59755709 -OEChem-04262408563D 48 47 0 1 0 0 0 0 0999 V2000 2.8170 -1.8850 -0.6110 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1734 1.6568 1.7207 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7580 1.0565 -0.4431 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1201 2.9074 -0.2585 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2218 2.1957 -0.4687 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9679 2.9938 -1.5322 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0736 2.1868 0.7983 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3020 1.6506 -2.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3718 0.9267 -1.7526 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4557 -2.2541 -0.8205 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3669 1.3694 -0.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3790 -3.5274 -1.6749 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4690 1.5660 0.6744 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0473 0.1994 -0.0714 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8029 -2.4049 0.5247 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0365 -3.9694 -2.0294 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4343 0.1049 1.8466 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6317 -0.3646 1.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2066 -1.6290 0.9481 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8373 -1.0018 2.6674 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8279 -1.7779 2.2442 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0716 3.9300 0.0904 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6767 2.4119 0.5415 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7728 2.6934 -1.2763 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0546 1.1611 -0.7897 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4250 3.5694 -2.2926 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8775 3.5707 -1.3279 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5404 1.6417 1.5874 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2060 3.2176 1.1506 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6342 1.2541 -2.8753 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5427 -0.0190 -2.2624 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9928 -1.4354 -1.3854 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9364 2.0337 0.0343 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1459 1.9564 -1.2236 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8986 -4.3481 -1.1635 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9431 -3.3611 -2.6015 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1979 -3.1825 1.1753 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9278 -0.2056 -0.5640 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5765 -3.1692 -2.5453 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6033 -4.2496 -1.1364 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0038 -4.8399 -2.6921 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7687 0.8773 2.5519 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6840 0.5892 1.2225 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2183 -1.1862 1.4781 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5713 -0.8704 0.2653 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2627 -1.1856 3.6509 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4579 -2.5609 2.9004 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8248 -1.0575 -0.1004 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 48 1 0 0 0 0 2 13 1 0 0 0 0 3 13 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 7 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 13 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 9 2 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 10 32 1 0 0 0 0 11 14 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 16 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 14 18 2 0 0 0 0 14 38 1 0 0 0 0 15 19 2 0 0 0 0 15 37 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 18 1 0 0 0 0 17 20 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 19 21 1 0 0 0 0 19 45 1 0 0 0 0 20 21 2 0 0 0 0 20 46 1 0 0 0 0 21 47 1 0 0 0 0 M CHG 1 2 -1 M END > 59755709 > 1.4 > 1 90 11 51 122 80 92 66 55 15 102 12 127 61 91 41 105 16 53 103 29 46 104 21 130 14 106 64 101 89 131 82 25 125 94 34 87 3 18 28 115 13 77 100 107 97 116 39 99 47 85 32 117 108 26 96 118 109 31 56 7 112 57 69 123 71 40 17 70 78 10 5 36 52 67 42 6 4 113 124 73 24 23 110 84 45 126 33 50 48 88 30 62 44 19 59 27 111 121 120 49 86 22 128 35 132 68 20 37 93 72 98 79 81 43 38 58 8 75 63 83 60 119 9 2 129 76 114 65 95 54 74 > 26 1 -0.68 10 0.42 11 0.28 13 0.91 14 -0.29 15 -0.29 17 0.28 18 -0.29 19 -0.15 2 -0.9 20 -0.29 21 -0.15 3 -0.9 30 0.15 31 0.15 37 0.15 38 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.4 6 0.14 7 -0.11 8 -0.29 9 -0.29 > 12 > 7 1 1 acceptor 1 1 donor 1 16 hydrophobe 1 2 acceptor 1 3 acceptor 3 2 3 13 anion 5 4 5 6 7 8 hydrophobe > 21 > 0 > 1 > 4 > 0 > 0 > 1 > 1 > 038FCCBD00000001 > 19.0029 > 35.577 > 11321824 6 16748489824906882273 12156800 1 16468606828778572771 12467345 10 14979412668435137172 13402501 40 18260271832356351360 19777482 4 17110992193870815355 19930381 70 18270679745385381255 20600515 1 17240488047795209541 20905425 154 17969487247865066489 21141583 151 17472140579059001379 238918 7 18409158922719602016 328310 18 16532626571969777838 35225 105 16765383760505602045 5283178 26 18191605226594211064 84936 31 18200334168256199323 > 414.56 6.04 4.88 2.58 0.43 1.99 -0.44 -2.52 -1.31 3.25 2.59 -0.94 1.21 2.97 > 789.16 > 252.5 > 2 5 10 $$$$