51202036 -OEChem-04262410363D 52 53 0 0 0 0 0 0 0999 V2000 -1.2248 1.8947 -1.8165 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5034 -1.7783 -1.7143 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7222 -0.5360 -0.9571 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2837 -1.8191 1.3129 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1004 0.1639 0.6105 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3925 -1.9387 -0.3801 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5037 0.5795 1.0702 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6883 0.1252 -0.0099 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4715 1.6240 0.8220 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2011 -1.4026 0.7079 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7858 -0.0804 -0.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1991 -1.3369 -0.7953 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2091 -0.4188 0.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5095 0.5348 -0.5624 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8605 1.1721 1.2537 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0640 2.9097 1.5309 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9182 -3.1502 -1.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6700 0.7756 -0.5942 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0704 0.6144 -0.2817 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4207 1.4876 -1.5556 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5116 -0.5359 0.3724 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9822 1.6093 -0.6343 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8646 -0.6913 0.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7765 0.3036 0.3215 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3352 1.4539 -0.3328 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2880 -2.7873 1.6382 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9655 1.2271 0.2157 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4931 1.8161 -0.2575 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5761 -0.9361 1.4718 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7463 -2.2193 1.1949 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6227 -0.3346 1.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5873 0.6634 -0.1055 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0778 0.5432 1.9920 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6055 1.9483 1.0504 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1626 0.2661 0.7171 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8884 0.9440 2.3251 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7735 3.7161 1.3183 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0713 3.2357 1.2016 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0213 2.7696 2.6168 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9263 -2.9646 -1.3841 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2810 -3.4677 -1.8348 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9464 -3.9476 -0.2571 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2153 1.9504 -2.1235 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7665 -1.2840 0.6222 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7007 2.5389 -1.1196 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9854 2.2692 -0.6309 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8202 -3.2037 0.7395 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5535 -2.3896 2.3469 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7975 -3.6154 2.1421 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7218 2.1598 0.7356 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9850 1.3487 -0.8727 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9791 0.9482 0.5222 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 20 1 0 0 0 0 2 12 2 0 0 0 0 3 13 2 0 0 0 0 4 23 1 0 0 0 0 4 26 1 0 0 0 0 5 24 1 0 0 0 0 5 27 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 6 17 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 7 33 1 0 0 0 0 8 14 1 0 0 0 0 8 18 2 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 9 28 1 0 0 0 0 10 13 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 14 20 2 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 19 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 20 43 1 0 0 0 0 21 23 1 0 0 0 0 21 44 1 0 0 0 0 22 25 2 0 0 0 0 22 45 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 M END > 51202036 > 1.2 > 3 132 121 60 144 123 94 12 87 74 91 55 82 150 34 99 145 25 119 127 39 56 151 50 125 17 16 37 85 128 65 142 43 137 84 67 157 92 118 141 147 68 71 61 57 41 72 97 138 104 48 23 15 13 31 117 106 154 133 102 113 111 146 86 75 110 11 22 131 69 73 101 122 83 45 100 53 64 120 130 27 66 14 126 54 28 152 107 62 115 7 109 158 63 26 143 9 19 103 42 90 30 136 93 81 32 70 149 36 8 79 124 76 98 33 52 29 105 21 140 58 47 96 95 129 135 89 134 40 46 116 88 10 139 80 78 35 38 114 108 24 153 51 6 112 77 2 155 4 44 156 49 20 18 148 59 5 1 > 30 1 -0.08 10 0.36 11 0.24 12 0.57 13 0.57 14 0.05 17 0.3 18 0.33 19 0.05 2 -0.57 20 -0.11 21 -0.15 22 -0.15 23 0.08 24 0.08 25 -0.15 26 0.28 27 0.28 3 -0.57 33 0.37 4 -0.36 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.36 6 -0.66 7 -0.73 8 -0.57 9 0.3 > 10 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 1 8 acceptor 3 9 15 16 hydrophobe 5 1 8 14 18 20 rings 6 19 21 22 23 24 25 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 030D47F400000003 > 78.1776 > 45.677 > 10 15 18410851079878783008 10165383 225 18413670228394144068 10835480 77 18340481167180455149 12516196 113 18411700959259365621 12596602 18 17632860840708652570 12730499 353 18343021078491570686 12838862 33 17894900820897706485 13383668 362 18117567447402669113 14461889 52 18407759257460880034 146900 427 18273491278485564634 14840074 17 16487254369876475873 15183329 4 11600012054837149604 15475509 35 17314215667732945658 17349148 13 15068625942332441436 17492 89 17680165237910356315 19315958 150 18343587317920416283 1979834 28 18410012135532922188 21130935 74 18340774724438272219 21623969 137 18413669128275783408 22122407 14 17275108331959498793 22224240 67 18342171176422971598 23536364 44 8213876872147750399 23559900 14 18333735736906801301 3004659 81 17241063023440879575 3178227 256 18272645715874954522 335352 9 18040722455462544343 3383291 50 17894642483000205827 34797466 226 17704075066737041340 394071 54 17704075114250972840 397830 11 18340490070478328682 4073 2 18335424577512551227 4325135 7 17822301167010262958 4340502 62 18187078447829976514 437795 51 18130506426944168752 4403749 210 18270955860100936223 5104073 3 18263919935028866664 5364581 5 18263924508895152441 54076057 255 15841262727631998602 9953998 17 18335134319390913305 > 521.08 21.59 2.84 1.5 2.74 1.22 0.14 -6.09 -10.63 2 -0.14 0.95 -0.04 4.23 > 1068.372 > 304.9 > 2 5 10 $$$$