10152654 -OEChem-05032420333D 63 65 0 1 0 0 0 0 0999 V2000 -7.7073 -1.2813 0.0636 S 0 0 0 0 0 0 0 0 0 0 0 0 4.1002 -1.5301 -2.2470 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1407 4.7162 0.2367 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6201 3.6052 2.0451 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2207 4.2796 0.7222 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0238 -0.4351 0.2620 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4995 -0.4684 0.9753 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1530 -1.4696 -1.3102 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2371 -1.8658 0.6296 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8108 1.4941 0.4562 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2907 -2.2687 3.3403 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0018 -2.9428 1.1905 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4682 -4.3401 1.1089 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6480 -3.9363 0.2742 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7945 0.2924 -0.3742 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8200 -0.6794 0.2037 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7147 -2.5701 2.3794 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1472 0.5922 -1.8422 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2264 -0.6266 -2.7807 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8461 2.4699 -0.0283 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7204 -0.2757 -4.1804 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8660 -1.3176 -2.8589 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4345 1.9156 -0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9688 3.7762 0.7495 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2445 1.7757 -1.2105 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1380 1.5644 1.1938 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1388 0.9057 0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5429 1.2662 -1.1978 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4363 1.0547 1.2065 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4853 0.3762 0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9607 -0.3472 -1.0699 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3081 0.5902 1.1296 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0820 -0.6430 0.0483 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2591 -0.8568 -1.0576 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6064 0.0804 1.1418 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5388 -2.9003 0.7802 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5275 -4.5083 0.5970 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6465 -5.0241 1.9308 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6146 -4.3496 0.5385 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4933 -3.8357 -0.7941 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2315 -1.9962 0.5593 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8116 -0.1844 -0.3228 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4387 1.2844 -2.3036 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1270 1.0902 -1.8657 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7429 1.9089 0.4421 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1020 2.7786 -1.0471 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8101 -1.1758 -4.7980 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0472 0.4273 -4.6810 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7180 0.1736 -4.1313 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5694 -1.7425 -1.8958 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0827 -0.6338 -3.2012 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9084 -2.1625 -3.5558 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2001 2.0657 -2.1574 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3987 1.6449 2.1335 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0620 1.1980 -2.1499 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8460 0.7543 2.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3461 -0.5661 -1.9387 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9914 1.1719 1.9910 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6053 -1.4286 -1.9140 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2296 0.2584 2.0136 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1308 -2.8018 1.7879 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8794 -3.5008 0.1507 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5301 -3.3567 0.8230 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 1 8 2 0 0 0 0 1 33 1 0 0 0 0 1 36 1 0 0 0 0 2 19 1 0 0 0 0 3 24 1 0 0 0 0 4 24 1 0 0 0 0 5 24 1 0 0 0 0 6 16 2 0 0 0 0 9 12 1 0 0 0 0 9 16 1 0 0 0 0 9 41 1 0 0 0 0 10 15 1 0 0 0 0 10 20 1 0 0 0 0 10 45 1 0 0 0 0 11 17 3 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 15 42 1 0 0 0 0 18 19 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 20 24 1 0 0 0 0 20 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 25 28 1 0 0 0 0 25 53 1 0 0 0 0 26 29 2 0 0 0 0 26 54 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 28 55 1 0 0 0 0 29 56 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 31 34 1 0 0 0 0 31 57 1 0 0 0 0 32 35 2 0 0 0 0 32 58 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 34 59 1 0 0 0 0 35 60 1 0 0 0 0 36 61 1 0 0 0 0 36 62 1 0 0 0 0 36 63 1 0 0 0 0 M END > 10152654 > 1.2 > 1 18 12 15 2 5 13 17 11 7 10 14 3 8 4 16 9 6 > 45 1 1.2 10 -0.9 11 -0.56 12 0.25 13 -0.2 14 -0.2 15 0.33 16 0.57 17 0.45 19 0.34 2 -0.34 20 0.41 23 -0.14 24 1.02 25 -0.15 26 -0.15 28 -0.15 29 -0.15 3 -0.34 31 -0.15 32 -0.15 33 -0.01 34 -0.15 35 -0.15 36 0.11 37 0.1 38 0.1 39 0.1 4 -0.34 40 0.1 41 0.37 45 0.36 5 -0.34 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.57 60 0.15 7 -0.65 8 -0.65 9 -0.58 > 11.6 > 10 1 10 cation 1 10 donor 1 11 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 donor 3 19 21 22 hydrophobe 6 23 25 26 27 28 29 rings 6 30 31 32 33 34 35 rings > 36 > 2 > 0 > 0 > 0 > 0 > 1 > 2 > 009AEACE00000001 > 88.6109 > 50.763 > 10483366 6 9439124329940745834 10622 236 17535186649185233338 11763715 3 18048611326526815240 1200032 147 11455595617824159178 12107183 9 18199194984364170625 12166972 35 17822575984619411310 13008946 335 17838606014118516800 13533116 47 18411136983056713065 13553643 44 17971783170617353835 13782708 43 18409168831842266943 14068700 675 17751637655132826786 15001296 14 18271806895497316375 15475509 35 18335982042876715649 15484559 13 18125452058039237476 1813 80 18272099257409130781 1979834 28 17060622174422224359 20578428 11 18265338485185579101 21049683 118 17126744811416941608 21344244 78 17561361790378357457 23559900 14 17561095695616073901 23569943 247 18041835113801202083 24893989 43 17914339232409686783 25222932 49 18412262826997008214 3004659 81 17917159385392681197 345986 75 18060137613598986193 34797466 226 15791739633084899127 397830 11 11023824037916875013 4073 2 18050006885797029945 44317340 157 10881670326829111677 44802255 64 14930201955972086414 463206 1 18261675878751481722 50009960 94 18263059124683073267 57359948 33 17458336472908404989 86090 222 17749105582569465987 9831232 110 18114464569801969951 9849439 229 7997387383445282126 9962374 69 17845933039324819055 > 683.07 18.38 4.93 2.82 43.79 0.99 2.21 -18.97 -1.96 -7.79 -3.34 -5.3 -0.83 -1.7 > 1440.149 > 389.4 > 2 5 10 $$$$