866 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5903 -4.8026 -0.4038 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3284 2.7578 -0.4972 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9541 0.8882 -0.5619 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3836 -0.7978 -1.2287 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5340 -0.8549 -2.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7760 -2.4675 -1.3421 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3438 -1.6853 0.8209 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5967 1.9829 -0.8942 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1330 2.1856 0.0848 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1091 1.1231 -1.3095 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1410 1.4524 2.2914 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7225 1.4510 1.4763 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1655 0.0108 2.3399 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 52 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 19 1 0 0 0 0 16 21 2 0 0 0 0 17 20 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 2 0 0 0 0 19 47 1 0 0 0 0 20 22 1 0 0 0 0 20 25 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 53 1 0 0 0 0 26 54 1 0 0 0 0 27 28 2 0 0 0 0 27 55 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 M END > 67922610 > 1 > 27 7 71 26 68 47 30 64 60 41 61 34 48 49 33 11 59 28 70 53 9 43 31 21 67 42 25 45 58 63 17 56 46 62 35 18 54 1 50 37 57 40 66 22 55 29 3 5 39 65 69 19 52 32 36 13 14 44 38 16 15 51 23 6 8 10 20 24 4 12 2 > 36 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 -0.15 2 -0.57 20 0.09 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.54 26 0.44 27 -0.29 28 -0.28 29 0.14 3 -0.81 30 0.14 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 52 0.37 55 0.15 6 0.27 7 0.27 8 0.27 > 8.4 > 9 1 2 acceptor 1 3 cation 1 4 cation 1 5 donor 3 28 29 30 hydrophobe 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 > 040C6AB20000001B > 104.6968 > 45.701 > 10675989 125 18408884070962341030 1100329 8 18267027330692703909 11273773 38 18409450319250465141 11578080 2 17559100189686367800 12788726 201 18261383430422785048 13140716 1 18408036308236796826 14294032 229 18339931407567439864 14295345 954 18045786947406095155 14394314 77 18411706478387773689 14466204 15 18338513157119538411 14765038 42 18200609029041335585 14790565 3 18410577326783778508 14955137 171 18190473820934595947 15210252 30 18116992385361859068 15274700 232 16827560610445012846 15320467 1 18410571786434618589 15483637 11 17905606602029491077 1601671 61 18412823616154799842 16087824 20 18410857651131805613 19591789 44 18411415072960923172 19611394 137 17970361506298017659 20642791 105 18194946467191684954 20764821 26 18049986823973174413 21285901 2 18059864969433667302 21421861 104 18188198811387299170 21796203 349 17974326289076646385 350125 39 18338515236548308778 3737641 26 18268151968047661381 463206 1 18336271239925231368 9961470 85 17908412908122696993 > 600.42 11.15 6.56 1.03 1.77 4.61 -0.24 -0.24 -0.44 2.69 1.1 0.94 0.26 -0.55 > 1265.941 > 338.8 > 2 5 10 $$$$