71450937 -OEChem-05052417413D 62 64 0 1 0 0 0 0 0999 V2000 4.0255 -0.9371 0.7634 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9298 0.8259 -2.1811 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5248 0.0657 -1.6709 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1512 0.2230 3.0521 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6519 -0.9173 0.1948 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0897 -0.8965 1.5861 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5795 -1.7888 -1.8029 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8293 -1.8210 0.6809 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7901 -2.2271 -1.4169 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3369 0.6646 -0.8371 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0684 -0.7362 -0.2971 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8361 0.7906 -0.6529 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0586 0.0691 0.6701 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9395 0.9879 1.8785 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5898 -1.3896 -0.5222 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1941 -0.6351 1.4545 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4801 -1.3688 0.3581 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5517 0.4474 -0.1687 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6547 1.9737 -0.1161 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2491 -0.1852 1.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3737 2.6508 0.3831 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7059 -1.8088 -0.1311 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2245 -1.7173 1.1572 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1308 -2.2633 0.2418 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1199 2.4112 -0.4639 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8861 3.1557 0.0498 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6589 -2.1916 -2.1619 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6902 2.9536 -0.8816 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5486 3.6644 -0.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8191 1.4149 -0.2277 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2174 -1.5178 -1.0518 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1914 1.8247 -0.6777 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0167 -0.4621 0.7017 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9422 1.4331 1.9489 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6887 1.7846 1.8383 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2255 1.7057 -2.4712 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4771 0.1457 -1.4910 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8342 -0.2399 2.2313 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5044 0.0514 -0.5419 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7930 0.1678 -0.9058 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8964 2.3490 -1.1176 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4866 2.2600 0.5385 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2968 0.1820 1.5891 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0210 0.1271 1.9085 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1746 2.3677 1.4228 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5651 3.7318 0.4080 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1982 -2.0945 0.8232 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0701 -2.0902 2.1773 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3271 -1.9659 -0.7939 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1607 -3.3589 0.2647 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3271 2.7186 -1.4964 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8906 1.3401 -0.4911 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0732 0.8298 3.8079 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7067 -1.5487 1.6502 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1097 4.2262 0.1312 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6382 2.7989 1.0567 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7632 -2.5332 -3.1862 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9288 3.3330 -1.8819 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4729 1.8839 -0.9836 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8408 3.2738 0.6200 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3872 3.5175 -1.0478 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3728 4.7405 -0.2638 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 13 1 0 0 0 0 2 10 1 0 0 0 0 2 36 1 0 0 0 0 3 12 1 0 0 0 0 3 37 1 0 0 0 0 4 14 1 0 0 0 0 4 53 1 0 0 0 0 5 11 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 16 2 0 0 0 0 6 17 1 0 0 0 0 7 15 2 0 0 0 0 7 27 1 0 0 0 0 8 22 1 0 0 0 0 8 24 1 0 0 0 0 8 54 1 0 0 0 0 9 22 1 0 0 0 0 9 27 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 12 32 1 0 0 0 0 13 14 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 17 1 0 0 0 0 16 38 1 0 0 0 0 17 22 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 21 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 23 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 25 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 23 24 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 25 26 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 28 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 27 57 1 0 0 0 0 28 29 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 29 62 1 0 0 0 0 M END > 71450937 > 1.2 > 1 169 129 134 174 112 147 35 157 45 23 111 164 69 91 38 149 71 97 161 96 48 95 84 62 158 55 106 64 114 138 77 128 135 70 27 22 76 92 137 58 103 122 143 85 176 80 8 67 121 14 159 150 173 118 104 89 168 47 110 82 140 41 160 136 145 30 116 153 172 73 33 98 61 28 79 154 151 155 124 49 162 170 99 46 120 53 109 119 26 152 93 12 139 141 126 105 74 144 81 175 15 56 37 148 9 127 142 165 86 42 51 52 68 156 29 7 108 100 87 25 75 171 94 123 117 88 66 57 36 43 54 146 65 11 83 21 133 166 163 44 16 17 101 78 40 10 90 132 130 13 60 50 125 5 34 59 113 72 39 24 102 3 20 167 18 32 131 2 6 19 4 115 63 31 107 > 26 1 -0.56 10 0.28 11 0.54 12 0.28 13 0.28 14 0.28 15 0.11 16 0.04 17 0.23 2 -0.68 22 0.41 24 0.37 27 0.47 3 -0.68 36 0.4 37 0.4 38 0.15 4 -0.68 5 0.05 53 0.4 54 0.4 57 0.15 6 -0.57 7 -0.57 8 -0.87 9 -0.62 > 13 > 16 1 1 acceptor 1 2 acceptor 1 2 donor 1 29 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 8 cation 1 8 donor 3 5 6 16 cation 3 5 7 15 cation 3 7 9 27 cation 5 1 10 11 12 13 rings 5 5 6 15 16 17 rings 6 7 9 15 17 22 27 rings > 29 > 4 > 0 > 0 > 0 > 0 > 1 > 3 > 0442413900000001 > 46.921 > 81.816 > 10864689 126 18198058071517699485 11135609 149 15623994668648961108 11488393 25 17557438586703367391 12107698 1 18263083370316154283 12293681 4 18115603684790562627 12422481 6 18411417302054094793 12467345 10 17894353267700577309 12596602 18 17095245838904817475 12788726 201 18187372060146674272 12969540 114 16988843878013222767 131258 38 17749102318726103752 13402501 40 18412545375926721009 14341114 328 17967819318917043125 15968369 153 18200030775777170564 1601671 61 18342183266982581047 173720 79 18260819354903199352 18769570 83 18334857229580813729 21033648 29 17989480848724203866 21859007 373 18130783413769517672 23557571 272 18340501005438703542 3052486 1 18334007307061362160 338550 245 18188779486201395349 > 548.42 13.19 3.7 1.91 0.79 2.8 0.29 2.63 4.25 -4.42 -0.93 2.51 -0.55 0.48 > 1124.328 > 314.1 > 2 5 10 $$$$