91824786 -OEChem-09272321123D 82 87 0 0 0 0 0 0 0999 V2000 -12.2481 0.6641 0.4404 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.3119 1.5878 -1.5687 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4685 1.5498 -0.2481 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6557 -1.7050 2.7879 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4899 -1.5113 -1.2293 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9374 3.3933 -0.9656 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9850 -1.6457 0.2721 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3577 -0.2848 -0.5799 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4646 -1.6480 -0.0342 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0233 -3.5003 -0.4251 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1368 5.0850 -0.2990 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5782 6.8902 -1.5147 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1912 -1.6560 1.1126 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8930 -0.3857 -0.4797 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4519 -1.4796 0.2642 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1257 -0.1901 -1.3615 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2116 -1.8450 1.0888 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2918 -2.3789 0.1704 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3730 0.6521 -0.7673 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7757 -0.4728 0.7325 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6082 0.4866 0.0815 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4212 -2.0659 -0.9834 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9339 -4.0035 -1.3596 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1090 -3.3276 -1.6875 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8631 -0.5332 2.1233 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9899 0.7370 0.0721 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9883 -3.8461 -2.6457 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6446 -5.2116 -2.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2918 1.8863 0.8026 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1648 0.6162 2.8538 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3792 1.8258 2.1935 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6879 -5.0500 -3.2814 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5173 -5.7333 -2.9609 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7335 -2.1991 3.5802 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5142 3.1479 0.1143 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8206 1.3423 -0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4671 4.1941 0.7185 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2925 -2.2750 5.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1654 -3.5567 3.0474 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2799 0.4703 0.8993 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7307 2.0039 -0.9124 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1805 4.7426 -1.1118 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6491 0.2597 1.0618 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0998 1.7934 -0.7499 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8096 6.3831 -0.5766 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5591 0.9213 0.2371 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4350 5.8726 -1.8527 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2701 -2.6105 1.6467 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1415 -0.8582 1.8657 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7967 0.4682 0.2043 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0123 -0.3858 -1.1319 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5835 -2.3362 -0.4085 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3245 -1.4476 0.9195 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0651 0.7768 -1.8717 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1727 -0.9660 -2.1356 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4480 -0.9312 1.6307 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0399 -2.6328 1.8347 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3336 0.5497 1.1394 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0494 -0.4868 -0.1653 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9128 0.7844 -1.