10755888 -OEChem-04192406433D 54 53 0 1 0 0 0 0 0999 V2000 -7.3400 0.3481 0.6121 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1976 -0.2826 -1.2520 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2587 -1.5303 0.2999 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5290 -1.2676 -0.5117 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2346 -2.3985 -0.4383 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0918 1.9340 0.4349 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2761 1.3120 -0.3079 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5834 -0.4635 0.2586 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1789 1.8979 -0.4197 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5546 1.3760 0.5307 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9776 -2.7680 0.3561 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1359 0.9217 0.7407 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3974 2.4870 0.2976 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7456 0.7829 -0.2287 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0183 -3.6805 -0.3625 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7754 1.8470 -0.3855 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6254 2.5145 -0.5658 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0336 0.8066 0.5942 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2238 -4.0548 0.4848 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2153 0.2180 -0.1375 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7776 -0.5875 0.5747 H 1 0 0 0 0 0 0 0 0 0 0 0 3.5324 -2.0284 1.2383 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9738 -2.2268 -0.8044 H 1 0 0 0 0 0 0 0 0 0 0 0 4.2689 -0.7492 -1.4420 H 1 0 0 0 0 0 0 0 0 0 0 0 1.9300 -1.8814 -1.3569 H 1 0 0 0 0 0 0 0 0 0 0 0 2.7266 -3.3268 -0.7553 H 1 0 0 0 0 0 0 0 0 0 0 0 -0.3240 2.9724 0.7003 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0810 1.3899 1.3714 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0490 0.2676 -0.5543 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4330 1.8414 -1.2556 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9043 -1.0461 1.1314 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4700 -0.3554 -0.3796 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3910 0.8631 -0.7144 H 1 0 0 0 0 0 0 0 0 0 0 0 0.9999 2.4554 -1.3483 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4065 0.8273 1.4686 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7726 2.4178 0.7949 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2883 -3.2551 1.2891 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4642 -1.8428 0.6478 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9729 1.3775 1.2849 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3314 0.8168 1.4724 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1750 3.5201 0.5930 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5653 1.9386 1.2289 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5176 -0.2515 -0.5157 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8993 1.3380 -1.1627 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4935 -4.5989 -0.6737 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3652 -3.1852 -1.2771 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5580 2.0052 -1.1262 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5596 3.1554 -1.4439 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8902 0.2346 1.5178 H 1 0 0 0 0 0 0 0 0 0 0 0 -5.2772 1.8429 0.8549 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7815 -3.1617 0.7844 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8989 -4.7052 -0.0799 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9148 -4.5868 1.3900 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1283 -0.0145 0.1545 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 54 1 0 0 0 0 2 20 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 8 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 11 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 10 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 12 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 13 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 14 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 15 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 16 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 17 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 18 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 19 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 17 2 0 0 0 0 16 47 1 0 0 0 0 17 48 1 0 0 0 0 18 20 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 M ISO 7 21 2 23 2 24 2 25 2 26 2 33 2 49 2 M END > 10755888 > 1.4 > 1 18 38 54 71 27 11 46 33 97 86 2 64 42 40 58 90 80 100 17 84 9 43 26 4 20 15 3 68 13 89 63 77 16 39 53 92 99 49 7 41 14 31 69 91 34 35 12 47 72 79 93 5 82 74 83 66 96 59 36 60 85 50 19 45 8 48 25 10 30 57 67 81 22 88 52 51 21 78 95 87 28 73 76 70 24 75 6 62 23 55 56 37 32 65 94 29 44 61 101 98 > 11 1 -0.65 12 0.14 13 0.14 16 -0.29 17 -0.29 18 0.06 2 -0.57 20 0.66 47 0.15 48 0.15 54 0.5 > 15 > 4 1 1 acceptor 1 19 hydrophobe 1 2 acceptor 3 1 2 20 anion > 20 > 0 > 3 > 1 > 0 > 7 > 1 > 1 > 00A41F3000000001 > 0.5632 > 20.354 > 10316853 100 18409452483497166410 12596602 18 17275105007227530377 13533116 47 18343584053371199320 1361 2 18410013212794065002 13836976 161 18334018307015958476 14251740 57 17845662439184358596 15110567 62 18410576154115229920 15483637 11 18121500425616583451 20028762 73 18201156551372321302 20645477 70 18333448725147858704 21197605 99 18341334495335114295 21304303 94 18267045945930155404 21304304 249 18409165473088202950 338550 245 18262803002570412038 42630746 31 18412546505107435492 5283384 97 18412257320469178437 59755656 215 17967246486391839689 > 399.85 15.56 4.56 0.85 22.74 5.09 -0.04 -4.96 -0.04 -2.58 0.05 0.22 -0.02 -0.25 > 732.745 > 252.6 > 2 5 10 $$$$