19821728 -OEChem-05082409113D 64 67 0 0 0 0 0 0 0999 V2000 0.2264 2.6805 0.2822 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7984 -0.0886 0.0378 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0786 -0.5507 -0.4223 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7890 1.0215 0.2179 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9906 3.3626 0.2669 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3148 1.4547 -0.7475 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4765 4.4024 -1.1077 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2750 1.1187 1.4915 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8275 2.4895 -0.0485 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7849 2.3343 1.2820 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3965 -1.0330 -0.8961 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9151 -2.0229 0.1493 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1620 0.2910 0.0994 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3828 -1.4402 -0.1522 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3429 -0.1194 -0.3242 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9563 -2.9675 -0.4510 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4771 1.4984 0.6885 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1175 -1.5373 -0.1386 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8892 -1.7164 -0.1135 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4641 2.4225 1.2622 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3330 -1.8105 -0.1005 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8235 -1.4067 -1.3275 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7793 -1.7563 1.0626 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8199 1.8147 0.7197 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2154 -1.4967 -1.3149 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1714 -1.8462 1.0752 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4460 -3.9800 0.5720 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1427 -0.6863 0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9206 -3.0659 -0.2736 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5314 -0.8169 0.0865 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3095 -3.1965 -0.2668 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5791 0.6266 0.2612 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1149 -2.0721 -0.0867 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6643 3.4131 -0.1461 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8038 4.6798 -1.7167 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9736 -1.5753 -1.7508 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2252 -0.4288 -1.2853 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3539 -1.4770 0.9941 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0781 -2.6073 0.5524 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7979 -2.0847 0.6334 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7622 -1.8339 -1.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8099 -2.3906 -0.8253 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5258 -3.5022 -1.3057 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1277 0.6579 -0.1105 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9127 3.0202 2.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6301 1.8837 1.7246 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3086 -1.2328 -2.2682 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2299 -1.8564 1.9945 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1760 2.7415 1.1587 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7599 -1.3922 -2.2505 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6811 -2.0166 2.0207 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6198 -4.5966 0.9405 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1906 -4.6439 0.1218 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9100 -3.4796 1.4279 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3102 -3.9551 -0.4154 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6526 4.0221 -0.1308 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1751 0.0486 0.2259 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7638 -4.1737 -0.4015 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1961 -2.1740 -0.0813 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2673 4.9831 -1.3685 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5087 3.3400 -0.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6378 5.2296 -2.6457 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3935 5.2857 -1.0242 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3294 3.7434 -1.9209 H 0 0 0 0 0 0 0 0 0 0 0 0 1 34 2 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 2 44 1 0 0 0 0 3 13 2 0 0 0 0 3 15 1 0 0 0 0 4 15 2 0 0 0 0 4 24 1 0 0 0 0 5 20 1 0 0 0 0 5 34 1 0 0 0 0 5 56 1 0 0 0 0 6 9 1 0 0 0 0 6 32 2 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 7 60 1 0 0 0 0 8 10 2 0 0 0 0 8 32 1 0 0 0 0 9 10 1 0 0 0 0 9 61 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 16 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 16 27 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 20 1 0 0 0 0 17 24 2 0 0 0 0 18 22 2 0 0 0 0 18 23 1 0 0 0 0 19 21 1 0 0 0 0 19 25 2 0 0 0 0 19 26 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 28 1 0 0 0 0 21 29 2 0 0 0 0 22 25 1 0 0 0 0 22 47 1 0 0 0 0 23 26 2 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 28 30 2 0 0 0 0 28 32 1 0 0 0 0 29 31 1 0 0 0 0 29 55 1 0 0 0 0 30 33 1 0 0 0 0 30 57 1 0 0 0 0 31 33 2 0 0 0 0 31 58 1 0 0 0 0 33 59 1 0 0 0 0 35 62 1 0 0 0 0 35 63 1 0 0 0 0 35 64 1 0 0 0 0 M END > 19821728 > 1.2 > 1 112 117 81 73 17 48 29 12 16 54 66 98 89 118 110 34 124 71 76 13 101 106 102 75 38 123 83 24 39 111 68 37 86 15 114 11 64 63 80 95 82 43 88 42 14 79 113 100 69 90 103 28 91 52 22 8 36 87 85 58 51 116 107 84 56 40 10 108 78 55 4 115 50 7 2 104 44 41 74 92 26 53 96 27 93 45 99 109 77 72 21 97 60 25 94 59 65 47 33 18 70 121 62 6 105 49 122 120 5 23 35 119 67 3 61 9 30 57 32 19 31 20 46 > 43 1 -0.57 10 -0.42 11 0.14 13 0.41 14 0.51 15 0.48 17 -0.14 18 -0.14 2 -0.87 20 0.44 22 -0.15 23 -0.15 24 0.16 25 -0.15 26 -0.15 28 0.05 29 -0.15 3 -0.62 30 -0.15 31 -0.15 32 0.46 33 -0.15 34 0.69 35 0.3 4 -0.62 44 0.4 47 0.15 48 0.15 49 0.15 5 -0.73 50 0.15 51 0.15 55 0.15 56 0.37 57 0.15 58 0.15 59 0.15 6 -0.71 60 0.37 61 0.27 7 -0.73 8 -0.23 9 0.57 > 12 > 12 1 1 acceptor 1 2 donor 1 27 hydrophobe 1 5 donor 1 7 donor 3 2 3 13 cation 3 3 4 15 cation 3 6 8 32 cation 5 6 8 9 10 32 rings 6 18 19 22 23 25 26 rings 6 21 28 29 30 31 33 rings 6 3 4 13 15 17 24 rings > 35 > 0 > 0 > 0 > 0 > 0 > 1 > 36 > 012E74A000000001 > 84.6914 > 61.087 > 11828532 37 18188495786267893474 12107698 1 18338796698465823354 12166972 35 17967536769929353885 12522641 126 17972601258706441885 12645989 146 18196378018072113902 13402501 40 18196935474941451768 13560911 43 18409724046301151776 13989917 61 18338236101769962571 14040222 275 18265918928535470606 15721738 202 17989208183485098827 16067689 302 18341334508858202639 17686467 74 18342168964857855114 18608769 82 18265893562854089964 19611394 137 18337115687138042875 20721686 56 18409451396975624088 21197605 99 18343020025717784610 21344244 246 18263365957330847597 221357 26 18339922607178962874 25019877 29 17346880052757985871 350125 39 18341050697413787248 373842 8 18338519763011062211 392239 28 18339370638771401201 4144715 1 17842005385641911414 4625314 4 18412261714991108687 508706 21 18119804712736047836 6057620 51 18261398836592626142 9555976 147 17703803479181579057 > 669.59 20.35 5.57 1.13 19.59 4.75 0.07 -22.91 -0.55 2.41 1.06 -0.2 0.54 -0.02 > 1435.229 > 370.1 > 2 5 10 $$$$