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9083 -3.3309 -2.9074 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7318 -5.7532 -1.7683 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2233 0.5930 3.9379 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5975 2.7086 2.7880 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3673 -5.4557 -4.0252 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2825 -6.6711 -3.4558 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6076 -1.5362 3.5215 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2950 3.7133 1.2496 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9144 4.8564 1.3918 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4204 -2.9296 5.1418 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0950 -2.6551 5.6735 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9910 -1.2902 5.4043 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3301 -4.2655 3.0613 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9896 -3.9732 3.6343 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4875 -3.4727 2.0037 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6039 -0.0448 1.5753 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3782 2.6841 -1.6828 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6339 3.7615 -1.0939 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9933 -0.4183 1.8386 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7974 2.3160 -1.3994 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0083 6.9022 -0.0689 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1914 6.0051 -2.6124 H 0 0 0 0 0 0 0 0 0 0 0 0 1 46 1 0 0 0 0 2 19 2 0 0 0 0 3 21 1 0 0 0 0 3 36 1 0 0 0 0 4 25 1 0 0 0 0 4 34 1 0 0 0 0 5 22 2 0 0 0 0 6 35 2 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 17 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 8 19 1 0 0 0 0 9 18 1 0 0 0 0 9 20 1 0 0 0 0 9 22 1 0 0 0 0 10 18 2 0 0 0 0 10 23 1 0 0 0 0 11 37 1 0 0 0 0 11 42 1 0 0 0 0 11 45 1 0 0 0 0 12 45 2 0 0 0 0 12 47 1 0 0 0 0 13 15 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 14 16 1 0 0 0 0 14 50 1 0 0 0 0 14 51 1 0 0 0 0 15 52 1 0 0 0 0 15 53 1 0 0 0 0 16 54 1 0 0 0 0 16 55 1 0 0 0 0 17 18 1 0 0 0 0 17 56 1 0 0 0 0 17 57 1 0 0 0 0 19 21 1 0 0 0 0 20 25 2 0 0 0 0 20 26 1 0 0 0 0 21 58 1 0 0 0 0 21 59 1 0 0 0 0 22 24 1 0 0 0 0 23 24 1 0 0 0 0 23 28 2 0 0 0 0 24 27 2 0 0 0 0 25 30 1 0 0 0 0 26 29 2 0 0 0 0 26 60 1 0 0 0 0 27 32 1 0 0 0 0 27 61 1 0 0 0 0 28 33 1 0 0 0 0 28 62 1 0 0 0 0 29 31 1 0 0 0 0 29 35 1 0 0 0 0 30 31 2 0 0 0 0 30 63 1 0 0 0 0 31 64 1 0 0 0 0 32 33 2 0 0 0 0 32 65 1 0 0 0 0 33 66 1 0 0 0 0 34 38 1 0 0 0 0 34 39 1 0 0 0 0 34 67 1 0 0 0 0 35 37 1 0 0 0 0 36 40 2 0 0 0 0 36 41 1 0 0 0 0 37 68 1 0 0 0 0 37 69 1 0 0 0 0 38 70 1 0 0 0 0 38 71 1 0 0 0 0 38 72 1 0 0 0 0 39 73 1 0 0 0 0 39 74 1 0 0 0 0 39 75 1 0 0 0 0 40 43 1 0 0 0 0 40 76 1 0 0 0 0 41 44 2 0 0 0 0 41 77 1 0 0 0 0 42 47 2 0 0 0 0 42 78 1 0 0 0 0 43 46 2 0 0 0 0 43 79 1 0 0 0 0 44 46 1 0 0 0 0 44 80 1 0 0 0 0 45 81 1 0 0 0 0 47 82 1 0 0 0 0 M END > 91824786 > 1.4 > 3 45 77 90 50 44 37 102 81 19 57 73 98 24 96 92 78 62 32 60 85 9 43 41 67 82 100 36 76 20 105 11 54 55 14 51 94 38 97 4 80 109 48 42 64 66 110 35 75 107 99 103 65 95 30 68 108 13 88 79 34 16 72 6 83 22 71 106 87 46 74 10 5 40 86 15 89 93 31 29 18 21 56 52 25 28 61 69 104 91 12 39 47 70 63 27 1 58 84 7 23 59 49 8 33 101 17 53 2 26 > 59 1 -0.18 10 -0.63 11 0.05 12 -0.57 13 0.27 14 0.27 15 0.3 16 0.3 17 0.33 18 0.45 19 0.57 2 -0.57 20 0.12 21 0.34 22 0.54 23 0.18 24 0.09 25 0.08 26 -0.15 27 -0.15 28 -0.15 29 0.09 3 -0.36 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 0.28 35 0.42 36 0.08 37 0.32 4 -0.36 40 -0.15 41 -0.15 42 -0.3 43 -0.15 44 -0.15 45 0.04 46 0.18 47 0.08 5 -0.57 6 -0.57 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 7 -0.81 76 0.15 77 0.15 78 0.15 79 0.15 8 -0.66 80 0.15 81 0.15 82 0.15 9 -0.24 > 13.2 > 14 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 3 11 12 45 cation 3 34 38 39 hydrophobe 5 11 12 42 45 47 rings 6 20 25 26 29 30 31 rings 6 23 24 27 28 32 33 rings 6 36 40 41 43 44 46 rings 6 7 8 13 14 15 16 rings 6 9 10 18 22 23 24 rings > 47 > 0 > 0 > 0 > 0 > 0 > 1 > 10 > 0579229200000003 > 153.6756 > 71.096 > 10952577 141 17827087504710529812 12047536 79 18041272189512420053 12522641 24 17677042435497150323 14400156 188 17825096022194495451 15357212 105 18201155550976965335 15392192 104 18337110181274207881 15419008 91 17822561735062662269 17899979 129 18341058500973985452 17980427 26 17608342935218760322 3044373 193 18202000976803216639 44317340 157 17917985054527705199 4625314 4 18058447613931990231 4760202 70 18270672191555779303 5109719 28 18334861619871262505 5951187 136 18334855013362241842 > 909.88 27.18 9.59 3.49 126.15 9.17 -3.54 29.54 1.32 -32.26 9.45 -8.29 -4.84 -0.93 > 1965.581 > 498.5 > 2 5 10 $$$$