60417275 -OEChem-04252401413D 47 50 0 1 0 0 0 0 0999 V2000 3.1544 1.8022 1.1435 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2206 -1.1130 1.9012 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1600 0.9242 0.3093 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2148 -1.3236 -0.6114 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4716 -1.1151 1.4644 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5314 -0.0474 -0.6029 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3873 2.0992 0.7125 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2753 3.1368 -0.4101 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8924 -0.3093 -0.2318 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5412 0.9180 0.5495 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5925 -1.3512 -0.4770 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2898 -0.2675 0.0665 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6679 3.6154 -0.8223 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5842 4.3316 0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9172 -0.0575 -1.0612 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1516 -0.8776 1.1323 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2982 -0.3251 -0.6672 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3148 -2.4954 -0.8458 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6838 -0.3121 0.2063 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5489 -0.8544 0.6019 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7031 -2.5426 -0.7088 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3874 -1.4489 -0.1876 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3698 -0.0652 -1.5266 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8543 -1.1243 1.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6767 -0.3342 -1.1146 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9182 -0.8626 0.1541 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6057 0.3873 -1.6080 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8805 2.5593 1.5784 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6033 1.8048 1.0694 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1993 2.6798 -1.2868 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7669 -2.1148 -1.0616 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2508 2.8220 -1.2985 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5867 4.4207 -1.5618 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2290 4.0141 0.0291 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6779 5.0522 -0.8101 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5923 4.0034 0.2835 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1499 4.8500 0.8706 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7450 0.3541 -2.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7976 -3.3610 -1.2542 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2369 0.5236 0.6262 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6788 -1.4997 2.3818 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2479 -3.4332 -1.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4673 -1.4846 -0.0787 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2016 0.3464 -2.5186 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0531 -1.5357 2.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5078 -0.1315 -1.7840 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9365 -1.0701 0.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 16 2 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 10 1 0 0 0 0 4 6 1 0 0 0 0 4 11 1 0 0 0 0 4 31 1 0 0 0 0 5 16 1 0 0 0 0 5 20 1 0 0 0 0 5 41 1 0 0 0 0 6 9 1 0 0 0 0 6 27 1 0 0 0 0 7 8 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 30 1 0 0 0 0 9 15 2 0 0 0 0 9 16 1 0 0 0 0 10 12 1 0 0 0 0 11 12 1 0 0 0 0 11 18 2 0 0 0 0 12 19 2 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 17 1 0 0 0 0 15 38 1 0 0 0 0 17 20 1 0 0 0 0 17 23 2 0 0 0 0 18 21 1 0 0 0 0 18 39 1 0 0 0 0 19 22 1 0 0 0 0 19 40 1 0 0 0 0 20 24 2 0 0 0 0 21 22 2 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 23 25 1 0 0 0 0 23 44 1 0 0 0 0 24 26 1 0 0 0 0 24 45 1 0 0 0 0 25 26 2 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 M END > 60417275 > 0.8 > 3 9 14 8 16 13 12 4 15 17 10 18 6 5 7 2 11 1 > 34 1 -0.57 10 0.54 11 0.1 12 0.09 15 -0.18 16 0.62 17 0.03 18 -0.15 19 -0.15 2 -0.57 20 0.12 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 3 -0.66 31 0.4 38 0.15 39 0.15 4 -0.87 40 0.15 41 0.37 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.55 6 0.81 7 0.3 9 -0.12 > 3.6 > 10 1 1 acceptor 1 2 acceptor 1 4 cation 1 4 donor 1 5 donor 3 8 13 14 hydrophobe 6 11 12 18 19 21 22 rings 6 17 20 23 24 25 26 rings 6 3 4 6 10 11 12 rings 6 5 9 15 16 17 20 rings > 26 > 0 > 1 > 0 > 0 > 0 > 1 > 12 > 0399E4FB00000003 > 77.9031 > 50.798 > 10673678 19 17606134007293974348 10688039 33 18336828602453384876 11421498 54 13840250464911925221 11578080 2 15287077019818850964 12166972 35 18131067177853144329 12236239 1 16988843886518722391 12422481 6 17773611416267006161 12516196 113 18410293609765892470 12623949 98 17613470004477384051 12788726 201 18262233301339806226 13134695 92 18059292166492998193 13540713 4 17914043198099496198 13590594 115 18338806615609380177 13782708 43 17822864203248685011 13911987 19 18262537960677179102 140371 6 18335990864861549512 14386348 63 18260269650465816898 14790565 3 17690560110548886548 14840074 17 17989208161756794742 14866123 147 17760930645215378835 15081414 286 18338233868186657913 15420108 30 17403436959786240824 15775530 1 17465119514305264299 15848702 151 18341895199458021775 17138139 8 11965102820967121673 17349148 13 17346606291605795599 17357779 13 18339637850372542996 1813 80 18130522846071190190 18785283 64 18045222897197598093 200 152 17988641874318793931 20511986 3 16988548100895467883 20642791 13 18338234852271907640 20832881 197 18186798058920647275 21033650 10 16805887251900942508 21267235 1 18130511830329973382 21279426 13 18261664888404703901 21285901 2 18410571743595261118 21641784 216 18263383420868535508 21703447 108 18266168428182464418 221357 26 18334850607142221957 22182313 1 18267560486758855332 23175994 123 18335144184983227661 23402539 116 18342178813154366179 23536364 44 18116421549494983165 23559900 14 18336264642976816723 283562 15 18264773151667363122 345986 75 17632010828242619786 4015057 19 18338510976040925903 46194498 28 18187924044811244965 5104073 3 18057035806051720906 5283173 99 18042401344138712180 5969126 39 18340767023355565246 59755656 520 8790594897487073016 6086070 43 18115847686736375229 70251023 43 18270402668455694482 7495541 125 18261118525293148023 81228 2 18263365789748209776 9971528 1 18341607157101964209 9981440 41 17260454294303460241 > 508.39 11.32 3.58 1.28 6.4 5.29 -0.18 -8.49 1.57 -2.96 0.45 0.88 -0.25 1.17 > 1117.623 > 271.4 > 2 5 10 $$$$