65271312 -OEChem-05132417203D 45 46 0 1 0 0 0 0 0999 V2000 -4.3598 1.0314 -0.7136 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1680 1.9712 0.2706 N 0 0 2 0 0 0 0 0 0 0 0 0 -2.0421 2.4277 -0.7662 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0436 0.0419 -0.4364 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3100 -0.6251 -0.4809 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3562 3.0005 0.9084 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1427 2.7316 0.7431 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2624 0.7858 1.1246 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6142 2.6273 -0.7069 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5929 -0.4511 0.3324 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5048 2.4843 -0.0346 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6530 1.1906 -0.6323 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9242 -0.8130 0.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5679 -1.2351 -0.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6238 -2.3386 -0.1387 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8490 -2.8031 1.3145 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0197 -0.9371 -0.3596 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2308 -1.9589 -0.6058 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8742 -2.3813 -0.9309 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2057 -2.7431 -1.1352 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0292 -2.0058 2.3165 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5491 3.9764 0.4427 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6072 3.1150 1.9710 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4309 1.8269 1.2913 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6883 3.5505 1.2314 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3145 0.5843 1.6397 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9900 0.9242 1.9369 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0969 1.8190 -1.2364 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3695 3.5559 -1.2352 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0735 2.7321 0.8691 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0846 1.7791 -0.6363 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4349 3.3916 -0.6466 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6178 3.2554 -0.8953 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7343 -0.2209 0.5451 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5280 -0.9630 -0.0447 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1937 -2.9932 -0.8099 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5684 -2.4753 -0.4025 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9114 -2.7281 1.5755 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5735 -3.8615 1.3898 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2674 -2.2426 -0.7623 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0759 -2.9916 -1.3428 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4444 -3.6358 -1.7059 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9634 -2.0404 2.0692 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3417 -0.9578 2.3538 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1558 -2.4237 3.3204 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 12 1 0 0 0 0 2 6 1 0 0 0 0 2 8 1 0 0 0 0 2 11 1 0 0 0 0 3 9 1 0 0 0 0 3 12 1 0 0 0 0 3 33 1 0 0 0 0 4 12 2 0 0 0 0 4 17 1 0 0 0 0 5 17 2 0 0 0 0 6 7 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 9 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 10 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 13 18 1 0 0 0 0 13 34 1 0 0 0 0 14 19 2 0 0 0 0 14 35 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 21 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 18 20 2 0 0 0 0 18 40 1 0 0 0 0 19 20 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 M END > 65271312 > 1.2 > 1 20 50 58 92 93 11 67 69 27 63 42 34 5 83 105 21 88 39 35 41 90 85 3 70 55 25 51 45 89 26 64 9 91 62 77 48 74 82 31 79 104 49 59 30 38 36 47 102 44 14 100 28 81 98 52 18 13 68 32 43 46 86 78 66 10 12 54 97 8 60 61 7 6 24 96 33 23 103 76 37 22 84 101 71 72 65 99 75 57 53 73 40 15 95 17 2 19 56 87 16 80 29 4 106 94 > 24 1 0.18 10 -0.14 11 0.27 12 0.46 13 -0.15 14 -0.15 15 0.18 17 0.34 18 -0.15 19 -0.15 2 -0.81 20 -0.15 3 -0.85 33 0.4 34 0.15 35 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 5 -0.51 6 0.27 8 0.41 9 0.37 > 9 > 7 1 2 cation 1 21 hydrophobe 1 3 donor 3 3 4 12 cation 3 4 5 17 cation 5 1 4 5 12 17 rings 6 10 13 14 18 19 20 rings > 21 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 03E3F61000000001 > 31.429 > 35.751 > 10366900 7 18408322172485169071 10616163 171 18192145125727088957 108634 29 18335701603077164386 117890 22 18339361975943301013 12596599 1 17346329253003183166 12633257 1 18337946797003944307 13402501 40 18412258406958682735 13533116 47 18202275944851817197 1361 2 17619901103891287975 14251705 54 18339359776724925044 14251740 79 17690007734525035446 14251757 5 18193292796928546574 14363568 33 17905910406197866568 14931854 50 18048312249940747951 15352361 1 18270956822009619100 15415430 2 18261956241452364579 15635459 17 18338513170172913883 19591789 44 17980478194077962324 1979834 28 17544490003688509107 19930381 70 18270391669160403503 20397935 3 18041855007113471294 20765182 20 18049463717972734003 21141583 151 18195806271539795322 221490 88 18410859875882127734 23557571 272 17823703168668351643 23559900 14 18339914944245156956 3493558 16 16809853448683953518 5309563 4 17397830558575167203 539174 4 17770249311467358731 58250162 1 17328284862705457163 7987 15 17898585412583850683 8809292 202 18337952273039799710 9709674 26 18409724097365816623 > 416.1 8.41 4.47 1.34 0.92 1.08 -0.64 -3.12 1.61 -1.03 -0.39 0.55 -0.65 2.51 > 832.062 > 247.9 > 2 5 10 $$$$