68903037 -OEChem-05052400373D 48 51 0 0 0 0 0 0 0999 V2000 7.5754 -2.0871 0.9109 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.6850 -0.2664 0.3728 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8392 -2.3494 0.4176 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1909 -0.6087 -0.2543 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1265 2.9083 0.3551 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7130 -0.1020 0.4207 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1727 2.1875 0.3841 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4267 0.2232 -0.7421 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0631 -0.9619 -1.4665 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5017 1.1979 -0.2616 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1826 -1.5967 -0.6385 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6027 0.4822 0.5234 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3386 -0.0103 0.3793 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4204 -1.0543 0.4017 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8933 1.3146 0.3638 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3815 0.5648 0.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5362 1.6277 0.3703 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0583 -0.7702 0.4086 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7282 0.9169 0.3988 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2054 3.1186 0.3628 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0207 -0.1663 -0.0858 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8299 -3.3576 0.4402 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9784 -0.9558 0.5509 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3622 0.5601 -1.2267 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2774 -1.0193 0.0466 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6613 0.4969 -1.7308 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6189 -0.2929 -1.0943 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7711 0.7407 -1.4555 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3055 -1.7249 -1.6807 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4721 -0.6248 -2.4273 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 1.7050 -1.1273 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0595 1.9687 0.3794 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7705 -2.0822 0.2546 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6647 -2.3809 -1.2325 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3897 1.2027 0.7717 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2098 0.0996 1.4732 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9145 -1.0650 0.3005 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6176 2.1271 0.3571 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6862 -1.5567 0.4141 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5125 -0.8283 1.1029 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5290 4.1523 0.3504 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3429 -4.3250 0.4533 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2276 -3.3067 1.3537 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2176 -3.3368 -0.4678 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7098 -1.5205 1.4412 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6313 1.1714 -1.7492 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9264 1.0600 -2.6210 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6264 -0.3315 -1.5004 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 8 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 3 22 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 4 37 1 0 0 0 0 5 17 1 0 0 0 0 5 20 2 0 0 0 0 6 19 1 0 0 0 0 6 21 1 0 0 0 0 6 40 1 0 0 0 0 7 19 2 0 0 0 0 7 20 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 18 1 0 0 0 0 15 17 2 0 0 0 0 15 38 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 18 39 1 0 0 0 0 20 41 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 25 1 0 0 0 0 23 45 1 0 0 0 0 24 26 2 0 0 0 0 24 46 1 0 0 0 0 25 27 2 0 0 0 0 26 27 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 M END > 68903037 > 0.8 > 5 177 138 181 115 183 164 40 165 79 195 139 104 179 125 92 156 62 70 64 191 94 194 144 67 87 189 59 18 142 89 42 168 171 118 82 112 130 186 173 119 9 148 48 85 114 81 13 111 141 51 107 36 127 73 143 155 154 16 166 80 28 188 31 72 41 38 159 180 128 172 170 182 60 147 135 86 136 98 24 193 158 174 122 74 176 21 96 192 37 121 120 137 103 134 77 29 54 160 95 22 66 83 78 3 123 163 68 102 150 46 75 113 124 71 47 175 45 10 184 8 30 190 1 56 116 131 49 99 105 169 27 197 152 93 140 23 133 88 108 14 55 61 32 90 110 17 39 167 25 19 101 52 129 162 157 178 187 69 11 145 109 58 50 65 84 34 53 7 153 26 43 185 161 4 117 20 100 91 15 76 2 146 126 6 151 196 97 57 106 44 63 132 149 12 35 33 > 33 1 -0.11 11 0.27 12 0.27 13 0.08 14 0.08 15 -0.15 17 0.31 18 -0.15 19 0.41 2 -0.36 20 0.47 21 0.1 22 0.28 23 -0.15 24 -0.15 25 0.11 26 -0.15 27 -0.15 3 -0.36 37 0.36 38 0.15 39 0.15 4 -0.9 40 0.4 41 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.62 6 -0.6 7 -0.62 8 0.28 > 6.2 > 12 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 6 donor 3 5 7 20 cation 3 6 7 19 cation 6 13 14 15 16 17 18 rings 6 21 23 24 25 26 27 rings 6 4 8 9 10 11 12 rings 6 5 7 16 17 19 20 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 041B607D00000005 > 96.5999 > 61.072 > 10 15 10879989177069470173 10050765 1 18123751117259536963 10670039 82 16878216485704380181 10906281 52 18270421428529445380 11963148 33 18272364261466440894 11991303 11 17458627873613156139 12166972 35 18113057129971759092 12236239 1 17894354371786734082 12516196 113 18202563982222006040 12596602 18 13470691421593847286 12788726 201 18340768122487554032 13533116 47 17917427691572576760 13540713 4 17975698599551035777 13685833 64 18202846569062320880 13862211 1 18412544297398936098 14068700 675 18201718448705379169 14251752 14 18259702268163830860 15099037 51 18410012147837282595 15183329 4 18407760339333455583 16628084 112 18116989988411885722 18222031 100 18060143145901711668 19319366 153 17676761011907683370 20028762 73 18060699511322330103 21150785 3 17168144572307486383 21267235 1 18412828019408362033 21307412 95 18129401387445953070 21781051 124 18041286573067276523 23198884 109 16515405153403088589 23402539 116 18272367560021389469 23522609 53 18195840463949545065 23559900 14 18269550705440993192 23569943 247 17486513506690484390 23576562 1 17969224619684613357 3004659 81 18113616773169308826 3178227 256 18335435568860914977 335352 9 18411138048055303253 3383291 50 18411979173939804219 397830 11 15697134374795921810 4058900 60 17750230314672107587 484989 97 18191309480280166835 59682541 35 10663809793722990415 59755656 215 18272090474374960423 6138700 20 18411417285022067995 > 529.93 19.36 2.77 1.09 3.89 0.13 -0.4 -8.77 -3.95 0.26 0.66 0.83 -0.05 -1.42 > 1136.561 > 300.1 > 2 5 10 $$$$