44329042 -OEChem-04262411423D 51 54 0 1 0 0 0 0 0999 V2000 -5.4027 1.1554 1.1821 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7517 1.6279 -0.9580 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9485 2.7133 -0.4046 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4257 1.7616 -1.9244 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5800 -0.6554 -0.2336 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1382 -0.7681 -1.1739 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2728 0.1024 -0.4983 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9640 -0.8149 0.4673 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1951 0.6659 0.5426 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7708 0.2924 -0.3831 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0544 -1.6929 -0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3145 0.2579 1.0919 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5133 1.1998 0.1611 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3541 1.6396 -0.9862 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1576 -0.1155 1.3096 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5534 -2.9896 -0.6152 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4613 -1.4539 0.6781 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0619 0.9692 0.7731 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6504 -1.6485 -0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2174 0.6388 0.0568 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5661 -2.5262 0.8076 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7679 2.3223 0.9978 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9517 -2.8964 -0.5854 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0761 1.6392 -0.4071 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8630 -3.7699 0.2486 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6210 3.3216 0.5275 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0571 -3.9557 -0.4442 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7764 2.9797 -0.1715 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6139 0.1155 -1.5292 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4837 -1.2847 1.3085 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7657 1.1743 1.3983 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7305 -1.9192 0.8077 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6625 -1.1996 -0.7930 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5449 1.2092 1.5844 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8697 -0.4472 1.7063 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7898 -0.4662 -1.4726 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6462 -0.8984 -2.0495 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3559 -0.2020 2.3867 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9027 -2.8048 -1.4764 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3903 -3.6119 -0.9466 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9754 -3.5584 0.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2788 1.5108 0.9208 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6672 3.5563 -0.8199 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3519 -2.4438 1.3797 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9164 2.6363 1.5926 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8786 -3.0473 -1.1323 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9766 1.3803 -0.9579 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1682 -4.5967 0.3648 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3922 4.3656 0.7205 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2902 -4.9249 -0.8751 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4430 3.7571 -0.5328 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 42 1 0 0 0 0 2 13 2 0 0 0 0 3 14 1 0 0 0 0 3 43 1 0 0 0 0 4 14 2 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 10 1 0 0 0 0 6 36 1 0 0 0 0 6 37 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 29 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 30 1 0 0 0 0 9 13 1 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 11 16 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 15 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 19 1 0 0 0 0 17 21 2 0 0 0 0 18 20 1 0 0 0 0 18 22 2 0 0 0 0 19 23 2 0 0 0 0 20 24 2 0 0 0 0 21 25 1 0 0 0 0 21 44 1 0 0 0 0 22 26 1 0 0 0 0 22 45 1 0 0 0 0 23 27 1 0 0 0 0 23 46 1 0 0 0 0 24 28 1 0 0 0 0 24 47 1 0 0 0 0 25 27 2 0 0 0 0 25 48 1 0 0 0 0 26 28 2 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 M END > 44329042 > 0.8 > 6 22 11 12 20 10 18 2 19 3 15 14 16 1 7 4 21 17 9 8 13 5 > 41 1 -0.65 10 0.43 11 0.09 13 0.72 14 0.66 15 0.29 17 -0.14 18 -0.14 19 0.08 2 -0.57 20 0.08 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.1 3 -0.65 30 0.1 31 0.1 36 0.36 37 0.36 4 -0.57 42 0.5 43 0.5 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.17 50 0.15 51 0.15 6 -0.99 7 -0.19 8 -0.19 9 -0.1 > 7 > 13 1 1 acceptor 1 16 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 6 donor 3 1 2 13 anion 3 3 4 14 anion 6 17 19 21 23 25 27 rings 6 18 20 22 24 26 28 rings 6 5 15 17 18 19 20 rings > 28 > 3 > 1 > 0 > 0 > 0 > 1 > 1 > 02A4685200000006 > 99.8743 > 66.142 > 10165383 225 18335148630628424260 10411042 1 17834679288206125410 10863032 1 18343302595478814537 10948715 1 18268149949497395688 1100329 8 18339642239618629610 11370993 70 18267583705082389080 11552529 35 18059291080403965295 11578080 2 16951954068710195212 12107183 9 17767414487365969753 12173636 292 17979911932340427604 12422481 6 18189874514278316840 12553582 1 18051402981527297091 12633257 1 18337380531409929067 12788726 201 16604362567635626564 13140716 1 18335133211094243610 13224815 77 17749380494798801841 13533116 47 18271518733361539877 13583140 156 18130500950792528133 138480 1 18195246620575048474 13944108 23 16602923792621602757 14223421 5 18408880715944107901 14787075 74 17770220771298607691 14790565 3 18265338493712489500 16945 1 18266444439026305080 19591789 44 18267019638553612570 19930381 70 18410575102164863976 20691752 17 17530677731907704394 20739085 24 18259985998120035420 20775438 99 17615355434963652613 22393880 68 18342463680923060806 23559900 14 18341043017326440587 23566358 27 18411420574814003511 238 59 18047997914417032414 4280585 95 18054229830665929454 6287921 2 18335989747794837085 6442390 28 18195525015959857752 6443956 14 18266182729758128900 8272917 22 18341336608416306209 > 541.9 8.25 4.65 1.14 8.27 3.1 -0.08 -3.4 -0.02 -2.96 -0.4 0.12 -0.29 0.07 > 1192.085 > 289.5 > 2 5 10 $$$$