53297466 -OEChem-05112409473D 71 74 0 1 0 0 0 0 0999 V2000 -4.8264 -2.9189 0.5599 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.8347 0.6335 -0.3328 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9062 2.4532 1.7322 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0677 -2.0663 1.4557 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7513 -3.9003 1.0947 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8349 -1.2082 0.7720 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3149 1.7543 -0.4137 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7552 1.4686 -0.0411 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6357 -1.9483 -0.6052 N 0 0 1 0 0 0 0 0 0 0 0 0 4.0620 -1.3838 0.1148 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6332 2.8331 -1.1524 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8869 1.9942 0.9769 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8017 4.0723 -0.2666 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9704 3.5148 1.1484 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1547 2.4108 -1.2743 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4354 1.4832 1.0804 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4872 2.1893 0.0948 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7665 1.7894 -0.5729 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4234 0.4630 -0.1812 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9682 -0.7041 -1.0576 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8392 1.6683 0.7927 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9880 0.8101 0.4487 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3452 -2.6396 -1.7114 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9035 -0.6792 0.4617 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1202 1.4403 0.1207 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3152 0.6842 -0.2378 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6590 -3.7885 -0.4649 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2801 -0.7181 -0.2393 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0281 -2.8442 0.1136 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4935 1.3636 -0.5799 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4452 -1.4198 -0.5899 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7244 -3.3732 1.5098 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0106 -3.3492 -0.9012 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6403 0.6529 -0.9251 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6157 -0.7372 -0.9300 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0373 2.9887 -2.1589 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4959 1.4676 1.7191 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9556 4.7636 -0.3364 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7055 4.6256 -0.5486 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9494 3.8095 1.5444 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2101 3.9053 1.8328 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5931 3.1696 -1.8337 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0985 1.4894 -1.8706 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4250 0.4001 0.8932 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0647 1.6179 2.1044 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2407 3.1737 0.5132 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0182 1.9742 -1.6269 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2362 2.6163 -0.0254 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8098 0.7520 -0.7598 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2460 0.2410 0.8761 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2290 -0.5003 -2.1036 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8812 -0.8312 -1.0252 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1136 1.3374 0.2775 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1241 -1.9836 -2.1131 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6513 -2.9048 -2.5140 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8407 -3.5436 -1.3467 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1842 2.5245 0.1072 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0208 -3.0694 -0.9802 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1960 -4.4206 -1.1735 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0472 -4.4153 0.1884 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9694 -3.3026 -0.1697 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5285 2.4507 -0.5811 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5327 -2.4970 -0.6253 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7104 -3.1494 1.8517 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4242 -2.9587 2.2440 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8302 -4.4639 1.5316 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9746 -3.1285 -0.6308 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1980 -2.9161 -1.8902 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0841 -4.4385 -0.9989 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5504 1.1830 -1.1894 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5092 -1.2936 -1.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 9 1 0 0 0 0 1 27 1 0 0 0 0 2 19 1 0 0 0 0 2 53 1 0 0 0 0 3 21 2 0 0 0 0 6 24 2 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 18 1 0 0 0 0 8 17 1 0 0 0 0 8 21 1 0 0 0 0 8 49 1 0 0 0 0 9 20 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 11 36 1 0 0 0 0 12 14 1 0 0 0 0 12 16 1 0 0 0 0 12 37 1 0 0 0 0 13 14 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 17 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 17 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 18 19 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 20 1 0 0 0 0 19 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 22 1 0 0 0 0 22 24 1 0 0 0 0 22 25 2 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 25 26 1 0 0 0 0 25 57 1 0 0 0 0 26 28 1 0 0 0 0 26 30 2 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 28 31 2 0 0 0 0 29 32 1 0 0 0 0 29 33 1 0 0 0 0 29 61 1 0 0 0 0 30 34 1 0 0 0 0 30 62 1 0 0 0 0 31 35 1 0 0 0 0 31 63 1 0 0 0 0 32 64 1 0 0 0 0 32 65 1 0 0 0 0 32 66 1 0 0 0 0 33 67 1 0 0 0 0 33 68 1 0 0 0 0 33 69 1 0 0 0 0 34 35 2 0 0 0 0 34 70 1 0 0 0 0 35 71 1 0 0 0 0 M END > 53297466 > 1.4 > 1 71 23 28 20 73 36 10 79 88 87 92 81 67 8 60 31 22 91 56 35 76 32 84 45 12 38 9 82 17 86 25 61 90 6 33 58 78 15 74 65 66 51 95 29 69 44 49 50 4 55 72 46 39 83 48 62 63 3 77 59 40 64 27 5 54 19 24 14 80 70 94 52 57 93 13 37 53 16 85 18 2 7 41 26 75 11 21 89 42 47 34 30 68 43 > 36 1 1.33 10 -0.48 11 0.27 12 0.27 17 0.3 18 0.27 19 0.28 2 -0.68 20 0.36 21 0.62 22 0.03 23 0.36 24 0.62 25 -0.18 26 0.03 27 0.11 28 0.12 29 0.3 3 -0.57 30 -0.15 31 -0.15 34 -0.15 35 -0.15 4 -0.65 49 0.37 5 -0.65 53 0.4 57 0.15 6 -0.57 62 0.15 63 0.15 7 -0.81 70 0.15 71 0.15 8 -0.73 9 -0.85 > 10.2 > 12 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 8 donor 3 29 32 33 hydrophobe 6 10 22 24 25 26 28 rings 6 26 28 30 31 34 35 rings 8 7 11 12 13 14 15 16 17 rings > 35 > 1 > 2 > 0 > 0 > 0 > 1 > 2 > 032D413A00000001 > 89.1085 > 60.939 > 10391435 84 18337944692396538377 10462674 296 17696462254174670295 11136131 41 18261667074844394338 11315621 136 18188212129552882229 117089 54 18046632471890793355 11963148 33 18334569102190982562 1361 4 18340486677923910230 13631057 29 18412262856555441696 13690498 29 18341891900416931525 13782708 43 18273496788633725824 14931854 50 18187630441337792863 15021287 119 13973964315674942466 15082195 135 17969233407409961332 15250474 111 18192141612322405002 15274700 232 17190952553900567854 15351339 4 18041827494244648451 15352257 5 18413389834609618172 15361156 5 18409169917983812885 15799311 1 18269007409257840056 15968369 153 18130209554224826010 18608769 82 18411135861742908576 20775530 9 18338507668779003587 21196832 93 18409732902122892790 21223535 225 15141230006523656223 23559900 14 18339916104261698377 25222932 49 18272083894896058734 2838139 119 8358253735785710329 395649 100 18260270767726623426 4073 2 18410014316806804024 4435113 14 17986965058730307239 484989 97 18341900706117752746 497634 4 18339078173095290605 6431902 208 18410013273303694191 8863177 126 18272927254163058944 999808 66 18131355214928265492 > 674.86 20.28 5.46 1.31 10.74 2.33 -0.11 10.28 5.93 -7.23 -0.57 -0.64 0.18 -0.28 > 1411.025 > 386.4 > 2 5 10 $$$$