5307774 -OEChem-04232420553D 41 43 0 0 0 0 0 0 0999 V2000 6.9947 -1.1533 -2.9734 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.3999 -1.9664 1.4761 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5445 2.0549 -0.2992 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8067 -1.9184 -0.0941 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9209 0.4096 1.3582 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3745 -0.7560 1.6963 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4095 -0.0265 0.3026 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1048 -0.7006 1.3095 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3978 2.4797 0.3276 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3366 0.6459 1.6597 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2235 0.2094 0.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0578 1.2478 0.7546 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1054 0.5201 0.7309 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7159 -1.0954 0.5075 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5574 1.1082 -0.4703 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3700 0.9215 0.1969 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7654 0.0850 -0.0953 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5415 -1.5015 -0.5409 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3832 0.7022 -1.5188 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8750 -0.6027 -1.5541 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6190 -0.9853 0.1076 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2033 1.2619 -0.6774 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9532 -0.8754 -0.2843 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5375 1.3715 -1.0696 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4124 0.3027 -0.8731 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1565 -1.7388 -0.5201 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5655 0.1054 2.5869 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4661 1.7088 1.8923 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1947 2.1313 -0.4555 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1642 -0.9188 0.7278 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9161 -2.5216 -0.5531 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6360 1.4156 -2.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3198 2.8811 0.4566 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7252 3.0870 -0.1305 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2653 -1.9054 0.5655 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5946 2.1329 -0.8649 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8956 2.2889 -1.5281 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4348 0.4556 -1.2011 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2203 -1.5898 -1.6034 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6518 -0.9377 0.0392 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6931 -2.6659 -0.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 14 1 0 0 0 0 3 16 2 0 0 0 0 4 23 1 0 0 0 0 4 26 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 6 8 2 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 7 30 1 0 0 0 0 8 13 1 0 0 0 0 9 12 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 11 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 13 2 0 0 0 0 13 16 1 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 15 29 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 18 20 2 0 0 0 0 18 31 1 0 0 0 0 19 20 1 0 0 0 0 19 32 1 0 0 0 0 21 23 1 0 0 0 0 21 35 1 0 0 0 0 22 24 2 0 0 0 0 22 36 1 0 0 0 0 23 25 2 0 0 0 0 24 25 1 0 0 0 0 24 37 1 0 0 0 0 25 38 1 0 0 0 0 26 39 1 0 0 0 0 26 40 1 0 0 0 0 26 41 1 0 0 0 0 M END > 5307774 > 0.8 > 1 79 82 73 109 218 80 76 70 212 107 183 164 175 110 200 78 154 122 196 126 121 55 152 58 219 195 96 237 132 158 192 67 104 112 206 72 46 176 236 170 202 89 189 30 168 138 115 165 204 147 181 162 169 216 234 208 172 135 161 2 224 182 211 178 130 92 124 173 9 198 136 140 66 22 188 210 235 226 137 215 191 190 12 205 148 125 145 217 228 159 10 127 42 69 14 221 167 77 103 34 35 13 179 54 114 187 68 3 28 15 166 91 213 197 150 143 84 21 105 199 225 101 60 98 230 209 26 57 160 71 223 116 18 194 153 32 56 99 220 117 185 17 63 47 174 37 52 222 19 163 75 86 186 144 50 184 106 149 24 129 155 85 25 53 180 146 100 5 119 20 64 214 118 201 171 193 229 102 231 8 83 31 131 23 139 61 36 142 108 134 49 88 97 113 93 203 151 94 7 11 111 95 141 123 133 4 233 51 177 41 48 227 27 90 156 16 38 207 44 6 128 62 33 87 45 120 59 39 74 232 40 65 29 43 157 81 > 36 1 -0.11 10 0.4 11 -0.14 12 -0.07 13 0.14 14 0.19 15 -0.15 16 0.72 17 0.12 18 -0.15 19 -0.15 2 -0.19 20 0.11 21 -0.15 22 -0.15 23 0.08 24 -0.15 25 -0.15 26 0.28 29 0.15 3 -0.57 30 0.37 31 0.15 32 0.15 33 0.4 34 0.4 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.36 5 0.31 6 -0.42 7 -0.55 8 -0.23 9 -0.88 > 6 > 9 1 1 hydrophobe 1 3 acceptor 1 4 acceptor 1 7 donor 1 9 cation 1 9 donor 5 5 6 8 12 13 rings 6 11 14 15 18 19 20 rings 6 17 21 22 23 24 25 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 7 > 0050FD7E00000001 > 69.1437 > 45.671 > 10533779 1 14563675365074529846 10638233 991 16515402971749704261 10693767 8 18189898605230570674 11408170 132 17749655321862685781 11524674 6 16988841722746834135 12166972 35 18059573633296538441 125118 31 7997698618572529655 13668630 136 18131918152059880494 13673619 4 17775567528688089096 13685833 64 17561365092854214139 13782708 43 17203602692689817061 14251764 18 12463561890185639208 14347424 109 12895348885490412346 14359421 15 18129395800063409510 14528608 73 17385722491289271536 14767858 380 17675926499265450373 14840074 17 16298106488520426071 15183329 4 18334860484965713221 15348495 7 12319443420470088559 15352257 5 17988924505011167767 15475509 35 15769497526646958638 15510800 12 17203343182387271246 15575132 122 16370999668666882447 17134984 74 18272094869002431686 18335252 114 15502376730081802238 1979834 28 10303819795675078504 20105231 36 18334584564284394379 2026 5 17775007842968413983 20511986 3 8790891757305955385 20554085 129 8214150625347834389 21150785 3 18114183059473575020 21344244 181 18131075952113465406 21365058 113 18273219711471956888 21781051 124 18273220810957055398 21859007 373 13829590687312394721 22061861 79 17988921167377985981 22864921 267 10735615552818189844 2297311 6 18411416216245137221 2303208 19 18130500907773874145 23081809 10 17240755156317272665 23522609 53 17677905521739085269 23559900 14 18263066851872355969 249057 25 16660914479432079704 270888 7 14418719012117055990 2838139 119 14707207725802915406 2916195 48 11530483328810824901 3004659 81 18113893819897678554 312425 54 13901899025023809063 33532 11 17131834291822240871 3472631 163 15357994386334240110 34797466 226 18341049721865627256 3663271 9 12751226030412383263 4072396 5 11167944671030119088 4340502 62 9007062370023463360 46194498 28 18272650147938533556 465052 167 17132119039643061108 5104073 3 13686301240695520522 513202 73 16128380328985895409 5283384 27 13623535683774285110 54039377 194 16199602282156107820 5718773 13 17344919521227238950 86090 222 16199887098068696918 960060 61 18260268530101370832 > 497.09 21.98 1.99 1.78 17.58 0.44 0.01 16.94 -5.99 -1.38 -0.49 -2.05 0.26 2.64 > 1064.101 > 280.3 > 2 5 10 $$$$