49795563 -OEChem-04242410053D 47 51 0 1 0 0 0 0 0999 V2000 -6.9084 -0.7577 1.3515 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.9561 -2.9417 1.2932 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.8610 -1.8098 -0.3426 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9824 3.3049 0.7181 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9074 -3.3768 1.4332 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7895 -4.2349 -0.8156 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2495 3.1630 -0.4607 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5832 -1.8711 -0.1433 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2653 3.9091 0.4458 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7534 1.0134 0.3527 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2020 0.9081 0.3268 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3269 2.0293 0.8965 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4917 1.6213 0.2618 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7623 1.1587 -0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3066 2.9694 0.4757 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0244 -0.2410 -0.2549 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9766 2.1515 0.1773 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8016 2.0868 -0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.0845 0.8123 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5056 3.4311 0.1862 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9557 -0.7416 -1.5669 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5841 -2.4130 0.5285 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5169 -2.9030 -0.7558 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2046 -2.0915 -1.8269 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0429 0.7615 -0.1728 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0357 -4.5285 0.5746 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6859 -0.4448 0.1049 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6708 1.7193 -0.9694 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9568 -0.6934 -0.4137 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9415 1.4706 -1.4881 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5847 0.2644 -1.2101 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8343 -1.8292 0.5338 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8860 0.5854 -0.6710 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2236 0.0462 1.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1434 1.8931 1.9703 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8253 1.7881 -0.2488 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4002 -0.7180 1.8324 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7071 -0.0842 -2.3974 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2912 4.1798 0.1629 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3702 0.2648 0.9261 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1526 -2.4814 -2.8371 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3221 -5.2927 0.9036 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0510 -4.9291 0.6743 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2026 -1.1962 0.7250 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2364 2.6746 -1.2283 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4307 2.2149 -2.1099 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5713 0.0810 -1.6264 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 32 1 0 0 0 0 3 32 1 0 0 0 0 4 12 1 0 0 0 0 4 15 1 0 0 0 0 5 22 1 0 0 0 0 5 26 1 0 0 0 0 6 23 1 0 0 0 0 6 26 1 0 0 0 0 7 17 2 0 0 0 0 8 29 1 0 0 0 0 8 32 1 0 0 0 0 9 15 2 0 0 0 0 9 20 1 0 0 0 0 10 17 1 0 0 0 0 10 25 1 0 0 0 0 10 40 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 17 1 0 0 0 0 12 35 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 14 18 1 0 0 0 0 16 19 2 0 0 0 0 16 21 1 0 0 0 0 18 20 2 0 0 0 0 18 36 1 0 0 0 0 19 22 1 0 0 0 0 19 37 1 0 0 0 0 20 39 1 0 0 0 0 21 24 2 0 0 0 0 21 38 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 41 1 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 27 29 1 0 0 0 0 27 44 1 0 0 0 0 28 30 2 0 0 0 0 28 45 1 0 0 0 0 29 31 2 0 0 0 0 30 31 1 0 0 0 0 30 46 1 0 0 0 0 31 47 1 0 0 0 0 M END > 49795563 > 1 > 2 126 44 158 146 105 83 49 88 60 74 10 68 169 96 140 118 128 43 64 75 99 120 155 135 72 97 65 1 154 38 82 168 125 156 137 61 113 89 22 48 134 107 161 32 73 95 138 6 108 153 148 16 35 41 151 71 112 166 81 110 116 85 23 29 111 21 147 17 3 129 109 162 19 56 94 145 54 70 20 100 117 124 150 78 77 160 12 86 14 98 104 59 27 5 133 163 53 84 26 24 167 106 76 102 52 79 39 149 141 143 25 144 69 103 123 55 50 114 80 46 4 8 127 157 91 37 62 122 92 36 130 30 58 115 67 9 42 18 34 66 57 87 63 136 93 11 165 7 45 13 40 119 152 15 142 33 121 139 47 132 31 90 101 131 28 164 51 159 > 40 1 -0.34 10 -0.55 11 0.14 12 0.34 13 -0.14 15 0.39 17 0.57 18 -0.15 19 -0.15 2 -0.34 20 0.16 21 -0.15 22 0.08 23 0.08 24 -0.15 25 0.12 26 0.56 27 -0.15 28 -0.15 29 0.08 3 -0.34 30 -0.15 31 -0.15 32 1.3 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.37 41 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.36 6 -0.36 7 -0.57 8 -0.36 9 -0.62 > 7.2 > 10 1 10 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 5 4 11 12 13 15 rings 5 5 6 22 23 26 rings 6 16 19 21 22 23 24 rings 6 25 27 28 29 30 31 rings 6 9 13 14 15 18 20 rings > 32 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 02F7D1EB00000002 > 105.1585 > 51.02 > 10050765 1 18411982421198908177 10169797 241 18272933821737728022 10319688 140 18411699915708672832 11135926 11 18197200641785044988 11409948 35 18412542125216875975 117089 54 18127416640119769998 11719270 70 18339633556128563760 11763715 3 18191047666846521276 11828042 200 17910696284595135190 11963148 33 18196082463907744583 12107183 9 18057055605439895137 12422481 6 16845005685104744740 12559416 39 17980453716733198359 12623949 98 18412552019644945148 12655364 74 12023261471154438618 12655387 17 18126301757383912989 13553639 21 18411704279301942335 13553643 44 18118147937718606683 1361 4 18409448098614878595 13782708 43 18260830389196610215 13955234 65 18129092493324431368 14118638 360 18271807951558409809 14211702 104 18411978027319756939 14675020 138 18057592373752702112 14866123 147 17982451499691195609 15019793 15 18195806491064182407 15152005 304 17175195925773412675 15328684 2 16701200654557208395 15392192 29 17912656704750720300 15467298 65 17842547728928661007 15728490 83 18123758547669529995 17492 89 18340205185609055016 17909252 39 18413384333126349256 19301676 85 17402325976289774055 19301679 30 18343026605666315185 19303781 99 18265315241028613462 19319366 153 18128246995011151708 1979834 28 17132116801606527766 22956985 138 18265605500051480592 2303208 19 18186804699509792201 23424784 1240 18411138038932573029 23559900 14 18338783516768716809 23569914 152 17835202720955955565 24771750 20 17464545578132475181 25222932 49 18058163019611686988 32027 91 18338788997115019805 345986 75 17489873730093541656 34797466 226 17168145697631421621 3534868 343 18264499540497333773 404807 78 17897742087387080394 4073 2 18122065579119589449 439807 62 18334016064794941103 44062 13 18120936096941600684 4435113 14 18188784962732895979 46194498 28 18041838540251751997 463206 1 17975138643501159914 50009960 94 18116972452181657962 5104073 3 18060420183855758233 57527295 17 18263380096690461112 6058803 2 18199488583823080888 6201320 77 17461761378930708915 6700243 42 17385992975882574533 7970288 3 18051126987366582550 9831232 110 18261958578420975911 > 597.42 19.15 5.68 1.24 33.32 1.89 -0.27 18.83 0.38 -9 1.03 0.03 0.58 2.04 > 1343.875 > 315.5 > 2 5 10 $$$$