57369890 -OEChem-04252409573D 55 54 0 1 0 0 0 0 0999 V2000 5.2167 0.5980 -1.7459 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4982 2.0510 0.0808 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5094 2.0695 -1.0243 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3377 2.2680 1.3908 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0806 1.2803 0.2465 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7292 2.9115 1.4212 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2000 1.9118 -1.1406 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8416 1.9068 1.4958 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9196 0.7756 0.6495 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8180 1.8014 0.5821 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9629 -0.1716 -0.5660 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0718 0.8949 -2.2387 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9015 -0.5956 -0.1783 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7685 -1.9980 0.4235 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7619 -1.0424 -0.8375 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1720 0.1193 0.2817 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5127 -2.6721 -0.0483 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2587 -3.7188 0.2999 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5203 -3.0544 0.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9284 -1.5694 0.0727 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9506 -2.8975 0.6397 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7793 -2.3741 -0.2765 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3134 1.5060 -0.2972 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4134 3.0667 1.3477 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1697 1.7414 2.3394 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7665 0.4327 0.3295 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9282 0.8718 0.3695 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8524 3.5712 0.5545 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7946 3.5572 2.3056 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2033 2.3227 -1.2920 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5099 2.7418 -1.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8320 1.2303 2.3469 H 1 0 0 0 0 0 0 0 0 0 0 0 5.8663 1.3294 0.6934 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8541 0.1913 1.5751 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8314 2.4838 -0.2640 H 1 0 0 0 0 0 0 0 0 0 0 0 5.8307 -0.8320 -0.4454 H 1 0 0 0 0 0 0 0 0 0 0 0 -1.0775 0.4732 -2.1428 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6505 0.0735 -2.2004 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0058 1.3691 -3.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8964 -0.6582 -1.2744 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0301 0.0085 0.0994 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6267 -2.6117 0.1254 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7888 -1.9315 1.5180 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5804 -1.2751 -1.8868 H 1 0 0 0 0 0 0 0 0 0 0 0 -6.0470 -0.4666 -0.0222 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1685 0.2089 1.3738 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4221 -2.8473 -1.1175 H 1 0 0 0 0 0 0 0 0 0 0 0 -0.1706 -4.6928 0.7954 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3021 -3.9214 -0.7773 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6186 -2.8849 1.8391 H 1 0 0 0 0 0 0 0 0 0 0 0 3.0970 -1.3826 1.1295 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4125 -0.0206 -2.4706 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1444 -2.7325 1.6980 H 1 0 0 0 0 0 0 0 0 0 0 0 1.5865 -2.5419 -1.3330 H 1 0 0 0 0 0 0 0 0 0 0 0 -6.6232 2.9493 -0.2929 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 52 1 0 0 0 0 2 23 1 0 0 0 0 2 55 1 0 0 0 0 3 23 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 5 7 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 8 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 12 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 10 2 3 0 0 0 8 32 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 11 15 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 17 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 20 2 3 0 0 0 15 44 1 0 0 0 0 16 23 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 19 2 3 0 0 0 17 47 1 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 20 22 1 0 0 0 0 20 51 1 0 0 0 0 21 22 2 3 0 0 0 21 53 1 0 0 0 0 22 54 1 0 0 0 0 M ISO 8 32 2 35 2 36 2 44 2 47 2 50 2 53 2 54 2 M END > 57369890 > 1.4 > 1 44 109 46 59 72 80 81 79 6 96 25 30 40 61 64 5 50 57 125 39 22 48 100 122 90 27 101 99 129 38 23 19 126 70 24 104 11 86 76 31 130 77 47 16 58 56 108 128 51 82 131 12 95 114 98 7 84 69 34 123 63 32 93 74 52 120 118 107 17 112 91 102 62 127 15 65 28 4 9 124 113 13 119 68 106 75 116 73 26 35 66 55 21 105 71 53 3 83 60 78 92 14 89 2 97 41 85 33 88 37 115 103 43 54 29 20 49 18 94 121 36 45 110 42 111 87 117 67 8 10 > 28 1 -0.68 10 -0.29 11 0.42 14 0.14 15 -0.29 16 0.06 17 -0.29 18 0.28 19 -0.29 2 -0.65 20 -0.15 21 -0.29 22 -0.15 23 0.66 3 -0.57 32 0.15 35 0.15 44 0.15 47 0.15 50 0.15 51 0.15 52 0.4 53 0.15 54 0.15 55 0.5 6 0.14 8 -0.29 9 0.14 > 14 > 8 1 1 acceptor 1 1 donor 1 12 hydrophobe 1 2 acceptor 1 3 acceptor 3 2 3 23 anion 4 13 14 16 17 hydrophobe 5 4 5 6 7 8 hydrophobe > 23 > 1 > 0 > 0 > 4 > 8 > 1 > 1 > 036B652200000001 > 7.8665 > 40.654 > 11112241 14 17416103191460064992 12769317 202 18339635655491592195 13402501 40 18411981403301454954 13944108 23 17907578026356890489 14114211 68 18043835120587550358 14251764 38 18123746719017950923 144659 178 18337677519703647653 144659 39 15720772638206204095 15322687 12 18412258407385860035 15406563 190 17386567934575754541 17093844 170 18411696617121107256 21279426 13 18342462547320830246 21585483 110 18265326215007054205 3014063 31 18343025506011840506 338550 245 18261959651371788397 3680242 22 18336259042561288666 445580 2 18272089452230376198 5047190 48 17331108911093116336 508706 21 18264766734965403139 59755656 215 18336537305366398967 6433294 58 18193832648310206331 > 455.72 12.29 4.57 1.45 9.69 2.49 -0.46 -6.06 -1.53 1.75 1.32 -1.04 -0.88 1.72 > 860.736 > 279.7 > 2 5 10 $$$$