59088079 -OEChem-04182414133D 49 50 0 0 0 0 0 0 0999 V2000 1.6834 3.6417 0.4905 S 0 0 0 0 0 0 0 0 0 0 0 0 7.5192 -1.0561 1.1017 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0355 1.6524 -0.2375 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1773 1.5476 -1.0377 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8153 -1.3167 0.0329 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5908 -0.3941 0.1512 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1046 -2.1384 1.3097 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0748 -0.4734 -0.2615 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5978 -2.3233 -1.1175 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8547 -0.3601 1.3355 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2145 0.4067 -0.9272 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3661 1.2756 0.3633 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7423 0.4745 1.4415 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1021 1.2415 -0.8211 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1762 2.1679 0.4759 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2622 -0.9249 -0.9314 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9815 0.3154 -1.7762 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6691 -0.9600 -0.3871 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2325 2.2203 -0.2866 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6868 -1.5661 -1.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9522 -0.3867 0.8525 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9874 -1.5989 -0.6211 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2528 -0.4194 1.3555 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2704 -1.0256 0.6186 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3127 -1.4931 2.1712 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2702 -2.8020 1.5652 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9859 -2.7770 1.1725 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0027 0.0611 -1.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2414 0.2741 0.5232 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9695 -1.1048 -0.3157 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6920 -2.9193 -0.9544 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4944 -1.8271 -2.0888 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4428 -3.0168 -1.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1022 -0.9617 2.2028 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7694 0.3990 -1.8607 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1762 0.4895 2.3692 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8180 1.8607 -1.6680 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4160 3.1621 0.0796 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8940 2.3083 1.5261 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5522 -0.9808 -0.0962 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0828 -1.8237 -1.5348 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1725 0.7625 -0.7013 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6801 0.3544 -2.6206 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9763 0.2771 -2.2055 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1052 1.9589 -1.0741 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4789 -2.0144 -2.0919 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1686 0.0853 1.4391 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7801 -2.0700 -1.1947 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4734 0.0263 2.3209 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 2 0 0 0 0 2 24 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 2 0 0 0 0 18 21 1 0 0 0 0 20 22 1 0 0 0 0 20 46 1 0 0 0 0 21 23 2 0 0 0 0 21 47 1 0 0 0 0 22 24 2 0 0 0 0 22 48 1 0 0 0 0 23 24 1 0 0 0 0 23 49 1 0 0 0 0 M END > 59088079 > 0.8 > 1 147 56 81 217 71 265 44 244 241 229 131 8 50 216 128 27 124 180 106 89 262 240 43 132 105 192 171 83 158 151 169 95 111 139 242 86 67 176 41 157 228 32 55 161 232 10 115 107 35 3 53 14 103 246 188 200 254 166 248 142 191 30 73 208 194 23 80 249 57 231 269 104 39 93 135 17 40 239 225 138 259 184 51 24 19 211 88 187 204 96 20 160 134 79 148 257 47 227 45 48 218 183 252 114 121 175 65 31 236 6 108 120 127 164 172 185 174 177 70 154 91 165 220 247 199 137 122 182 87 168 258 155 263 207 58 12 144 52 223 203 215 167 149 16 4 125 75 209 195 260 234 22 62 37 60 126 233 146 61 92 130 230 141 66 97 101 15 5 74 186 145 189 136 264 116 173 38 245 143 213 117 224 69 110 11 82 197 99 140 49 33 210 90 153 261 266 206 268 72 84 152 68 205 202 255 198 159 13 267 235 256 100 150 112 162 78 64 29 181 190 42 54 21 179 237 222 85 113 119 94 193 28 59 196 46 9 250 214 238 25 102 226 251 98 109 201 34 221 76 163 129 18 36 253 212 243 170 123 178 219 26 118 7 2 77 63 133 156 > 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 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.19 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 > 03859CCF00000001 > 61.8368 > 30.485 > 10 15 14620794903267490347 10074138 170 16986904275852420537 105312 117 9439106659786425944 10670039 82 13190329154803179775 11069576 57 16661754476345668306 12166972 35 18113339717133703740 12390115 104 9511455624368648389 12516196 113 18412263913576163492 12596602 18 17346600742334002210 13533116 47 18270118040693401185 13782708 43 18113899398806897183 13885169 86 11167644512898626826 13944108 23 8646232331969463942 14123256 34 18409456881395990935 14251751 18 18413106182485298039 14257110 125 8935001464818451021 14341114 176 16128375944008531844 14341114 328 14476955679482568236 14848178 5 18408605842178968453 14910302 57 17749382737262269541 15052358 14 11025804163568304376 15183329 4 14562528457732976322 15188451 53 18408882915083303970 15350500 55 12175353457333664315 15728490 51 18272649095602344158 17857418 61 18411984693509887957 19377110 9 16845294977122471481 20028762 73 18343585144319357486 20567600 70 18410292536229432938 21315763 87 18060421313400358538 21774942 28 12757417350861903774 23198884 109 15213021544644279879 23559900 14 17458913763757620333 23622692 118 18410295800378860205 2747138 104 18201717337126026624 3004659 81 18040719177358193829 312425 54 17703239398981546787 339767 52 17749392538193152706 392239 28 16200424771501315398 439807 62 17967821578549992827 5104073 3 18130521824602684097 5718773 13 18336826485250941359 59682541 35 18272362088913348440 59682541 52 15285352916702867146 6438161 24 18342173402176185183 6608658 132 11314300703160071659 7808743 9 10591754377075433405 7970288 3 18340773645641871406 > 480.52 19.36 2.92 1.45 1.28 2.19 0.05 -16.58 3.27 0.38 -0.02 0.22 -0.29 0.2 > 987.06 > 282 > 2 5 10 $$$$