25058126 -OEChem-09272321113D 47 47 0 1 0 0 0 0 0999 V2000 0.8620 0.1945 -2.2987 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3772 -3.3843 -0.7859 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9822 -2.0125 1.0412 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8147 -1.4304 -0.9793 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7098 -0.5647 0.8271 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2184 -0.8874 -1.3625 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4088 3.6022 1.4139 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7051 2.3983 2.3808 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4706 -1.6819 0.3554 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1734 0.9262 0.1167 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1900 0.9150 -1.3252 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1245 -1.1527 0.6781 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1294 -1.5326 1.7808 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4179 -1.3369 -0.6798 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8632 0.1467 1.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3527 -2.8063 1.4496 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2404 0.1190 -1.1070 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8446 0.6425 -0.0458 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5228 -2.6850 0.2128 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7050 1.9942 -2.3014 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8501 -1.5877 -0.2383 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 2.4872 -0.9019 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4024 1.9513 0.1645 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9730 -0.3431 -0.2936 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4494 2.6738 1.4680 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4764 3.3548 -0.5967 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8444 -1.9679 0.5414 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5928 -1.0269 -0.2708 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4437 -0.6964 1.9587 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6763 -1.6926 2.7181 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2788 -2.0223 -1.5266 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1232 0.9361 1.2148 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4019 0.0022 1.9725 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0458 -3.6420 1.2976 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2931 -3.0736 2.2946 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1260 0.4438 -1.6661 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3039 1.5775 0.2971 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5562 -1.2000 1.2453 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6106 2.4362 -2.7305 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1323 2.2609 -2.9546 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8502 1.3622 -1.9602 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4331 1.5809 -1.1863 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1373 3.7376 -1.3688 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6626 3.7127 0.4089 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9206 -2.1664 1.2816 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4385 -1.2013 0.6651 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4847 4.1091 2.2502 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 20 1 0 0 0 0 2 19 2 0 0 0 0 3 21 1 0 0 0 0 3 45 1 0 0 0 0 4 21 2 0 0 0 0 5 24 1 0 0 0 0 5 46 1 0 0 0 0 6 24 2 0 0 0 0 7 25 1 0 0 0 0 7 47 1 0 0 0 0 8 25 2 0 0 0 0 9 14 1 0 0 0 0 9 19 1 0 0 0 0 9 38 1 0 0 0 0 10 17 1 0 0 0 0 10 23 2 0 0 0 0 11 18 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 16 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 17 1 0 0 0 0 14 21 1 0 0 0 0 14 31 1 0 0 0 0 15 18 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 19 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 18 24 1 0 0 0 0 18 37 1 0 0 0 0 20 22 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 22 23 1 0 0 0 0 22 26 2 0 0 0 0 23 25 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 M END > 25058126 > 1 > 1 93 33 42 118 114 125 21 58 78 70 94 126 105 20 120 87 75 112 50 32 68 53 52 113 11 64 124 121 108 130 18 38 104 2 61 122 102 29 117 110 43 99 19 116 119 98 54 123 128 17 83 13 109 74 28 107 30 111 129 27 6 91 89 90 5 35 23 82 81 12 26 127 86 72 63 84 77 97 76 115 39 10 8 103 92 15 73 60 59 34 44 36 79 62 4 16 69 65 9 47 49 40 85 41 106 7 100 14 96 37 45 22 88 25 55 66 95 51 31 101 48 80 56 57 3 71 46 67 24 > 31 1 -0.46 10 -0.7 11 -0.99 14 0.36 16 0.06 17 0.48 18 0.33 19 0.57 2 -0.57 20 0.37 21 0.66 22 -0.12 23 0.44 24 0.66 25 0.72 26 -0.3 3 -0.65 38 0.37 4 -0.57 41 0.36 42 0.36 43 0.15 44 0.15 45 0.5 46 0.5 47 0.5 5 -0.65 6 -0.57 7 -0.65 8 -0.57 9 -0.73 > 11.6 > 16 1 10 acceptor 1 11 cation 1 11 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 donor 3 3 4 21 anion 3 5 6 24 anion 3 7 8 25 anion 4 12 13 15 16 hydrophobe 6 1 10 17 20 22 23 rings > 26 > 3 > 0 > 0 > 0 > 0 > 1 > 2 > 017E5B4E00000001 > 42.637 > 81.374 > 104564 63 18046073661683717934 12156800 1 15868248981656713576 12788726 201 18265624174015323822 13402501 40 18186242814360113775 14787075 74 18340770343412848732 17921350 177 16516514650935252109 20600515 1 18192458323421522764 20775438 99 17980739839286211015 20905425 154 18046905970442614215 23419403 2 18268407093421636332 23559900 14 18187085092027974949 238 59 18265908019639954015 35225 105 16470024146559344145 3524813 1 17821730503295798623 394222 165 16413500362451484272 5895379 119 16485877725779461577 > 482.89 7.99 4.27 2.03 9.85 1.13 0 -3.46 1.12 -2.86 -1.16 -0.39 0.99 1 > 962.34 > 283 > 2 5 10 $$$$