24881954 -OEChem-04252414083D 58 61 0 0 0 0 0 0 0999 V2000 -6.8541 -1.5352 1.6396 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2505 4.8104 0.8358 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.4923 -0.4934 -0.2348 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3082 0.7998 -0.5131 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6287 -0.5175 -1.4177 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1909 -0.2388 -1.0684 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8922 -0.2904 -0.6375 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3236 -1.7340 0.5373 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6407 0.9885 -0.7714 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0004 -0.5295 -0.6401 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1525 -1.1992 -0.9856 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8234 -0.0833 0.5548 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0640 -1.7011 1.8723 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3274 -1.0710 -0.4338 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5927 1.8151 -0.1714 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2825 2.3215 -0.7147 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8844 -2.1132 -0.0366 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9778 -1.7379 -1.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9556 -0.9252 0.8030 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2515 -2.6703 0.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2563 -2.2591 -1.2735 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2341 -1.4463 1.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7044 2.0613 -0.9773 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3791 2.5807 0.9748 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2814 -3.7573 1.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2890 -1.5781 0.4983 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6023 3.0729 -0.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2771 3.5923 1.3152 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3887 3.8384 0.5093 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9357 0.2550 -2.1358 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7123 -1.4710 -1.9569 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9623 0.6170 -1.2514 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2478 -1.1208 -1.2625 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6362 -2.6101 -0.0475 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2665 -1.8852 0.7836 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2406 -2.2638 -1.1584 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5191 0.7914 1.1402 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8430 0.1003 0.2004 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8762 -2.6286 2.4227 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7078 -0.8737 2.4960 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5065 2.6023 0.3191 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6582 3.0981 -1.1680 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2303 2.3283 -1.2626 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5052 -1.8580 -2.4440 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4621 -0.4230 1.6315 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5862 -3.1526 -0.7527 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7491 -2.7748 -2.0933 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7033 -1.3237 1.9738 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8816 1.4895 -1.8848 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4687 2.3933 1.6287 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0356 -3.3531 2.2548 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2769 -4.2100 1.3304 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5634 -4.5540 1.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2947 -2.0086 0.5539 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2959 -0.8065 -0.2796 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0830 -1.0872 1.4556 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4658 3.2673 -1.2661 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1136 4.1857 2.2100 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 29 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 15 1 0 0 0 0 5 6 1 0 0 0 0 5 30 1 0 0 0 0 5 31 1 0 0 0 0 6 9 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 13 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 16 1 0 0 0 0 10 11 2 0 0 0 0 10 14 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 15 23 2 0 0 0 0 15 24 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 20 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 18 21 1 0 0 0 0 18 44 1 0 0 0 0 19 22 2 0 0 0 0 19 45 1 0 0 0 0 20 25 1 0 0 0 0 20 26 1 0 0 0 0 20 46 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 23 27 1 0 0 0 0 23 49 1 0 0 0 0 24 28 2 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 27 29 2 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 M END > 24881954 > 0.8 > 1 21 8 7 12 10 18 22 11 5 4 17 19 9 20 3 16 6 2 13 15 14 > 36 1 -0.46 10 -0.2 11 -0.15 12 0.23 13 0.23 14 0.05 15 -0.02 16 0.18 17 -0.14 18 -0.15 19 -0.15 2 -0.19 20 0.14 21 -0.15 22 -0.15 23 -0.15 24 -0.15 27 -0.15 28 -0.15 29 0.19 3 -0.81 36 0.15 4 0.33 44 0.15 45 0.15 47 0.15 48 0.15 49 0.15 5 0.45 50 0.15 57 0.15 58 0.15 6 -0.18 7 0.27 8 0.27 9 -0.33 > 6.2 > 7 1 3 cation 1 4 cation 3 20 25 26 hydrophobe 5 4 6 9 10 11 rings 6 1 3 7 8 12 13 rings 6 14 17 18 19 21 22 rings 6 15 23 24 27 28 29 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 017BAB2200000001 > 84.1168 > 35.523 > 10006869 2 18131077052337074177 10074138 170 17618770376055492216 10369192 42 17608374862950974629 10675989 125 18055921141489920768 1100329 8 18196091040851945717 12422481 6 18192689345164713032 12644460 14 18270687587958662277 13140716 1 17907570681762094388 13540713 4 18115290251262928413 13540713 5 17844234345326062511 13673619 4 18040440971263363935 13782708 43 18113903784449242731 13955234 65 18338797939242114056 14028597 1 17774451610633759872 14114211 68 18044114555771215876 14347424 109 18339654408204458579 14739800 52 16987994041751209977 14790565 3 17618224352816818317 14955137 171 18342175527446180510 15475509 35 17748825224569095115 15475509 84 18272100361901638857 15927050 60 17909827970775930566 16992787 43 18339647849716148220 17686467 74 18263915550738104834 17913733 40 18125160687019299241 17980427 26 17628052809737100404 1813 80 18130231458405165534 19611394 137 18334860533023282946 21033648 29 17344605073137542107 21049683 271 18261399961958051548 21344244 78 17775010072403807259 21421861 104 18272375307884207973 21639891 77 18118674427066176884 21796203 349 18269014066599950706 21927370 108 18268713814632389738 22182313 1 17969201456868308109 2260408 40 17060065800079765183 22849341 161 18273218581789231447 23559900 14 17894630375012052799 249999 5 18338517572520082800 3178227 256 18408892815310586195 3411729 13 18267589189650462149 350125 39 18411418401972352973 3552219 110 18262533494153251540 376196 1 16624900254862929664 42626532 9 17531549641103996073 469060 322 18127138472140562282 5385378 56 18268709592215742664 6371380 46 18187360971063244957 6679774 75 17899401263819281696 6703917 75 17327748799463956580 8863177 126 18041851713575669019 9841814 1 18341903990770845399 9962374 69 18341321280490949607 > 583.42 14.33 5 1.52 15.86 5.63 -0.18 -14.27 -5.65 -8.37 -1.92 0.77 -0.36 1.09 > 1243.247 > 332.2 > 2 5 10 $$$$