17398176 -OEChem-05112404503D 45 46 0 1 0 0 0 0 0999 V2000 1.4044 1.4230 -1.3494 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4737 -0.1380 -0.4979 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1590 0.3558 0.3290 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5777 -0.5549 0.8399 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5555 0.5574 0.5927 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6191 1.6670 0.4577 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2147 2.9492 1.1936 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1407 -0.8032 0.2446 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3189 0.8327 -0.2762 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2355 4.0562 0.9803 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1115 -0.9109 -0.7513 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7060 -1.9431 0.9210 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1645 0.4256 -0.1667 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6476 -2.1585 -1.0705 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2422 -3.1906 0.6018 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2128 -3.2983 -0.3939 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2184 -0.0996 0.5811 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4153 1.0206 -1.4031 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5230 -0.0296 0.0924 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7199 1.0905 -1.8918 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7737 0.5654 -1.1441 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9407 -0.5773 0.5160 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7609 -1.2391 1.5947 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2532 0.5326 1.6491 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5758 1.3282 0.8778 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7990 1.9164 -0.5955 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1184 2.7472 2.2666 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2375 3.2963 0.8395 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2218 3.7566 1.3487 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3262 4.3076 -0.0813 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9320 4.9598 1.5182 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4600 -0.0521 -1.3156 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9512 -1.8744 1.6996 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2516 -0.1016 1.2331 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3998 -2.2439 -1.8494 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9037 -4.0781 1.1284 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6293 -4.2698 -0.6434 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0221 -0.5636 1.5455 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6540 1.4464 -2.0411 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9151 1.5533 -2.8550 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7551 0.6568 -1.5879 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3136 -0.9717 1.7303 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6269 -0.7080 2.5413 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4466 -2.2800 1.7115 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8197 -1.2158 1.3223 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 22 2 0 0 0 0 3 9 1 0 0 0 0 3 13 1 0 0 0 0 3 34 1 0 0 0 0 4 19 1 0 0 0 0 4 22 1 0 0 0 0 4 42 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 24 1 0 0 0 0 6 7 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 10 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 14 1 0 0 0 0 11 32 1 0 0 0 0 12 15 2 0 0 0 0 12 33 1 0 0 0 0 13 17 1 0 0 0 0 13 18 2 0 0 0 0 14 16 2 0 0 0 0 14 35 1 0 0 0 0 15 16 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 17 19 2 0 0 0 0 17 38 1 0 0 0 0 18 20 1 0 0 0 0 18 39 1 0 0 0 0 19 21 1 0 0 0 0 20 21 2 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 22 23 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 M END > 17398176 > 0.8 > 2 53 171 119 187 87 179 152 173 68 155 186 107 127 33 92 193 18 134 102 175 153 159 67 192 113 99 131 115 46 176 42 157 137 54 98 88 51 188 122 121 94 141 58 49 174 132 50 135 65 145 111 106 182 126 101 56 143 64 26 160 103 129 164 184 149 169 114 60 112 139 130 150 166 66 177 165 125 45 24 19 25 105 39 161 91 183 100 151 120 148 133 156 86 168 191 38 73 170 44 79 80 180 55 124 144 181 185 14 47 154 69 10 178 7 70 28 74 136 172 109 17 163 110 12 34 11 147 52 83 81 117 37 77 59 123 189 84 72 20 104 6 78 93 85 140 9 162 158 1 21 63 76 167 128 108 8 41 75 48 89 57 82 142 118 146 138 31 36 190 32 22 116 90 16 62 29 95 27 61 97 40 4 43 96 23 13 15 35 30 5 71 3 > 31 1 -0.57 11 -0.15 12 -0.15 13 0.12 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.12 2 -0.57 20 -0.15 21 -0.15 22 0.57 23 0.06 3 -0.55 32 0.15 33 0.15 34 0.37 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.55 40 0.15 41 0.15 42 0.37 5 0.2 8 -0.14 9 0.57 > 8 > 7 1 1 acceptor 1 10 hydrophobe 1 2 acceptor 1 3 donor 1 4 donor 6 13 17 18 19 20 21 rings 6 8 11 12 14 15 16 rings > 23 > 0 > 1 > 0 > 0 > 0 > 1 > 4 > 010979A000000002 > 64.1431 > 35.52 > 10912923 1 17417809586968503733 114674 6 18259701194701880954 11475781 23 17024841872153988231 12107183 9 17912938188370471057 12553582 1 18128810846928453454 12596602 18 18059302066977840371 12616971 3 17418088806886963069 12633257 1 15410601576173145899 12707595 3 18267576919472132086 12730499 353 18337111267341699784 12788726 201 16845307046122752041 13009979 54 17345480280372402944 13402501 40 18187091615730798779 13533116 47 18413394245678109841 13540713 4 18114728357412616733 13673619 4 18263090937368008838 13955234 65 18342453777224426528 14347424 109 18271811203249079817 15131766 46 17772736411492460937 15142526 21 17555159621306086960 15238133 3 15482677870424840563 15842332 3 17273956090706973580 17844677 252 18342177743887169289 17859628 70 18411700972102218954 1813 80 17702669831190027318 1979834 28 18188490310247939964 20369508 70 18338794525260045666 20505436 4 17487902422046744132 20645477 70 18411697664929655278 20693207 138 18114179692240346614 21049683 271 18335991900628877244 21315759 148 18333735749728179321 21344244 78 17845923057662691272 2215653 11 18186798042221020783 22182313 1 17895176806178511845 23081809 10 17203609307472209137 23557571 272 17603580824707551669 23559900 14 17967536761650551311 239999 70 17894630383211727024 312423 11 18201727214770371480 3178227 256 18411695526711383504 3421961 26 18410009914617754080 46194498 28 17749398069889354398 465052 167 18342182119984298454 5104073 3 18260540096494110713 54076057 127 18059023898640494474 5912855 24 17772461537674256167 621550 34 18262790878078786468 7399639 24 18188478176943956996 7970288 3 18126849287745852774 8863177 126 18334861619117147971 > 451.63 14.45 3.62 1.43 23.27 0.93 0.29 -5.28 -3.12 -9.17 -1.1 0.89 0.29 2.79 > 943.043 > 254.2 > 2 5 10 $$$$