70691676 -OEChem-04192410153D 49 51 0 1 0 0 0 0 0999 V2000 4.7787 2.8988 -0.0791 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5728 -0.6753 0.9873 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5438 -3.2258 -1.3399 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8492 -3.2959 0.1613 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3722 1.4062 0.4577 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0994 2.8292 -0.6771 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6575 3.4022 -0.8518 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2482 -0.7519 0.2470 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1386 0.9602 -0.0917 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3654 -2.5420 0.5500 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1559 0.5849 -0.0742 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6535 -1.7142 0.3589 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8888 3.8395 1.3502 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1148 -2.0036 -0.9171 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5930 -2.1178 -0.6020 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5462 -1.5071 0.4081 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8225 -0.9132 0.3017 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1920 0.3481 -0.4671 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0142 -1.2677 0.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1216 0.5889 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8593 -0.1904 0.1081 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2261 -0.4487 0.1327 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5734 0.3756 -0.0596 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7105 -2.6682 0.5507 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3173 1.6945 -0.2517 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8379 1.5276 -0.1965 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5484 2.8662 -0.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9546 -1.2587 -1.7062 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2260 -2.1507 -1.4934 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3247 -2.3225 1.1072 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5728 -1.1076 1.0765 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3961 0.6316 -1.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1197 0.1946 -1.0284 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0360 -3.5212 -2.1247 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7992 -3.3069 0.3689 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9753 1.2436 -0.1113 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7863 1.5137 -0.2455 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8576 -0.3217 -0.8568 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8745 -0.0709 0.8958 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0883 -3.6694 0.7289 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0322 2.1397 -1.2135 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0016 2.4040 0.5243 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1672 0.8620 -1.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1262 1.0585 0.7513 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0098 4.0171 1.8531 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6669 3.6217 1.9858 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3030 3.3506 -1.2755 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6330 2.7246 -0.2859 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2644 3.5412 0.4886 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 2 0 0 0 0 1 7 2 0 0 0 0 1 13 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 3 14 1 0 0 0 0 3 34 1 0 0 0 0 4 15 1 0 0 0 0 4 35 1 0 0 0 0 5 18 1 0 0 0 0 8 16 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 20 2 0 0 0 0 9 21 1 0 0 0 0 10 19 2 0 0 0 0 10 24 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 11 37 1 0 0 0 0 12 22 1 0 0 0 0 12 24 2 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 28 1 0 0 0 0 15 17 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 18 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 19 21 1 0 0 0 0 20 36 1 0 0 0 0 21 22 2 0 0 0 0 23 25 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 25 26 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 26 27 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 M END > 70691676 > 1 > 1 51 85 69 83 79 30 56 80 32 71 88 95 75 49 61 18 37 57 73 92 45 66 40 50 78 53 81 91 44 46 74 20 55 59 13 43 90 25 54 10 11 64 82 76 84 28 65 22 86 31 63 42 94 58 16 38 35 5 17 33 62 36 34 24 89 77 70 19 4 41 7 29 93 9 21 14 96 26 39 6 72 52 68 2 23 48 12 27 3 87 60 47 8 15 67 > 31 1 1.62 10 -0.57 11 -0.87 12 -0.62 13 -0.98 14 0.28 15 0.28 16 0.54 17 0.28 18 0.28 19 0.11 2 -0.56 20 0.04 21 0.23 22 0.41 23 0.37 24 0.47 3 -0.68 34 0.4 35 0.4 36 0.15 37 0.4 4 -0.68 40 0.15 45 0.42 46 0.42 5 -0.46 6 -0.65 7 -0.65 8 0.05 9 -0.57 > 9 > 17 1 11 cation 1 11 donor 1 13 donor 1 2 acceptor 1 27 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 6 acceptor 1 7 acceptor 3 10 12 24 cation 3 8 10 19 cation 3 8 9 20 cation 5 2 14 15 16 17 rings 5 8 9 19 20 21 rings 6 10 12 19 21 22 24 rings > 27 > 4 > 0 > 0 > 0 > 0 > 1 > 3 > 0436AB5C00000001 > 49.4065 > 86.906 > 10050765 1 18409167744757131163 10411042 1 17761773962435247642 10673678 19 18342741840332945553 10835480 77 18409728465653687109 11135609 127 18343011186338005469 12741549 16 17843671172329494090 12925494 130 18338232786197739049 13540713 4 18263945348066072531 14117953 113 18342459201841870518 14790565 3 17978234082176492116 15840311 113 18335704889328604309 17980427 23 17750796738763506846 19427546 62 18411699889380381998 20715895 44 18410011026613376488 21304253 335 18187651335556752453 21315764 268 18189049798826511789 21521721 280 18410579449357440201 21859007 373 17386836228450398925 23559900 14 18411700946517349682 335352 9 18265617589140103326 3411729 13 18334293193074831184 3472631 163 18409166606421654927 397830 11 18114196258915651313 4073 2 18259988202007886347 4340502 62 15864361186404301259 44555599 121 18058173826404070361 465052 167 8286199457087936809 5104073 3 18040996271415710619 6898599 12 18271803592551376063 > 494.39 17.93 4.53 0.87 33 2.02 0.02 20.58 1.75 -5.89 0.12 -0.7 0 1.36 > 1022.977 > 285.2 > 2 5 10 $$$$