131752163 -OEChem-03242311133D 55 58 0 1 0 0 0 0 0999 V2000 -1.6145 1.7911 -0.1139 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2287 -0.2005 0.8745 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6657 -0.9866 0.7081 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6203 -1.9293 1.2371 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6623 -2.4331 0.2970 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0378 -0.1734 -0.4235 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0580 -1.3337 -0.8882 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3461 -1.7481 0.4435 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0193 -2.5568 -1.0657 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7262 -0.4298 1.5848 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3058 1.0794 0.0724 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0493 0.2373 -1.5003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3902 1.6408 -1.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6670 2.8614 -0.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4789 2.9153 0.1183 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3400 1.7155 0.5107 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1075 4.2448 0.5176 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4745 0.7575 0.1543 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7726 0.9894 -0.5817 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7984 -0.0820 -0.3163 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8543 -1.2119 -1.1323 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6921 0.0564 0.7455 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8043 -2.2035 -0.8865 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6420 -0.9350 0.9915 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6980 -2.0651 0.1754 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5681 -2.2426 2.2614 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4158 -3.1359 0.5945 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4088 -1.1376 -1.7414 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6910 -0.9808 0.8581 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7912 -2.6867 0.3444 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4780 -3.5017 -1.1788 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7313 -2.4407 -1.8855 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5986 -0.1311 0.9956 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0603 -1.1619 2.3278 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3604 0.4490 2.1246 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0392 1.8421 0.3695 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7363 0.8788 0.9873 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6119 1.1275 -1.1959 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5590 0.4534 -2.4546 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8006 -0.5375 -1.6849 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9596 1.9350 -1.8969 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6608 0.9008 -1.3494 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1834 3.7988 -0.7175 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4672 1.7118 1.6004 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1417 0.7760 0.2265 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2801 4.2734 1.5985 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5520 5.0827 0.2674 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0615 4.4131 0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5603 1.0369 -1.6565 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1757 1.9640 -0.2811 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1621 -1.3321 -1.9614 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6572 0.9311 1.3896 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8476 -3.0835 -1.5215 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3376 -0.8277 1.8187 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4374 -2.8372 0.3671 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 18 1 0 0 0 0 2 18 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 26 1 0 0 0 0 5 9 1 0 0 0 0 5 27 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 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 10 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 13 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 14 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 15 2 0 0 0 0 14 43 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 51 1 0 0 0 0 22 24 2 0 0 0 0 22 52 1 0 0 0 0 23 25 2 0 0 0 0 23 53 1 0 0 0 0 24 25 1 0 0 0 0 24 54 1 0 0 0 0 25 55 1 0 0 0 0 M END > 131752163 > 1.2 > 1 258 23 195 114 215 82 185 229 61 13 31 139 197 123 171 120 159 71 125 97 6 78 205 44 191 39 234 165 58 10 106 146 38 30 4 212 90 225 245 259 59 223 204 150 196 253 194 119 16 18 256 219 231 217 14 265 236 109 9 148 135 92 89 83 141 149 116 188 81 168 264 151 27 247 140 174 126 199 67 172 173 53 208 181 43 100 214 17 175 142 238 15 102 266 121 46 49 263 257 88 122 130 24 262 255 164 137 145 29 160 45 50 96 69 261 110 60 35 187 66 157 77 54 3 79 5 40 221 144 87 72 118 242 147 33 99 184 201 64 28 138 115 210 156 42 158 75 11 47 178 22 7 260 63 111 52 32 239 74 206 166 163 203 57 155 193 127 153 98 107 94 161 200 251 167 95 25 34 105 244 213 62 133 182 143 241 183 252 76 85 117 177 21 129 248 37 48 246 209 104 26 65 250 112 113 154 190 249 169 162 237 19 240 180 220 12 36 227 222 170 233 232 20 211 70 2 189 136 226 228 131 93 192 218 80 132 243 216 55 8 176 230 207 91 86 268 128 101 134 235 152 108 224 73 254 124 179 68 202 41 198 186 51 267 103 84 56 > 30 1 -0.43 10 0.09 13 0.14 14 -0.29 15 -0.28 16 0.42 17 0.14 18 0.66 19 0.2 2 -0.57 20 -0.14 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.1 27 0.1 3 -0.19 4 -0.19 43 0.15 5 -0.19 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 6 0.09 8 0.09 9 0.09 > 8.6 > 4 1 17 hydrophobe 1 2 acceptor 6 20 21 22 23 24 25 rings 7 3 4 5 6 7 8 9 rings > 25 > 0 > 3 > 1 > 0 > 0 > 1 > 2 > 07DA60E300000001 > 82.9879 > 20.297 > 10074138 170 17201653134289459513 10622 236 17824813439284416130 11069576 57 17895475809244330810 11991303 11 17753613439016426301 12107183 9 18271822185839652129 12166972 35 17822015280912475430 12422481 6 17274825714536993125 12516196 113 18411700984833795779 12596602 18 17132116874473025051 12623949 98 17703236096742761158 13150687 139 17971215822906889956 13533116 47 18339084903619753433 13553639 21 18333456439189510155 1361 2 18411984701694231867 13782708 43 17749390395178584363 13955234 65 18054508286190915017 14251740 57 18201443558145167510 14251751 18 18408036295562053573 14347332 77 18409165520217078053 14931854 50 18113909238566617926 15003188 105 18187362100186379090 15019793 15 17832709346175472579 15183329 4 18411985763173165445 15250474 111 17914327129449594607 15927050 60 17766560535808056172 17134984 74 18041002898708405554 17492 89 18194965145719722094 17857418 61 18411981382137542999 19026451 147 18334857217001853928 1979834 28 17346326985534673255 20028762 73 18339359674095044774 20567600 247 18339358669177315683 20567600 70 18409162246676148818 21033648 29 13973422248923048561 21197605 99 18339639070317516714 23522609 53 18120689944034940789 23559900 14 17677053581048084493 25222932 49 18411132558813247534 2748736 6 9223230715699521055 2838139 119 8142085338785744661 3004659 81 18114186315549402356 314194 84 18409453608978733257 3421961 26 18341328989261010793 3680242 22 18341903991309103727 397830 11 11167666555746183701 439807 62 18113617885486794983 44062 13 18262233301514483709 444735 79 18339624699884309712 46194498 28 17458344203480415501 463206 1 18338516460038955647 613672 6 18198610060661191461 7970288 3 18339359665109114119 > 502.75 17.37 3.85 1.25 22.14 3.09 0.01 -14.35 -1.14 -1.26 -0.02 -0.85 -0.34 -0.88 > 1074.369 > 285.4 > 2 5 10 $$$$