59088017 -OEChem-05062421503D 49 50 0 0 0 0 0 0 0999 V2000 1.7114 3.7359 -0.1169 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7069 -1.9499 1.8526 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0644 1.5915 0.2448 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3004 1.3995 0.9598 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7657 -1.2753 -0.0477 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5363 -0.3548 -0.1232 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7841 -0.8700 1.0421 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5127 -1.2567 -1.3989 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3152 -2.7189 0.2637 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4197 0.7266 0.7501 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5362 -0.6031 -1.0634 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3030 1.3115 -0.2569 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3030 1.5596 0.6834 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4195 0.2301 -1.1302 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1084 2.2017 -0.3282 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4786 -1.0007 0.3781 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1564 0.0414 1.4462 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8993 -0.9102 -0.1229 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3183 2.1772 0.3765 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9489 -1.3984 0.6553 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1615 -0.3362 -1.3668 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2609 -1.3123 0.1895 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4735 -0.2502 -1.8325 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5232 -0.7382 -1.0545 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1873 0.1348 0.8697 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3420 -0.9005 2.0449 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6396 -1.5566 1.0527 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8955 -1.6391 -2.2194 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8207 -0.2387 -1.6656 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4146 -1.8788 -1.3606 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7539 -2.7628 1.2046 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6726 -3.1315 -0.5219 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1767 -3.3903 0.3577 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1662 0.9643 1.4996 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6015 -1.4383 -1.7544 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2237 2.3973 1.3713 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6462 0.0266 -1.8663 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8941 2.4541 -1.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2965 3.1490 0.1909 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3119 -2.0057 0.7859 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7814 -0.8998 -0.4634 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0328 0.6195 0.5114 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1552 -0.1192 1.8556 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8515 -0.0537 2.2888 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2188 1.8228 1.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3537 0.0505 -1.9824 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0780 -1.6920 0.7957 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6778 0.1976 -2.8007 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5448 -0.6709 -1.4169 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 2 0 0 0 0 2 20 1 0 0 0 0 3 15 1 0 0 0 0 3 19 1 0 0 0 0 3 42 1 0 0 0 0 4 17 1 0 0 0 0 4 19 1 0 0 0 0 4 45 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 13 1 0 0 0 0 10 34 1 0 0 0 0 11 14 2 0 0 0 0 11 35 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 20 1 0 0 0 0 18 21 2 0 0 0 0 20 22 2 0 0 0 0 21 23 1 0 0 0 0 21 46 1 0 0 0 0 22 24 1 0 0 0 0 22 47 1 0 0 0 0 23 24 2 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 M END > 59088017 > 1 > 3 44 28 88 187 29 66 179 24 196 199 41 102 61 91 128 127 143 20 46 111 4 79 83 115 70 97 212 213 103 58 163 38 39 140 118 122 160 188 73 5 203 141 207 90 193 112 64 52 62 86 56 45 14 12 217 36 195 186 87 150 33 17 123 132 107 92 135 176 169 84 68 96 159 35 114 138 131 200 101 31 194 119 9 51 26 157 161 126 49 139 77 85 198 25 93 171 152 166 63 137 55 65 105 54 202 155 183 154 136 201 99 172 158 151 43 121 37 78 32 57 116 210 89 149 1 205 74 164 220 190 13 76 144 10 134 162 72 209 173 178 133 156 124 153 50 108 218 48 16 184 147 6 80 40 71 208 94 215 19 175 117 191 30 165 109 167 53 142 180 145 82 34 204 15 18 106 206 189 174 75 21 69 60 211 219 81 67 7 42 216 148 177 192 104 2 95 197 214 221 120 22 130 125 11 170 185 146 113 47 181 168 182 98 59 129 27 100 23 110 8 > 31 1 -0.38 10 -0.15 11 -0.15 12 -0.14 13 -0.15 14 -0.15 15 0.44 16 0.14 17 0.3 18 -0.14 19 0.5 2 -0.19 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 -0.15 3 -0.73 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.73 42 0.37 45 0.37 46 0.15 47 0.15 48 0.15 49 0.15 5 0.14 6 -0.14 > 8 > 6 1 1 acceptor 1 3 donor 1 4 donor 4 5 7 8 9 hydrophobe 6 18 20 21 22 23 24 rings 6 6 10 11 12 13 14 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 03859C9100000003 > 61.7017 > 30.485 > 10 15 12031784799487498335 10319926 262 16271939220318509213 10622 236 17389085764647462122 10692045 39 12751253483743424860 10928967 22 18339065034584356686 11315621 136 18190465046216053379 12107183 9 18270127808203504009 12166972 35 17822015294166259372 12592606 108 18411699920652804831 12633257 1 14405177383036715617 12760667 363 18343579660262395591 12778500 126 14045747002274060482 13009979 54 18060145331639724057 13533116 47 18199466743982120449 13673619 4 18272370875493847801 13685833 64 18202284705830408584 13690498 29 18113898235013587829 14123256 34 18412832390952112623 14251740 57 18197775703503529355 14251764 30 18410012130435795822 14767858 380 18041008328058510964 15003188 100 14345805971535154526 15537594 2 18337115548901607833 15721738 202 17846503655747605192 1813 80 18413389813362174180 19319366 153 17749102288662203434 193927 3 18272652363581936681 19841028 212 18197489848235995447 20028762 73 18060414746495921759 21196832 93 17823148984622330034 21315759 148 17203048483174100088 21344244 246 18189343527820249948 21403212 168 8862668954694127556 21774942 28 13984928607410249598 21859007 373 13685201707692842769 22950370 63 18339364063429567944 23016692 55 18410576180090905117 23522609 53 18120125868283077669 23559900 14 18264202681643093713 249999 5 18127124397754961176 25269216 80 15213299794813123995 2767999 5 8430315727558874047 2838139 119 8070022242451787275 312425 54 15769771359927297023 329604 57 18260551108721120126 351380 3 18412544297267177742 3737641 26 17344918421172116598 439807 62 18113337492388207747 445580 126 9079125453387947671 474113 269 17774428508927710839 5104073 3 17988371472395442585 57724786 102 12535334723681368954 59682541 52 14346065374943625322 6669772 16 18046352092093722660 6823239 73 18410564102611448008 7970288 3 18410007706641177738 8863177 126 18338799034632912731 999808 66 18272097088640511231 > 480.52 18.97 2.96 1.42 3.14 2.32 0.11 -15.09 1.97 -0.21 -0.34 -0.92 -0.41 -0.65 > 987.878 > 281.5 > 2 5 10 $$$$