445580 -OEChem-03112023463D 56 55 0 0 0 0 0 0 0999 V2000 -3.3950 -1.4509 1.3010 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6390 -2.6325 -0.1892 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7398 -0.4666 -1.7205 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4045 1.6390 -1.8489 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3045 2.0927 0.9781 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0375 0.8212 2.3842 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9313 -0.3955 -0.7693 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6563 0.7361 -2.6177 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5361 -1.9697 0.9573 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6605 1.6347 -2.6709 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2252 2.9370 -1.1186 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6272 3.1408 0.1452 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0073 2.2749 2.4381 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3566 -1.2961 -1.5586 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0361 1.7077 3.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0833 -0.5459 3.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8719 -1.7274 2.3998 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5575 -2.8527 0.2988 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3205 -2.5714 -0.7689 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7293 -1.0331 -2.1069 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4815 0.2468 -0.0893 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6771 -0.3455 -1.4529 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0409 -1.6102 0.1192 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 1.6667 -0.1719 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8259 -0.6269 -1.1428 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8406 -1.3560 -2.3558 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4423 1.5382 -2.5413 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3098 0.7764 -1.1905 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3881 2.2227 0.8587 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1040 1.0647 0.6731 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0249 1.2766 2.5377 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9208 0.7810 1.3012 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8726 -0.3089 -1.3265 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8763 0.4970 -0.1349 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4939 0.8763 -3.2987 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4304 -2.4877 0.9195 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3906 -1.0423 0.4022 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7571 2.4382 -3.3998 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2285 3.7618 -1.6624 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4968 4.1336 0.5698 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6699 2.9204 3.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9966 -0.4449 -0.9752 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6709 -1.3921 -2.4096 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1799 1.9131 4.1203 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3264 -0.5740 4.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9411 -2.6167 3.0252 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6570 -3.8513 0.7233 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9623 -3.3763 -1.1272 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9611 -1.4350 -3.0901 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8204 -0.3651 0.5331 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4497 0.2543 0.4255 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6408 -0.1943 -1.9316 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9561 1.7006 -0.6418 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6162 2.3108 -0.7493 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8525 2.0933 0.8320 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4663 -2.2480 1.8683 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 56 1 0 0 0 0 2 23 2 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 25 1 0 0 0 0 3 26 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 27 1 0 0 0 0 4 28 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 5 29 1 0 0 0 0 5 30 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 7 23 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 10 2 0 0 0 0 8 35 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 11 12 2 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 13 15 2 0 0 0 0 13 41 1 0 0 0 0 14 19 1 0 0 0 0 14 20 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 16 17 2 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 18 19 2 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 20 22 2 0 0 0 0 20 49 1 0 0 0 0 21 22 1 0 0 0 0 21 24 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 M END > 445580 > 1.4 > 5 109 98 141 212 8 148 118 80 171 194 71 206 169 33 184 35 207 107 166 180 6 133 205 95 25 134 11 156 86 29 190 152 93 178 69 41 161 9 143 48 126 155 120 203 154 145 2 209 12 73 151 3 89 121 113 105 102 186 210 14 201 56 58 211 32 38 63 193 79 20 198 165 28 123 204 1 176 202 97 36 137 157 187 177 100 191 94 130 54 70 189 122 22 146 167 81 144 37 192 17 170 117 34 142 149 159 68 131 110 39 108 199 13 85 163 168 78 179 136 99 42 16 195 66 147 77 174 23 114 129 138 90 200 64 21 4 83 49 182 30 19 59 27 115 46 150 196 55 181 84 135 101 153 26 116 160 74 111 47 40 106 76 91 197 18 87 128 125 82 62 112 185 172 51 104 61 164 175 43 92 24 119 158 45 188 183 88 162 127 44 57 65 124 173 208 72 53 96 15 50 103 52 10 75 60 140 132 67 7 31 139 > 36 1 -0.65 10 -0.29 11 -0.29 12 -0.29 13 -0.29 14 0.28 15 -0.29 16 -0.29 17 -0.29 18 -0.29 19 -0.29 2 -0.57 20 -0.29 21 0.14 22 -0.29 23 0.66 3 0.14 35 0.15 38 0.15 39 0.15 4 0.28 40 0.15 41 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 0.28 52 0.15 56 0.5 6 0.28 7 0.06 8 -0.29 9 0.28 > 14 > 4 1 1 acceptor 1 2 acceptor 1 24 hydrophobe 3 1 2 23 anion > 24 > 0 > 0 > 6 > 0 > 0 > 1 > 1 > 0006CC8C00000005 > 15.9924 > 20.355 > 12156800 1 14059822069363593729 13773456 73 10591183842900669693 14251757 17 18188208822454229948 14932701 244 17775567516583551432 15664445 248 18125687211329475572 18981168 100 14926498559346925120 20397935 3 17461125860898610163 20429585 67 18412268358344932499 23419403 2 17174940769357966347 35225 105 17341252563389558117 469060 322 17823158802832431892 4742675 86 17970376791822041406 > 482.17 7.62 3.78 3.63 1.34 0.56 1.09 -4.59 -3.99 -1.08 0.83 -0.32 1.2 0.71 > 918.335 > 292.2 > 2 5 10 $$$$