69287995 -OEChem-05042416013D 69 72 0 0 0 0 0 0 0999 V2000 6.1683 -4.5132 -1.8384 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6842 -4.2194 -0.2382 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1052 2.0002 2.8445 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1442 -3.6545 1.3312 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2766 -0.7016 -1.3822 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7413 -0.6273 -3.0549 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2560 3.2925 -0.4097 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1183 2.4600 0.7973 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0331 -0.4599 1.2866 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0008 -3.2350 1.9973 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8613 3.4018 1.2912 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1780 4.4700 0.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1460 2.6885 1.7192 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0229 3.9153 -0.9093 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9587 2.1935 0.5186 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0758 2.8150 -1.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3452 2.1499 -0.9981 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4104 3.9833 -2.4449 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0301 1.8319 1.6302 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9529 0.8717 0.9721 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8612 1.1234 -0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5096 -0.1001 -0.3327 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9780 -1.0620 0.4975 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2420 -1.1280 2.2986 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5623 -0.3089 -1.3481 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1140 2.4278 -0.6802 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2891 -2.5035 0.6057 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9871 -0.3906 -0.7722 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0974 -1.9294 1.7302 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9481 -1.4741 0.9084 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0151 -0.5736 -1.8627 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7005 -2.5971 0.6866 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8854 -2.7127 -0.0837 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5317 -1.7117 -0.7748 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6983 -2.1876 -1.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8992 -3.5345 -1.2319 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4286 3.8955 2.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7258 5.2915 0.7224 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2505 4.8973 -0.1584 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9157 1.8413 2.3768 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7627 3.3844 2.3032 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2347 4.7804 -1.5449 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4343 3.2073 -1.5065 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4161 1.3915 0.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8674 1.7620 0.9487 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5308 2.0661 -2.1144 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0994 2.2089 -0.1869 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8543 2.7725 -0.2533 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1571 1.1624 -0.5660 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0553 1.9840 -1.8170 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7787 4.8525 -1.8879 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5599 4.2909 -3.0614 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1991 3.6981 -3.1514 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9173 -1.7659 2.8809 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8431 -0.3956 3.0045 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5229 0.4906 -2.0990 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3470 -1.2290 -1.9082 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1790 2.5633 -0.8949 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8094 3.2652 -0.0444 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5617 2.4973 -1.6228 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1168 -2.7890 -0.0506 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5844 -2.7712 1.6250 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4284 -3.1132 0.3154 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2233 0.5325 -0.2309 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0680 -1.2345 -0.0785 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1144 -0.4747 0.5370 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9308 -0.8326 -2.1013 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1985 -0.6835 -0.8195 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3523 -1.5676 -2.0403 H 0 0 0 0 0 0 0 0 0 0 0 0 1 36 1 0 0 0 0 2 33 1 0 0 0 0 2 36 1 0 0 0 0 3 19 2 0 0 0 0 4 10 1 0 0 0 0 4 32 1 0 0 0 0 5 31 1 0 0 0 0 5 67 1 0 0 0 0 6 31 2 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 11 1 0 0 0 0 8 19 1 0 0 0 0 8 47 1 0 0 0 0 9 20 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 29 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 37 1 0 0 0 0 12 14 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 15 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 46 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 26 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 27 1 0 0 0 0 24 29 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 25 28 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 27 61 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 28 31 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 29 30 1 0 0 0 0 30 32 2 0 0 0 0 30 66 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 34 68 1 0 0 0 0 35 36 2 0 0 0 0 35 69 1 0 0 0 0 M END > 69287995 > 1.2 > 10 13 47 52 134 137 9 163 38 101 14 87 153 173 45 135 159 170 160 30 4 24 74 119 67 107 69 102 116 56 75 110 60 26 125 33 155 113 146 161 3 35 142 118 49 97 144 129 79 106 92 167 157 165 152 37 151 51 28 72 25 126 128 115 100 108 88 66 86 139 42 162 32 93 105 138 94 175 130 81 1 61 53 91 15 145 114 172 174 133 34 89 168 169 55 59 68 36 7 164 58 166 16 141 149 80 90 150 136 76 48 99 5 147 70 65 158 83 6 82 57 41 39 84 23 148 140 127 46 123 54 132 95 96 104 122 103 2 71 78 73 40 22 19 98 29 12 62 43 63 44 121 27 171 17 111 131 117 11 156 21 120 154 31 64 50 77 176 85 112 143 18 20 124 109 8 > 37 1 -0.12 10 -0.41 11 0.3 14 0.27 15 0.27 16 0.27 19 0.71 2 -0.08 20 -0.24 21 -0.18 22 -0.18 23 -0.33 24 0.44 25 0.18 26 0.18 27 0.18 28 0.06 29 0.11 3 -0.57 30 -0.15 31 0.66 32 0.14 33 0.04 34 -0.15 35 -0.15 36 0.16 4 -0.02 47 0.37 5 -0.65 6 -0.57 66 0.15 67 0.5 68 0.15 69 0.15 7 -0.81 8 -0.73 9 0.05 > 11.2 > 13 1 10 acceptor 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 8 donor 1 9 cation 3 16 17 18 hydrophobe 3 5 6 31 anion 5 2 33 34 35 36 rings 5 4 10 29 30 32 rings 5 9 20 21 22 23 rings 6 7 11 12 13 14 15 rings > 36 > 0 > 0 > 0 > 0 > 0 > 1 > 5 > 0421403B0000000A > 40.0495 > 66.029 > 10556698 54 17534592990209819693 10871710 139 17472150474779904280 11093857 51 18197501942689139144 12047536 79 9439136346774663935 12539765 74 17056372734017498041 12717326 69 11814461988499353077 12788726 201 17618782453382001089 13757389 114 17553765063026768801 14068700 675 17988075574401677455 14428016 6 18335983150704127551 14705955 166 11607672434105829566 14747281 78 17385435514887028161 15160629 131 17773621380417144566 15264996 163 17830468180304549716 15721738 15 18338517576614986348 15968369 26 18265889353522084250 19026451 147 18272083868730998950 19315092 285 17417809522554758560 20642791 239 17900822648184949785 20764821 26 17692274227822188736 20775438 99 18126823092782304583 21344244 246 18412823607538186142 21716022 299 18272930527144344841 24180151 248 18188197737893323653 3298306 158 18193838369127679408 3388396 114 18341348733811116244 354706 35 18263086672856179468 4017518 198 17984975154292516160 4066623 53 18189325797777734524 4280585 95 18120093884588947946 44344687 77 18270980041352245059 45266715 3 18058728156247156888 5085150 59 18194677301612596936 57527295 17 17988654029308662353 5951187 136 16153708764426321764 6608658 132 17832155926706436478 70251023 43 18200589199008628827 > 703.18 14.32 7.19 2.44 17.79 2.17 0.13 -9.7 15.64 -14.06 0.93 1.48 0.12 -0.58 > 1468.121 > 404.6 > 2 5 10 $$$$