33649 -OEChem-04262411113D 51 53 0 1 0 0 0 0 0999 V2000 2.8705 2.0674 0.0943 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.1308 2.0427 -0.3006 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3670 1.1237 -1.4831 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8451 2.5892 -1.2586 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5435 2.7972 1.1513 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9691 1.0461 0.4028 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2763 1.6998 0.5898 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2663 -0.2712 0.6211 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8472 -1.1082 -0.6304 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3393 -0.9378 -0.2920 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4615 1.0609 0.4753 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1735 0.6057 -0.2468 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5727 -1.0381 1.7829 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2462 -1.4924 1.1511 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7572 -0.0950 0.8441 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2642 -0.5353 -1.9994 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3299 -2.5756 -0.6339 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2181 1.2726 -0.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5910 0.4541 0.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5337 -0.2779 -1.1252 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1991 -0.0479 1.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1017 -1.5513 -1.1622 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7671 -1.3214 1.1489 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7184 -2.0730 -0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3263 -3.4344 -0.0645 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6451 -1.4265 -0.9807 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2628 1.5116 1.4548 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1424 1.0019 -1.2684 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1585 -1.8994 2.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4024 -0.4036 2.6599 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3809 -1.1207 1.7075 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1731 -2.5854 1.1501 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2562 -1.0591 0.9863 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9459 0.5105 1.7370 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2354 0.4038 -0.0047 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7847 -1.1001 -2.8078 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0100 0.5119 -2.1623 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3485 -0.6165 -2.1376 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8309 -3.1373 -1.4322 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4094 -2.6270 -0.8165 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1472 -3.1207 0.2941 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9747 1.1676 1.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5279 2.7998 -0.3956 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0547 1.8369 1.5841 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0547 0.1088 -2.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2400 0.5174 2.1119 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0550 -2.1283 -2.0819 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2418 -1.7185 2.0423 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1833 -3.5041 0.6141 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5853 -4.1851 0.2277 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6927 -3.6748 -1.0683 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 7 1 0 0 0 0 1 19 1 0 0 0 0 2 11 1 0 0 0 0 2 43 1 0 0 0 0 3 18 2 0 0 0 0 6 12 1 0 0 0 0 6 18 1 0 0 0 0 6 42 1 0 0 0 0 7 18 1 0 0 0 0 7 44 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 8 15 1 0 0 0 0 9 10 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 10 26 1 0 0 0 0 11 12 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 14 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 45 1 0 0 0 0 21 23 2 0 0 0 0 21 46 1 0 0 0 0 22 24 2 0 0 0 0 22 47 1 0 0 0 0 23 24 1 0 0 0 0 23 48 1 0 0 0 0 24 25 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 M END > 33649 > 0.8 > 11 137 43 57 146 89 179 131 187 138 106 167 108 134 132 162 155 176 81 93 13 180 50 156 184 60 27 182 62 190 76 33 80 61 88 147 64 35 149 110 126 5 53 70 99 161 34 82 6 148 39 188 115 107 135 101 105 171 21 154 90 153 65 95 45 103 73 87 66 69 114 151 36 23 124 172 102 79 178 20 92 183 185 71 55 24 111 144 97 44 118 14 165 120 17 128 181 85 54 175 26 104 164 51 186 41 31 15 47 86 56 139 58 30 8 72 123 169 12 174 129 77 116 75 28 67 141 68 173 168 109 59 38 170 9 150 145 29 1 122 52 48 40 94 166 63 84 18 157 49 130 16 163 7 159 19 91 127 119 125 140 152 98 74 4 3 160 100 136 2 83 158 121 143 10 177 46 25 112 142 96 117 42 78 189 37 113 133 32 22 > 24 1 1.45 11 0.28 12 0.3 18 0.87 19 -0.01 2 -0.68 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.14 25 0.14 3 -0.57 4 -0.65 42 0.37 43 0.4 44 0.42 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.65 6 -0.73 7 -0.79 > 6 > 10 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 3 9 16 17 hydrophobe 6 19 20 21 22 23 24 rings 7 8 9 10 11 12 13 14 rings > 25 > 0 > 4 > 0 > 0 > 0 > 1 > 3 > 000083710000000B > 72.5297 > 50.807 > 10498660 4 9223221954050711158 10670039 82 9295292768151327618 10928967 22 18040997310935316274 11405975 8 18413393120291715953 11595378 159 15410906158079015234 12107183 9 18127421046465584801 12596602 18 16415191325952317298 12616971 3 18202283610846038615 12633257 1 18060145335844461534 13533116 47 18411139177389050465 13551218 46 18410578396700296163 13583140 156 17345738815248641049 13782708 43 17676776491433814123 13914758 101 18342731894027250549 14347332 77 18341607170640980943 14420673 8 18264496078679014803 14848178 5 18411691093440022318 14866123 147 17834679288306001712 15250474 111 18200305657830934510 15788980 27 18410855447259097173 17349148 13 17703794725425851381 17492 89 18340206387767465735 17818456 19 18200886058331710833 17857418 61 18272365399547227759 1813 80 17603307059186646516 1979834 28 17346039970256164718 20403669 9 18409451349794650682 20645477 70 18335136544278631960 20775530 9 18046910373254181994 23559900 14 18334857221038741316 3004659 81 18411142445927948748 341906 21 14979962492488187144 3421961 26 18412825777182550912 34797466 226 11674881065568136841 44062 13 18262799553759236933 497634 4 7925918080327029315 5104073 3 18130513023839712891 543368 44 10809352143702428263 559249 180 18263645065653587793 7970288 3 18123470476135002222 960060 61 17749398065784167254 9709674 26 18335705000084701875 > 484.9 13.97 3.06 1.46 1.45 0.26 0.13 7.14 -1 3.73 0.14 -0.5 0.15 0.04 > 1019.524 > 278.4 > 2 5 10 $$$$