57560614 -OEChem-04252403173D 66 70 0 0 0 0 0 0 0999 V2000 3.9129 0.8070 0.6811 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.6988 -0.9182 1.4078 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.0850 3.8719 -2.0212 O 0 5 0 0 0 0 0 0 0 0 0 0 -5.5584 3.1011 0.0794 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2031 0.0922 -0.5082 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1780 0.6468 -0.4926 N 0 3 0 0 0 0 0 0 0 0 0 0 1.2163 -3.6960 -0.1038 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7046 -3.2777 0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3211 -2.5943 0.5121 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9906 -5.0176 0.6522 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8527 -3.9263 -1.5865 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9646 -1.8342 -0.3373 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5996 -1.2235 -0.0604 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9823 -0.9167 -0.3849 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3298 -1.4863 -0.6483 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3811 -0.3301 -0.2609 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8998 -0.3450 -0.2655 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4440 1.3598 0.0559 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7666 -0.5937 0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2548 -0.5903 -1.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3299 1.9023 0.7350 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7380 0.3099 -0.1587 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6254 2.0940 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1647 0.1008 0.1433 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3768 3.1430 1.3557 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0815 -1.4381 -0.2894 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4211 0.2923 -0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6826 3.3457 0.6305 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5671 3.8658 1.2991 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3567 -0.5867 1.0548 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9979 1.5527 -1.6078 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6559 0.7315 -0.5175 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5214 -1.0619 1.6737 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8202 0.2602 0.0966 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7527 -0.6221 1.1745 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2430 2.9817 -1.1384 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3176 -3.9445 -0.5904 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0399 -3.4214 1.0671 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7098 -2.9291 0.3777 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4967 -2.5472 1.5961 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0508 -5.3486 0.5701 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2215 -4.9101 1.7180 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6280 -5.8147 0.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2009 -4.2092 -1.6920 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4558 -4.7346 -2.0158 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0178 -3.0363 -2.2019 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1174 0.0590 -0.8436 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8977 -2.2263 -1.2048 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1487 0.6488 -0.6752 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0492 -1.5456 0.4753 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8191 -1.2432 -2.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8936 0.1023 -1.7961 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4723 1.2748 -0.5833 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5152 1.7258 -0.4913 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5151 3.5498 1.8746 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8593 -1.9746 -0.8420 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4605 -2.1792 0.2251 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5716 -0.8260 0.4746 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6040 3.9210 0.5970 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6317 4.8396 1.7768 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7096 1.3001 -2.4027 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0082 1.4715 -2.0647 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7416 1.4172 -1.3541 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4773 -1.7485 2.5129 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7896 0.5861 -0.2712 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6715 -0.9752 1.6360 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 21 1 0 0 0 0 2 24 1 0 0 0 0 2 30 1 0 0 0 0 3 36 1 0 0 0 0 4 36 2 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 5 20 1 0 0 0 0 6 24 2 0 0 0 0 6 27 1 0 0 0 0 6 31 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 11 1 0 0 0 0 8 12 1 0 0 0 0 8 37 1 0 0 0 0 8 38 1 0 0 0 0 9 13 1 0 0 0 0 9 39 1 0 0 0 0 9 40 1 0 0 0 0 10 41 1 0 0 0 0 10 42 1 0 0 0 0 10 43 1 0 0 0 0 11 44 1 0 0 0 0 11 45 1 0 0 0 0 11 46 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 13 16 2 0 0 0 0 14 47 1 0 0 0 0 15 17 2 0 0 0 0 15 48 1 0 0 0 0 16 19 1 0 0 0 0 16 49 1 0 0 0 0 18 21 1 0 0 0 0 18 23 2 0 0 0 0 19 22 2 0 0 0 0 19 50 1 0 0 0 0 20 26 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 25 2 0 0 0 0 22 24 1 0 0 0 0 22 53 1 0 0 0 0 23 28 1 0 0 0 0 23 54 1 0 0 0 0 25 29 1 0 0 0 0 25 55 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 27 30 1 0 0 0 0 27 32 2 0 0 0 0 28 29 2 0 0 0 0 28 59 1 0 0 0 0 29 60 1 0 0 0 0 30 33 2 0 0 0 0 31 36 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 32 34 1 0 0 0 0 32 63 1 0 0 0 0 33 35 1 0 0 0 0 33 64 1 0 0 0 0 34 35 2 0 0 0 0 34 65 1 0 0 0 0 35 66 1 0 0 0 0 M CHG 2 3 -1 6 1 M END > 57560614 > 1 > 1 21 10 7 16 20 5 6 18 9 17 8 11 4 2 12 19 14 3 15 13 > 45 1 -0.2 12 -0.14 13 -0.14 14 -0.15 15 -0.15 16 -0.15 17 0.2 18 0.1 19 -0.15 2 -0.08 20 0.37 21 0.1 22 -0.11 23 -0.15 24 0.33 25 -0.15 27 0.33 28 -0.15 29 -0.15 3 -0.9 30 0.04 31 0.41 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 0.91 4 -0.9 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 53 0.15 54 0.15 55 0.15 59 0.15 6 -0.18 60 0.15 63 0.15 64 0.15 65 0.15 66 0.15 8 0.14 9 0.14 > 7 > 10 1 3 acceptor 1 4 acceptor 1 5 cation 3 3 4 36 anion 3 7 10 11 hydrophobe 5 1 5 17 18 21 rings 5 2 6 24 27 30 rings 6 18 21 23 25 28 29 rings 6 27 30 32 33 34 35 rings 6 7 8 9 12 13 14 rings > 36 > 0 > 0 > 3 > 0 > 0 > 1 > 1 > 036E4E2600000001 > 120.4536 > 50.936 > 10 15 18260265278410149339 10369192 42 18336260227882272941 10625338 131 18410568453545369584 10835480 77 18190739739866769389 11062273 19 17908425745553903734 11181472 205 17773042943729499417 11456790 92 18335692803464407898 12013929 29 17912084941604639825 12522641 24 18113893815798364818 12925494 130 18127409180298919472 13811026 1 18334011696533795053 14068700 686 18336263419111772981 14118638 360 18262519183438440751 14565420 104 18334855022226742722 150020 25 18408325467183390511 15183329 4 15195295252150695120 15289351 153 18337947888505892648 15890870 6 18340206388437515328 16758388 162 18334850585994992010 19301679 30 10737271451668057362 19302320 297 18262794203196246688 19315958 150 18341333405452689960 21033648 29 18262797492939858170 21521721 280 18343306984766891611 23522609 53 17059794221504179539 23569914 2 17391307950245481997 23729417 116 16761719689979534294 34797466 226 17988648467088254031 437795 51 18341613732654339241 4403749 210 18265618865019814003 5109719 28 18411985766898414313 6695519 79 18266484107724898211 6697151 62 17469293978015849567 > 726.86 29.2 5.19 1.34 16.55 1.46 -0.11 -21.48 3.67 -6.46 -0.18 1.35 -0.46 5.32 > 1556.797 > 404.9 > 2 5 10 $$$$