3345 -OEChem-05221305353D 53 55 0 0 0 0 0 0 0999 V2000 -3.7000 -2.9403 -0.0314 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2909 -0.1114 -0.4784 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8764 -0.7175 -0.0363 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4766 -1.0199 -0.2022 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9404 -0.4203 -1.5019 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6597 -0.5161 0.9880 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5661 -0.6478 -1.6387 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8373 -0.7417 0.7691 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7326 -0.2919 -0.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5059 0.3786 0.4882 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2795 0.6836 0.0623 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8870 -1.7228 0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9952 0.2192 0.3135 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3128 -1.1944 0.1652 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3214 1.2427 1.3046 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5847 1.3353 -1.0951 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3477 -2.3057 0.2534 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6318 -0.8815 0.8667 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7039 1.1761 -0.3973 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7053 2.5805 1.3984 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9684 2.6732 -1.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0287 3.2957 0.2454 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0096 -1.0288 0.7055 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0814 1.0288 -0.5586 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7343 -0.0737 -0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3624 -2.1101 -0.2568 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1021 0.6624 -1.5464 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4600 -0.8563 -2.3638 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9803 -1.0212 1.9074 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8000 0.5585 1.1496 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7659 -1.7204 -1.7631 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9046 -0.1462 -2.5537 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3201 -0.3087 1.6486 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0535 -1.8182 0.7685 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9914 -1.3578 -0.7077 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0464 0.1616 -1.5975 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2645 -0.0385 1.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2545 1.4462 0.5438 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5528 -0.5791 -0.7074 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3980 -0.5875 1.0716 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0829 0.6864 2.2049 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5516 0.8515 -2.0656 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3527 -1.8831 0.3501 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1624 -2.9480 1.1206 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3274 -2.9349 -0.6426 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0764 -1.6325 1.4212 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2042 2.0372 -0.8319 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7553 3.0642 2.3695 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2233 3.2291 -1.8989 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3290 4.3368 0.3186 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5179 -1.8876 1.1341 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6458 1.7722 -1.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8069 -0.1885 -0.1331 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 26 1 0 0 0 0 5 7 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 6 8 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 10 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 13 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 14 1 0 0 0 0 13 18 2 0 0 0 0 13 19 1 0 0 0 0 14 17 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 20 1 0 0 0 0 15 41 1 0 0 0 0 16 21 2 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 23 1 0 0 0 0 18 46 1 0 0 0 0 19 24 2 0 0 0 0 19 47 1 0 0 0 0 20 22 2 0 0 0 0 20 48 1 0 0 0 0 21 22 1 0 0 0 0 21 49 1 0 0 0 0 22 50 1 0 0 0 0 23 25 2 0 0 0 0 23 51 1 0 0 0 0 24 25 1 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 M END > 3345 > 0.8 > 1 19 98 53 87 56 27 89 36 9 61 24 54 90 11 63 86 101 16 95 42 77 34 40 70 20 7 30 73 85 102 84 21 62 81 97 3 17 22 78 60 79 92 25 100 43 83 64 33 12 67 71 76 31 44 46 48 59 4 18 32 47 82 65 74 28 41 68 15 6 99 23 39 96 55 45 38 80 93 29 10 13 75 50 66 57 69 91 52 103 8 88 35 58 37 72 94 51 26 5 14 49 2 > 32 1 -0.57 10 0.14 11 0.12 12 0.57 13 -0.14 14 0.06 15 -0.15 16 -0.15 18 -0.15 19 -0.15 2 -0.81 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 3 -0.48 4 0.3 41 0.15 42 0.15 46 0.15 47 0.15 48 0.15 49 0.15 50 0.15 51 0.15 52 0.15 53 0.15 7 0.27 8 0.27 9 0.27 > 8.2 > 6 1 1 acceptor 1 17 hydrophobe 1 2 cation 6 11 15 16 20 21 22 rings 6 13 18 19 23 24 25 rings 6 2 4 5 6 7 8 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00000D1100000001 > 82.3692 > 30.446 > 10076449 9 16988551421749220037 100830 39 18410572851655170552 10291535 26 17988928816941931753 105312 117 17417809522122235596 10595046 47 18334574668331032298 10638233 991 17968106369336519004 11101153 10 18263647436107004445 11135926 11 13686303439729384212 11315181 36 18113336427209717413 11524674 6 16773519974684719303 12107183 9 17903349317236309042 12107698 1 18340486771822268857 12166972 35 18335422417402743088 12236239 1 18040432204659995746 12403259 415 17561077029777519104 12596602 18 18333167271856468256 13073987 5 18408318900431687170 13583140 156 18130496479135357046 13631057 29 18410007780256891603 14068700 675 18262518238324219887 14150022 121 17703522038885892713 14251764 18 18187367649320697742 14856354 85 18340492278044650359 15021287 119 17167867456843939956 15183329 4 18260264132276347376 15778101 99 18339644442957678505 15876981 60 18334579061608160829 17844677 252 18410578426786140096 19303781 99 17341237540302021999 19489759 90 18410292523123147434 20281389 69 18411980261288683608 21033648 144 18197215850132150549 21033648 29 17346304995328218472 21130935 74 18334849499531822514 21236236 1 18335137591965802573 21792961 116 17775289331282932954 22956985 138 17257372376380535507 23081809 10 17821449054584425750 23198884 109 18186802500106715938 23522609 53 17822876194971299252 23559900 14 18117272777468500499 23569943 247 16952234432124326762 249057 25 18113910389491291988 2838139 119 18059285466549965408 3633792 109 17022893584425359263 3663271 9 18333729118388253946 497634 4 18113892775640409255 5104073 3 18267873795531965202 5969126 39 18201147846090225695 6327066 14 18118397350843125661 6431902 208 10159683708125070236 7226269 152 18338517435324060488 9996256 80 18334574651066656450 > 498.66 19.34 2.74 1.23 33.77 1.16 -0.13 -0.58 2.01 -6.71 0.24 -0.41 0.28 -0.68 > 1048.005 > 278.1 > 2 5 10 $$$$