70032409 -OEChem-04252401273D 69 73 0 1 0 0 0 0 0999 V2000 3.4367 -0.1956 -4.5938 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4498 -0.4402 0.1110 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8193 -0.4936 -1.6348 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8374 2.4493 1.7071 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7937 -1.2560 0.9610 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3204 0.6627 -0.1453 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3256 -1.2019 1.3919 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2296 -3.9389 1.4431 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6221 -0.2969 -0.2270 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7948 2.4714 0.0472 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4795 -0.8907 0.3921 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7145 -0.9327 -0.9358 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4127 0.0706 0.9299 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0691 0.8210 -0.0551 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5044 3.6529 1.4835 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3256 3.7597 0.4908 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5084 0.6684 0.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3183 -0.0944 -0.5838 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9776 -0.4464 0.0482 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3597 1.9712 0.6750 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4677 1.8033 -1.0337 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5144 0.3881 -1.1106 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9333 -0.3894 0.3577 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1041 2.8472 2.7310 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9856 5.0499 1.9104 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6643 2.9239 0.7802 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4617 -1.8880 0.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1021 2.5635 -2.0338 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1117 -0.2084 -2.2368 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6365 -2.2233 0.7918 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7047 -2.8865 -0.4955 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7106 1.9485 -3.1268 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7024 0.5650 -3.2355 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0688 -3.5514 0.8261 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1224 -4.2165 -0.4379 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3042 -4.5510 0.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2951 -1.6882 2.3243 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0876 -2.8267 1.7121 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4161 -1.8639 0.9049 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4800 -1.9334 -1.3073 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1094 -0.3102 -1.7438 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6773 1.1319 0.9392 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9722 -0.2197 1.8869 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0853 1.0784 -1.1224 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5702 4.4171 -0.3462 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5126 4.2965 0.9997 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9833 1.6476 0.5638 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5397 0.1286 1.3839 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3153 0.0200 0.9821 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2510 3.3076 3.2409 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9312 2.8096 3.4499 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8452 1.8113 2.4934 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8323 4.9873 2.6029 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1840 5.6033 2.4122 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3055 5.6385 1.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9379 3.4060 -0.1634 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5617 2.9566 1.4118 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4682 1.8620 0.6138 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0954 3.6474 -2.0448 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1414 -1.2896 -2.3402 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2108 -2.6532 -1.0326 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1703 2.5657 -3.8946 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7182 -0.9292 0.9342 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5307 -4.9920 -0.9157 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6270 -5.5880 0.2558 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7753 -2.0024 3.2378 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9588 -0.8557 2.5777 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8641 -3.1651 2.4050 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5723 -2.5237 0.7757 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 2 14 1 0 0 0 0 2 19 1 0 0 0 0 3 18 2 0 0 0 0 4 20 2 0 0 0 0 5 23 1 0 0 0 0 5 63 1 0 0 0 0 6 23 2 0 0 0 0 7 30 1 0 0 0 0 7 37 1 0 0 0 0 8 34 1 0 0 0 0 8 38 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 9 18 1 0 0 0 0 10 16 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 23 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 17 1 0 0 0 0 14 20 1 0 0 0 0 14 44 1 0 0 0 0 15 16 1 0 0 0 0 15 24 1 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 18 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 19 22 1 0 0 0 0 19 27 1 0 0 0 0 19 49 1 0 0 0 0 21 22 2 0 0 0 0 21 28 1 0 0 0 0 22 29 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 27 30 2 0 0 0 0 27 31 1 0 0 0 0 28 32 2 0 0 0 0 28 59 1 0 0 0 0 29 33 2 0 0 0 0 29 60 1 0 0 0 0 30 34 1 0 0 0 0 31 35 2 0 0 0 0 31 61 1 0 0 0 0 32 33 1 0 0 0 0 32 62 1 0 0 0 0 34 36 2 0 0 0 0 35 36 1 0 0 0 0 35 64 1 0 0 0 0 36 65 1 0 0 0 0 37 38 1 0 0 0 0 37 66 1 0 0 0 0 37 67 1 0 0 0 0 38 68 1 0 0 0 0 38 69 1 0 0 0 0 M END > 70032409 > 1 > 1 43 79 106 113 33 42 112 5 129 57 103 111 70 34 137 132 89 78 51 52 138 114 66 82 136 68 119 72 36 32 97 123 61 69 64 73 130 56 105 96 139 134 48 95 140 104 54 126 63 101 141 107 77 122 98 127 109 74 120 18 125 90 65 118 110 29 75 40 49 62 93 108 115 84 39 45 128 102 116 83 92 30 88 41 16 46 135 37 44 80 23 20 50 53 121 25 22 91 21 133 99 35 47 60 4 85 8 55 76 10 9 131 31 71 27 59 28 124 26 94 15 58 7 86 87 81 38 17 117 24 67 11 6 13 100 12 19 2 3 14 > 41 1 -0.18 10 -0.48 11 0.05 12 0.22 13 0.22 14 0.34 16 0.3 17 0.06 18 0.57 19 0.57 2 -0.56 20 0.57 21 0.12 22 -0.14 23 0.67 27 -0.14 28 -0.15 29 -0.15 3 -0.57 30 0.08 31 -0.15 32 -0.15 33 0.18 34 0.08 35 -0.15 36 -0.15 37 0.28 38 0.28 4 -0.57 5 -0.65 59 0.15 6 -0.57 60 0.15 61 0.15 62 0.15 63 0.5 64 0.15 65 0.15 7 -0.36 8 -0.36 9 -0.51 > 9.4 > 14 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 3 5 6 23 anion 4 15 24 25 26 hydrophobe 4 9 11 12 13 rings 6 21 22 28 29 32 33 rings 6 27 30 31 34 35 36 rings 6 7 8 30 34 37 38 rings 7 2 10 14 19 20 21 22 rings > 38 > 2 > 0 > 0 > 0 > 0 > 1 > 2 > 042C9C1900000001 > 129.45 > 71.168 > 10169797 241 18272652342566536685 10305334 12 17910659193288149480 10721379 63 18343590650582949065 11093857 5 17903650918810063627 11552529 35 17400636031318286002 11607047 191 17772741917345109912 11763715 3 17982465806057933786 12166972 35 17968659311129981563 131258 43 18054804883921425270 133893 2 16809587100639840966 13782708 43 17603871079584040971 14068700 675 18044379314381742830 14955137 171 18411416181268603618 15927050 60 17981597479719065610 21421861 104 18201434800765081033 21716022 299 18119271487818714462 23419403 2 17826477077897466972 23559900 14 17748824116535759723 27425 322 17837763791857623741 3552219 110 18189892033887929122 376196 1 17342089660684061649 44280117 145 17405443100598675182 46194498 28 17386008347533889319 469060 322 17099747042246878554 513532 50 18059583541210836629 57527452 28 18113339717951186236 70251023 43 17702691889752136917 > 732.84 14.07 6 3.11 50.64 0.31 -3.48 5.49 3.35 -10.94 4.01 -5.93 -1.31 -1.16 > 1574.818 > 404.1 > 2 5 10 $$$$