65280119 -OEChem-04262423283D 40 41 0 1 0 0 0 0 0999 V2000 2.3054 -0.5905 1.6821 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.2652 1.2048 0.7334 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2689 1.4237 0.1450 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7112 -0.3245 0.8140 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9466 0.7383 0.3289 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0988 1.1257 1.3985 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9699 -0.7506 0.0279 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1237 1.4079 -0.4275 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5051 1.8864 0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5145 0.7729 1.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1546 -1.2723 -0.9764 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8070 -1.5960 0.7560 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4278 2.0856 -1.1803 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1764 -2.6394 -1.2528 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8288 -2.9630 0.4798 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4851 0.7649 0.0799 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0135 -3.4847 -0.5246 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5395 1.2768 -0.8123 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2951 0.9340 -2.2871 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6523 1.2658 -0.5909 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0693 2.2106 1.5676 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1492 0.6560 2.3599 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1853 2.0875 1.2380 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6857 2.1571 -1.0990 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2392 0.4780 -0.9966 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9564 1.1554 0.6942 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4205 2.8324 0.5607 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4983 -0.6262 -1.5571 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4400 -1.2246 1.5571 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4115 2.4289 -0.8449 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5647 1.1498 -1.7315 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0233 2.8345 -1.8687 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4579 -3.0454 -2.0353 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4772 -3.6222 1.0495 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0298 -4.5493 -0.7390 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6009 2.3669 -0.7092 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5194 0.8829 -0.5161 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2569 -0.1505 -2.4350 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1004 1.3384 -2.9080 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3466 1.3559 -2.6364 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 10 1 0 0 0 0 2 5 1 0 0 0 0 2 8 1 0 0 0 0 2 23 1 0 0 0 0 3 10 2 0 0 0 0 3 16 1 0 0 0 0 4 16 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 20 1 0 0 0 0 6 10 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 13 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 11 14 1 0 0 0 0 11 28 1 0 0 0 0 12 15 2 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 17 2 0 0 0 0 14 33 1 0 0 0 0 15 17 1 0 0 0 0 15 34 1 0 0 0 0 16 18 1 0 0 0 0 17 35 1 0 0 0 0 18 19 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 M END > 65280119 > 0.8 > 1 61 39 149 120 29 150 176 50 116 97 121 99 90 160 145 126 159 4 109 75 53 104 101 48 136 43 147 157 185 100 143 42 47 163 173 133 87 139 111 71 36 88 182 140 162 107 8 81 14 128 117 168 80 179 181 85 164 27 62 167 152 131 132 40 57 178 170 171 118 21 125 26 172 105 3 18 186 63 141 49 95 119 112 24 31 144 175 124 82 66 23 154 137 45 89 7 9 91 158 129 64 86 113 35 70 10 148 54 127 72 76 32 122 92 156 30 103 153 79 84 183 65 165 5 22 83 16 38 52 25 41 77 51 44 73 174 130 68 6 98 55 138 102 37 115 110 34 96 108 135 177 169 2 114 13 20 59 146 180 46 58 106 184 151 28 123 15 17 33 161 12 11 155 166 134 67 69 60 94 78 74 93 19 56 142 > 22 1 0.18 10 0.2 11 -0.15 12 -0.15 14 -0.15 15 -0.15 16 0.34 17 -0.15 18 0.18 2 -0.9 23 0.36 28 0.15 29 0.15 3 -0.57 33 0.15 34 0.15 35 0.15 4 -0.51 5 0.41 6 0.18 7 -0.14 8 0.27 > 7 > 8 1 13 hydrophobe 1 19 hydrophobe 1 2 cation 1 2 donor 1 3 acceptor 3 3 4 16 cation 5 1 3 4 10 16 rings 6 7 11 12 14 15 17 rings > 19 > 0 > 1 > 0 > 0 > 0 > 1 > 3 > 03E4187700000001 > 20.7102 > 40.595 > 105312 117 18408609158083982869 107951 10 18114196228139295026 12186901 62 18339656640648637022 12553582 1 17907854355630607842 12714826 92 18127701636821138546 12788726 201 18118113899769878835 12895836 83 18335990843260106220 13257819 37 18409456899034530111 133893 2 17836939897228973283 13836976 161 18265883671222355185 14115302 16 18339634565001987304 15163728 17 18045232552537521293 15342168 16 16081666559688620844 15664445 248 16754378838870389205 16752209 62 18270107041223932107 20567600 347 18270669854233973383 20645476 183 18408322206833837856 20871999 31 18340208621445546964 21069387 34 14117524250658397676 21344244 181 16988841696644279495 21524375 3 18269260297322268001 22620623 9 18128818723397125983 22907989 373 18196095666789725709 23366157 5 17760088419835815163 23419403 2 14396541775762210889 23557571 272 17986105434490987704 23559900 14 18197498428646813654 23598288 3 18261670484156370442 23598291 2 18040705979208490954 33382 64 14117508866244052837 34934 24 18260823817743952688 3759504 43 18409165519736549381 458136 41 18197505030522503721 474 4 18267860584792317401 559249 180 18409162204386092810 57210444 14 18343027674537678183 6138700 20 17911232824266371346 81228 2 17834364063860835713 81539 233 18194390109749097485 9999458 23 17241605005405893403 > 379.92 8.58 3.38 1.61 0.8 3.28 -0.34 -8.58 -3.53 3.43 -0.85 -1.42 -0.14 -0.07 > 764.307 > 225 > 2 5 10 $$$$