25105340 -OEChem-12282220093D 52 53 0 1 0 0 0 0 0999 V2000 -0.2204 -1.7624 0.7203 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1036 1.6820 -0.4790 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1358 2.9616 -0.3551 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3431 -0.3018 -1.2513 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4998 -1.8473 0.0563 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3529 -0.5867 0.3392 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7278 -0.5862 -0.3311 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5765 0.6606 -0.0531 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1634 -3.0905 0.6765 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2709 -2.1286 -1.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1210 0.6107 0.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4655 -0.5910 0.5669 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6921 0.3418 0.3939 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8338 -0.6342 0.8431 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6584 1.7624 0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6140 0.5135 0.7007 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0765 0.4608 0.9876 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0275 1.7091 0.2888 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9505 0.1001 -0.2277 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0603 0.3751 -0.2641 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4379 -0.0090 0.1218 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2677 -0.3934 -1.1038 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0758 1.2944 0.3638 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7402 -0.5411 -0.7554 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4841 -0.5084 1.4289 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1670 -1.5887 -0.3322 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6448 -0.2887 -1.3846 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4886 -3.9539 0.6249 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3706 -2.9305 1.7410 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0961 -3.3696 0.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6005 -2.9858 -1.5726 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2091 -2.3447 -1.9609 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7910 -1.2850 -1.9466 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8328 0.0003 1.4260 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3228 1.3704 0.4219 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2906 -1.5696 1.1581 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4045 1.4269 1.3937 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 -0.2637 1.7922 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6331 2.6051 0.1745 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8126 0.8557 -1.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6072 -0.8533 -0.6495 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7918 0.9479 0.5235 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5732 -0.7609 0.9087 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1556 0.3692 -1.8832 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9018 -1.3393 -1.5202 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7128 2.3242 0.3225 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2484 0.9958 1.4006 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0201 1.2303 -0.1841 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8175 2.8858 -0.5110 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8888 -1.3214 -0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3148 -0.8145 -1.6458 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1464 0.3969 -0.3636 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 8 2 0 0 0 0 3 15 1 0 0 0 0 3 49 1 0 0 0 0 4 20 2 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 25 1 0 0 0 0 7 13 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 11 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 12 1 0 0 0 0 11 15 2 0 0 0 0 12 14 2 0 0 0 0 13 20 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 16 1 0 0 0 0 14 36 1 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 19 21 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 24 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 M END > 25105340 > 0.8 > 1 13 107 75 37 44 62 130 58 155 94 26 103 28 85 63 125 54 158 112 148 101 15 67 124 113 142 43 86 34 97 66 106 134 33 80 87 152 59 3 138 81 123 30 65 120 82 137 110 131 109 128 56 11 70 88 19 99 102 55 136 129 25 111 105 118 8 104 149 100 61 76 10 135 7 83 27 64 141 39 96 72 144 22 78 35 71 9 51 116 79 119 146 90 46 2 127 29 42 73 150 154 84 74 122 14 4 60 147 24 20 50 153 133 114 23 40 157 5 45 69 41 21 77 89 18 6 143 95 115 16 117 140 139 145 38 12 126 98 68 121 52 132 48 57 53 91 47 156 49 108 151 93 36 17 31 32 92 > 20 1 -0.36 11 0.09 12 0.08 13 0.06 14 -0.15 15 0.08 16 -0.14 17 0.14 18 -0.15 2 -0.57 20 0.45 23 0.06 3 -0.53 36 0.15 39 0.15 4 -0.57 49 0.45 5 0.28 6 0.06 8 0.42 > 7.6 > 9 1 1 acceptor 1 2 acceptor 1 24 hydrophobe 1 3 donor 1 4 acceptor 3 5 9 10 hydrophobe 4 17 19 21 22 hydrophobe 6 1 5 6 8 11 12 rings 6 11 12 14 15 16 18 rings > 24 > 1 > 0 > 0 > 0 > 0 > 1 > 63 > 017F13BC00000001 > 56.49 > 45.7 > 10050765 1 18120655996095520033 106641 1 13695876926195238913 10674148 151 18342737399821844408 10906281 52 18410023130216325545 11315181 36 17632582677747560018 11524674 6 16917066659936127398 11578080 2 17271709887425235089 12011746 2 18409726261929165385 12236239 1 18060413643000003665 12643181 29 18410855482410671978 12838862 33 18263624256226159720 13140716 1 18191575565882166625 13914758 101 15410625752396342666 14617045 38 18412265017551829974 14790565 3 18335141981813516325 15048467 5 16008746909378351722 15099037 51 18408881858711227241 15183329 4 18343585123144622922 15196674 1 18264203793385268417 15475509 8 18341619191642512588 15849732 13 18335140903385705077 16087824 20 18335983052722518669 17492 89 17909266128565946702 18603816 31 17203316823967117494 18681886 176 18201990063180249057 19141452 34 18130220557799137078 20286276 3 17902516213586436425 20721686 146 16226874551096500903 21267235 1 18409451414287491713 21304303 172 17988934327501484888 21307412 95 18201173104440128358 2215653 11 18131071541513601606 23402539 116 17988353849928192693 23559900 14 18269832181087792264 23569917 315 18272373126779982583 23576562 1 17823412880872073519 23622692 88 18408881854105095181 249057 3 18333453166581477196 3004659 81 18260266374270582556 335352 9 18408884053307601485 34934 24 18335974354637570043 350125 39 18335135359031857637 3633792 109 16271935869632166646 4017518 198 17561368379032425662 404807 14 15979514013369082454 4340502 62 16081087052572671561 437815 12 17989491831498950368 5104073 3 18117547638195842441 5283156 175 18040713642200325850 559249 180 18271806860304225518 59682541 35 8142075460287150236 59755656 215 18411138013674816550 59755656 520 18409441497387808039 6138700 20 18413389830262026807 6328613 192 18336269041007957996 > 470.43 18 2.32 1.01 20.31 0.52 0.13 -0.72 5.12 -1.79 0.01 0.23 0.29 0.33 > 973.306 > 268.7 > 2 5 10 $$$$