69759208 -OEChem-04242407263D 56 60 0 1 0 0 0 0 0999 V2000 -4.4731 -1.2523 1.2040 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1659 1.0939 -0.0422 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7855 -1.1060 -1.5333 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5273 -3.8276 1.6765 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6232 0.0540 0.3732 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6185 -0.6954 -0.2508 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0553 2.3489 0.9309 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8297 1.1074 -0.2178 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3201 2.7845 0.5790 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3576 0.1342 1.7453 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0565 0.3222 -0.5198 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5235 -1.0822 -0.8941 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1077 0.0458 0.6706 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5821 -1.7737 0.4574 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4731 -3.2860 0.3671 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4795 1.0799 -1.6721 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7662 1.1087 0.5093 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8873 -1.0063 -0.0857 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5287 0.6235 0.1173 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5332 2.4105 -1.7948 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5392 1.5141 0.1625 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5983 0.0652 0.1258 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2068 1.2710 -0.7171 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9644 1.9821 -0.1908 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8044 -0.6612 -0.3744 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1389 0.5024 1.4833 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9448 3.1181 0.9321 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7899 -0.5863 0.6169 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0228 -1.3280 -1.5652 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0275 -1.1789 0.4329 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2687 -1.9283 -1.7582 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2631 -1.8541 -0.7676 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2371 0.7725 1.4818 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7900 -1.5810 -1.5406 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4975 -1.5172 1.0054 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5171 -3.5846 -0.0754 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2930 -3.7062 -0.2232 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9438 0.5197 -2.4348 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5131 0.6771 0.7640 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7104 -0.5823 -2.3489 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3236 -1.9752 -0.2858 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0709 2.8950 -2.6486 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0140 3.0480 -1.0619 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7754 -0.6373 0.2891 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4550 -4.7935 1.5901 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0319 1.9947 -0.7538 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0263 0.9530 -1.7524 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1356 2.3573 0.8240 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7728 2.8541 -0.8280 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9257 0.1605 -0.5674 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5152 1.0700 2.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0835 4.1427 1.2601 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2552 -1.3878 -2.3285 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7971 -1.1245 1.1953 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4733 -2.4599 -2.6837 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2257 -2.3286 -0.9386 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 11 1 0 0 0 0 2 39 1 0 0 0 0 3 12 1 0 0 0 0 3 40 1 0 0 0 0 4 15 1 0 0 0 0 4 45 1 0 0 0 0 5 13 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 18 2 0 0 0 0 6 19 1 0 0 0 0 7 17 2 0 0 0 0 7 27 1 0 0 0 0 8 21 1 0 0 0 0 8 24 1 0 0 0 0 8 50 1 0 0 0 0 9 21 1 0 0 0 0 9 27 2 0 0 0 0 10 26 2 0 0 0 0 10 28 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 13 33 1 0 0 0 0 14 15 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 20 2 0 0 0 0 16 38 1 0 0 0 0 17 19 1 0 0 0 0 18 41 1 0 0 0 0 19 21 2 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 22 23 1 0 0 0 0 22 25 1 0 0 0 0 22 26 1 0 0 0 0 22 44 1 0 0 0 0 23 24 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 25 28 1 0 0 0 0 25 29 2 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 28 30 2 0 0 0 0 29 31 1 0 0 0 0 29 53 1 0 0 0 0 30 32 1 0 0 0 0 30 54 1 0 0 0 0 31 32 2 0 0 0 0 31 55 1 0 0 0 0 32 56 1 0 0 0 0 M END > 69759208 > 1 > 1 154 81 200 184 9 173 90 160 163 67 117 204 169 199 194 192 102 203 171 193 107 53 168 142 145 125 61 165 129 8 70 144 170 159 158 181 3 182 24 58 65 48 150 166 151 202 37 41 82 62 104 18 52 42 153 7 195 175 78 172 14 35 161 135 57 31 196 83 130 190 77 95 68 188 100 119 76 56 98 84 45 141 133 110 71 156 185 32 116 5 179 79 103 91 148 87 140 72 28 112 39 13 73 127 19 43 198 89 60 55 92 146 80 122 26 113 147 111 152 17 164 114 128 187 197 51 36 180 47 6 86 143 21 46 121 44 177 54 137 66 136 93 50 176 191 120 157 118 105 115 88 134 109 124 139 126 69 12 15 101 33 10 94 183 75 25 186 138 74 162 174 96 167 132 64 155 106 38 201 11 99 16 4 123 108 189 97 149 59 27 34 131 178 22 30 29 85 40 20 49 23 63 2 > 45 1 -0.56 10 -0.63 11 0.42 12 0.28 13 0.54 14 0.28 15 0.28 16 -0.29 17 0.11 18 0.04 19 0.23 2 -0.68 20 -0.3 21 0.41 22 0.2 24 0.37 25 -0.14 26 0.33 27 0.47 28 0.18 29 -0.15 3 -0.68 30 -0.15 31 -0.15 32 -0.15 38 0.15 39 0.4 4 -0.68 40 0.4 41 0.15 42 0.15 43 0.15 45 0.4 5 0.05 50 0.4 51 0.06 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.57 7 -0.57 8 -0.87 9 -0.62 > 8.2 > 19 1 1 acceptor 1 10 acceptor 1 2 acceptor 1 2 donor 1 20 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 8 cation 1 8 donor 3 5 6 18 cation 3 5 7 17 cation 3 7 9 27 cation 5 1 11 12 13 14 rings 5 10 22 25 26 28 rings 5 5 6 17 18 19 rings 6 25 28 29 30 31 32 rings 6 7 9 17 19 21 27 rings > 32 > 4 > 1 > 0 > 0 > 0 > 1 > 6 > 042870E800000001 > 88.9409 > 97.141 > 10 15 10087634897315868300 10369192 42 11025795392807204193 11135926 11 18271524196433379255 12166972 35 18113340838173396492 12760667 363 18343303656177649976 1361 4 18048039854477732867 13782708 43 18262236745798153559 13862211 1 18272932756184762269 14202776 33 16153981331798992669 14211702 104 18341900705358272886 14856354 85 17022906752942716579 15183329 4 16660359264677192268 15419008 91 18265873853260361268 15510800 12 18413112779112440246 19377110 9 14117515420411352724 2026 5 18342736317100689591 21682296 61 18271807964664110723 23198884 109 15719396117988207973 23559900 14 18340482365676959992 24771750 20 17614005518153747124 25269216 80 15357991104762754123 2747138 104 18272091604452142458 3004659 81 18186521016862012068 3383291 50 18412825802478237722 5718773 13 18343863346277046614 58902169 19 16588308267883390414 59755656 215 18410291372705220062 6138700 20 18412545396784054123 9962374 69 18059844109172752700 > 605.18 24.24 3.25 1.5 28.73 0.66 0.25 18.06 3.72 -4.37 -0.63 0.08 0.19 3.14 > 1327.08 > 324.2 > 2 5 10 $$$$