24980914 -OEChem-03282408223D 66 68 0 1 0 0 0 0 0999 V2000 -2.0861 -4.6954 -0.5326 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0352 0.3966 2.2815 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6017 1.7256 -1.2561 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5126 -0.9553 -0.6308 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0873 0.5207 1.3461 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9215 0.6399 1.7473 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1021 -0.1610 -0.0022 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6474 1.2629 2.4744 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0031 0.3533 0.2138 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0029 0.6954 2.8937 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3559 -0.1921 0.6750 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2550 0.1442 1.3599 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7524 -0.6227 0.1606 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2276 0.1279 2.1599 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6919 -2.1271 0.3862 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2996 0.4995 1.1787 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1733 -2.9067 -0.8369 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4221 0.9938 -0.7085 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0349 -0.4060 0.5139 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8632 1.3503 -0.7634 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0847 -0.0914 -0.4696 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8474 0.3626 -0.7224 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5806 -4.8633 0.4695 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2270 2.6936 -0.8571 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6748 1.1725 -0.4814 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4904 -1.0591 -1.3886 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1950 0.7183 -0.7753 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5746 3.0494 -0.9098 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5587 2.0617 -0.8689 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6706 1.4686 -1.4121 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4862 -0.7629 -2.3193 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0764 0.5008 -2.3311 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5847 -1.8948 -0.5948 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0396 1.2466 3.3269 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7486 2.3078 2.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1208 1.3379 -0.2548 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6274 -0.3300 -0.5454 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4156 1.3411 3.6782 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8656 -0.3049 3.3257 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2307 -1.2287 1.0163 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0221 -0.2109 -0.1952 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2412 -0.3458 -0.7604 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1965 -0.9539 2.3455 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5239 0.5904 3.1111 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2917 -2.3830 1.2684 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6574 -2.4109 0.6210 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8341 -0.6624 0.4924 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4369 1.5655 1.0216 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5260 -2.6845 -1.6920 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1943 -2.6375 -1.1236 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8484 -1.4644 0.6816 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7196 -5.9182 0.7222 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4562 -4.5306 -0.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5002 -4.3004 1.4019 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4762 3.4790 -0.8850 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4059 1.9499 0.2275 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0410 -2.0492 -1.3947 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0143 0.0084 -0.7478 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8580 4.0954 -0.9813 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6079 2.3400 -0.9096 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1340 2.4509 -1.4187 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8023 -1.5164 -3.0349 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8525 0.7310 -3.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1386 -2.8912 -0.5260 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1707 -1.8751 -1.5199 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2064 -1.7637 0.2973 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 23 1 0 0 0 0 2 12 2 0 0 0 0 3 18 2 0 0 0 0 4 22 1 0 0 0 0 4 33 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 12 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 14 1 0 0 0 0 7 13 1 0 0 0 0 7 18 1 0 0 0 0 7 47 1 0 0 0 0 8 10 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 11 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 13 1 0 0 0 0 13 15 1 0 0 0 0 13 42 1 0 0 0 0 14 16 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 17 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 19 2 0 0 0 0 16 48 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 19 51 1 0 0 0 0 20 22 1 0 0 0 0 20 24 2 0 0 0 0 21 25 2 0 0 0 0 21 26 1 0 0 0 0 22 27 2 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 24 28 1 0 0 0 0 24 55 1 0 0 0 0 25 30 1 0 0 0 0 25 56 1 0 0 0 0 26 31 2 0 0 0 0 26 57 1 0 0 0 0 27 29 1 0 0 0 0 27 58 1 0 0 0 0 28 29 2 0 0 0 0 28 59 1 0 0 0 0 29 60 1 0 0 0 0 30 32 2 0 0 0 0 30 61 1 0 0 0 0 31 32 1 0 0 0 0 31 62 1 0 0 0 0 32 63 1 0 0 0 0 33 64 1 0 0 0 0 33 65 1 0 0 0 0 33 66 1 0 0 0 0 M END > 24980914 > 1.2 > 6 84 25 58 62 78 93 12 68 71 28 94 55 23 86 51 87 69 95 37 77 19 56 53 98 91 57 92 43 42 44 65 70 18 85 22 99 61 75 40 31 33 97 81 48 88 39 66 54 64 41 82 27 63 47 21 49 36 35 30 89 38 16 60 80 5 26 72 50 34 76 79 20 7 73 90 13 83 29 3 45 17 32 52 46 67 96 15 74 10 2 24 1 59 9 4 14 11 8 > 44 1 -0.46 10 0.27 11 0.27 12 0.57 13 0.36 14 0.41 16 -0.29 17 0.23 18 0.54 19 -0.18 2 -0.57 20 0.09 21 0.03 22 0.08 23 0.23 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 0.28 4 -0.36 47 0.37 48 0.15 5 -0.66 51 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.81 60 0.15 61 0.15 62 0.15 63 0.15 7 -0.73 8 0.3 9 0.3 > 13.2 > 9 1 2 acceptor 1 23 hydrophobe 1 3 acceptor 1 4 acceptor 1 6 cation 1 7 donor 6 20 22 24 27 28 29 rings 6 21 25 26 30 31 32 rings 6 5 6 8 9 10 11 rings > 33 > 0 > 1 > 1 > 0 > 0 > 1 > 2 > 017D2DB200000006 > 95.8045 > 45.671 > 10 15 12179849390338577936 10119406 146 17632585950149032155 10369192 42 18188484680273315565 10391435 84 17845930836550070610 11135609 201 15140959565508390520 11273773 42 17095242523148035288 11273773 46 17703791405495408806 11411753 3 17986383606669119850 12539765 74 17458905925357903130 13540713 4 17772172361482969754 13690498 29 18267306611299946090 13757389 114 18335134306959380245 14849402 71 16515409559739445724 14931854 50 17988926639635949442 15131766 46 15864339272758346426 15183329 4 18271522009620201664 15230672 131 18339070510936931530 15276724 80 17240475863199870420 15347590 135 7925914781607939260 15510800 12 16702035188213995942 15664458 14 15936411194754824395 15685185 35 16298683767138900628 1577012 14 17603299328129371145 15927050 60 18270100376042058263 16126227 98 16081093666527408216 16990366 60 10230597831692615261 1768 4 14851610985798797372 18393751 57 12540702513631284760 19302320 297 13045955620935479310 2026 5 14836129806504061188 20505436 4 17821723910162303579 21307412 95 17846781823388390202 21585481 104 18186525372248780174 22224240 67 13623533428526493392 23522609 53 17678453074113483329 23559900 14 17560223847187401424 23569943 247 15626225684741568774 23576562 1 18189336942685533540 25269216 80 18114464560537185315 3610482 184 17676202481527927946 406291 66 14979954744990067316 4107672 100 18335984250194980651 4173938 188 14707222011281867441 44802255 64 18334299760106395243 474113 269 13758070770997337056 5265222 85 18338514256884438522 5470011 282 17917713522484856212 5758199 1 16153710899199205256 6703917 75 18410857621240672613 > 650.42 27.62 3.85 2.29 44.79 6.2 -1.14 -11.26 21.8 -9.65 1 4.23 -0.77 1.77 > 1340.255 > 374.4 > 2 5 10 $$$$