73416 -OEChem-05032421563D 46 48 0 1 0 0 0 0 0999 V2000 2.1767 -0.6303 0.2223 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7255 1.1851 -1.1787 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6524 -1.4398 -0.6751 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0614 -2.3606 0.4839 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8605 -1.7410 0.2405 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2938 2.5746 -0.5068 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4914 -1.4858 0.2570 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8072 0.5543 0.1028 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5780 -0.3692 0.2747 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2273 0.3228 0.0755 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8215 1.6591 1.1675 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1210 -0.2322 0.1626 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9006 -0.1679 0.1047 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7103 0.7820 -0.1369 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4994 -0.5934 0.1199 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1859 -1.0367 0.2353 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0256 1.2565 -0.2584 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0735 0.3393 -0.1189 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6848 1.1801 -0.1472 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6176 1.6548 -0.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7310 -0.9832 0.1323 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4891 0.3807 -0.1646 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9172 -0.9069 0.0596 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2097 -3.2087 -0.6491 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0709 3.2664 0.4651 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5996 -0.8439 1.2628 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1902 0.7446 -0.9365 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1251 1.1065 0.8340 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8028 1.2431 2.1799 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9763 2.3450 1.0495 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7206 2.2788 1.0672 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9795 0.4358 0.0264 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2341 -0.7502 1.1205 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1845 -0.9721 -0.6429 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8239 0.5001 -1.8612 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5317 -1.0640 -1.5634 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4699 1.9181 -0.2650 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7635 2.7144 -0.4662 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1288 1.2319 -0.3459 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8915 -1.3700 0.1159 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6994 -3.2072 -1.2587 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3879 -4.2274 -0.2937 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0664 -2.8973 -1.2552 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7163 4.3006 0.5061 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9686 2.8320 1.4657 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1210 3.2823 0.1624 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 13 1 0 0 0 0 2 8 1 0 0 0 0 2 35 1 0 0 0 0 3 9 1 0 0 0 0 3 36 1 0 0 0 0 4 16 1 0 0 0 0 4 24 1 0 0 0 0 5 21 1 0 0 0 0 5 23 1 0 0 0 0 6 17 1 0 0 0 0 6 25 1 0 0 0 0 7 15 1 0 0 0 0 7 21 2 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 16 2 0 0 0 0 13 19 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 14 20 1 0 0 0 0 15 16 1 0 0 0 0 17 18 2 0 0 0 0 18 21 1 0 0 0 0 18 22 1 0 0 0 0 19 20 2 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 22 23 2 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 M END > 73416 > 0.8 > 9 33 98 97 32 70 60 58 103 86 50 39 43 64 22 96 81 74 94 5 95 91 65 71 41 13 17 4 69 34 46 27 29 38 15 37 101 56 78 84 82 55 66 20 93 51 76 25 80 77 19 57 102 21 26 68 99 10 23 49 6 100 3 75 12 36 89 8 62 28 24 45 90 1 2 47 59 48 53 72 92 40 83 16 88 85 73 7 52 42 87 11 30 14 44 54 63 67 18 31 79 35 61 > 27 1 -0.36 10 0.28 13 0.08 15 0.31 16 0.08 17 0.08 19 -0.15 2 -0.68 20 -0.15 21 0.4 22 -0.15 23 -0.01 24 0.28 25 0.28 3 -0.68 35 0.4 36 0.4 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 5 -0.28 6 -0.36 7 -0.57 8 0.28 9 0.28 > 6 > 11 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 6 acceptor 3 8 11 12 hydrophobe 5 5 18 21 22 23 rings 6 13 14 15 16 19 20 rings 6 7 14 15 17 18 21 rings > 25 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 00011EC800000009 > 95.7627 > 55.987 > 10 15 18338225086080682128 10050765 1 18194682554183331243 10411042 1 17905327678316543531 10595046 47 18334295379360552948 10906281 52 18261692406064620003 11315181 36 18187085065562332452 11524674 6 16773798125366922159 12107183 9 17684921406566397048 12236239 1 17603584140706731138 12390115 104 18271254819783897025 12403259 415 18131342016678309920 12516196 113 18272088322601483232 12838862 33 18336247000058273109 12916748 109 18408606963460942266 13073987 5 18408601431717119106 13140716 1 18192720162293267059 13288520 33 18409448107357774509 13402501 40 18413388748257185754 13533116 47 17632300047720513230 14790565 3 18410014329807457888 15042514 8 18192433197932146731 15196674 1 18337390431214457410 16087824 20 18411415113161060135 17844677 252 18342462547474207408 17980427 23 17822302270574349501 18681886 176 18337102466610877409 19489759 90 17967249797336500977 21033648 29 18059558205357175968 21236236 1 18410573959740694329 21267235 1 18335143146260843323 21279426 13 18268995272038802102 23402539 116 18341045310844342390 23559900 14 18267859656557765953 283562 15 18339361868590568753 2916195 48 18343295977245551856 3004659 81 18334576816273531634 335352 9 18408320004560048773 34797466 226 17775292703027770676 350125 39 18409450310386418597 3545911 37 18412263943973101004 4073 2 18040439932308585578 4214541 1 18409448068139118556 4325135 7 18333733528976866516 474229 33 18410292518775529974 5104073 3 18263362499380716370 59755656 215 18411136922347084567 59755656 520 17167857595641713690 9981440 41 18260554398455592699 > 474.29 15.76 2.74 0.77 17.92 0.07 -0.01 3.06 0.62 -2.34 -0.05 0.55 0.11 0.5 > 1029.673 > 261.2 > 2 5 10 $$$$