42335661 -OEChem-03292401223D 47 50 0 0 0 0 0 0 0999 V2000 2.2622 -2.3157 -2.4771 Br 0 0 0 0 0 0 0 0 0 0 0 0 -4.3660 0.3420 1.2712 S 0 0 0 0 0 0 0 0 0 0 0 0 2.7815 -0.2471 -0.2134 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1043 0.4545 1.8550 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1844 0.0962 -1.0082 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6276 -3.4230 0.5453 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9537 -2.0307 0.1392 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5572 -0.8405 -0.1092 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -0.4782 0.9416 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5410 -1.0732 1.0657 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8664 -0.8823 0.4583 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1108 -2.3931 -0.9116 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1446 -1.7980 -1.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2767 -2.6579 0.2707 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1120 -0.0715 0.2514 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1316 1.7740 0.3399 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4808 1.4424 -0.8524 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6026 -0.5705 0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4732 -1.9645 0.2354 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4970 3.0955 0.6425 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1868 2.4719 -1.7727 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9381 -0.3279 -0.8429 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4436 0.9392 1.1538 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1943 4.0953 -0.2854 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5478 3.7897 -1.4778 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0957 0.4263 -1.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6011 1.6935 0.9617 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4272 1.4369 -0.1325 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7851 1.8148 1.5688 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6589 -2.7982 0.4108 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1806 -0.7911 1.8991 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0129 -1.9016 0.0807 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6481 -0.9647 1.5308 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4363 -3.1400 -1.6330 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2657 -3.7394 0.3909 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0020 3.3415 1.5716 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6815 2.2443 -2.7071 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6896 -1.1113 -1.5538 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8064 1.1502 2.0086 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4684 5.1249 -0.0706 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3203 4.5804 -2.1875 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7387 0.2269 -1.8871 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8589 2.4809 1.6638 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3284 2.0244 -0.2821 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1581 2.4342 2.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2992 1.9471 1.4945 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2672 2.1363 0.6402 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 16 1 0 0 0 0 2 18 1 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 4 9 1 0 0 0 0 4 29 1 0 0 0 0 5 17 1 0 0 0 0 5 18 2 0 0 0 0 6 30 3 0 0 0 0 7 10 2 0 0 0 0 7 12 1 0 0 0 0 7 14 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 10 31 1 0 0 0 0 11 15 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 13 2 0 0 0 0 12 34 1 0 0 0 0 14 19 2 0 0 0 0 14 35 1 0 0 0 0 15 22 2 0 0 0 0 15 23 1 0 0 0 0 16 17 1 0 0 0 0 16 20 2 0 0 0 0 17 21 2 0 0 0 0 18 19 1 0 0 0 0 19 30 1 0 0 0 0 20 24 1 0 0 0 0 20 36 1 0 0 0 0 21 25 1 0 0 0 0 21 37 1 0 0 0 0 22 26 1 0 0 0 0 22 38 1 0 0 0 0 23 27 2 0 0 0 0 23 39 1 0 0 0 0 24 25 2 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 26 28 2 0 0 0 0 26 42 1 0 0 0 0 27 28 1 0 0 0 0 27 43 1 0 0 0 0 28 44 1 0 0 0 0 29 45 1 0 0 0 0 29 46 1 0 0 0 0 29 47 1 0 0 0 0 M END > 42335661 > 0.8 > 1 79 67 151 44 197 104 133 139 51 204 209 92 94 114 117 25 174 200 123 147 105 194 138 74 176 152 87 121 206 137 163 203 78 17 14 179 85 175 180 178 118 82 95 120 80 126 141 208 129 165 86 41 66 171 119 106 96 150 32 52 188 36 164 53 57 59 81 193 110 128 146 91 143 196 77 12 122 112 132 107 113 157 201 58 142 70 130 56 162 98 185 124 93 40 90 103 30 68 13 29 207 20 111 187 154 34 134 199 161 158 168 109 101 69 125 61 181 89 64 97 76 84 108 184 75 62 159 55 26 182 8 88 43 23 172 127 160 198 148 167 38 49 31 21 205 195 28 11 63 71 83 48 27 42 153 115 140 10 116 72 18 24 183 73 149 135 50 192 99 33 169 190 7 37 15 60 19 144 177 100 170 47 191 65 4 131 173 39 166 16 202 5 46 156 35 9 145 186 3 155 22 2 54 6 45 136 189 102 > 42 1 -0.11 10 -0.15 11 0.42 12 -0.15 13 0.11 14 -0.18 15 -0.14 16 0.04 17 0.23 18 0.33 19 0.11 2 -0.08 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.28 3 -0.36 30 0.49 31 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.57 6 -0.56 7 0.03 8 0.08 9 0.08 > 6 > 9 1 1 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 5 2 5 16 17 18 rings 6 15 22 23 26 27 28 rings 6 16 17 20 21 24 25 rings 6 7 8 9 10 12 13 rings > 30 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 0285FDAD00000001 > 100.3595 > 45.749 > 10087517 78 18259984898513150316 10165383 225 18342465790601446497 10290309 65 18272656723074839838 10369192 42 17631741576621104526 105312 117 18413103948922975766 11101153 10 18189901005103958677 11135926 11 17489032552627877934 11578080 2 18268438948850984646 11720765 8 17190945947638492479 12107183 9 17827343402771194890 12107698 1 18114461283297173081 12422481 6 18040714715393550028 12655364 131 15720487907375186337 12969540 114 17418086642355476934 13726171 33 18339928125516178440 13911987 19 17489869358059264414 14118638 360 18187640323662174994 14347329 18 18341039740677883120 14395042 24 18114760304407687433 14415360 78 18268989783530423865 14675019 173 17765424740788174767 14713325 29 18409731764114899515 14747281 78 17343799088296915861 14856354 85 18115596000846604410 15183329 4 17822007657946768316 15419008 47 18270400632297876897 15604295 49 18197216065851926704 18608769 82 18341894104710723483 20691028 202 18266458698419000457 21033650 10 18043273308742316430 21279426 13 18130232562765641782 21859007 373 18272357660897479400 21927370 108 18117009969269608379 22122407 14 17678192671074280844 22956985 138 16743694837645792531 23569914 152 16766775287487536340 23569914 2 17625490810754276384 249057 25 17531251703295853502 2838139 119 18340477899121195524 3418910 222 17752499908298313356 350125 39 18341895242428924067 392239 28 15430048638154570852 508706 21 18339910585091027145 5283173 99 18411699889997001992 563151 74 14924777888548790105 7808743 9 18262516988256575685 9849439 229 17973719174122018021 > 605.48 16.6 4.44 1.66 26.69 1.63 -0.54 8.5 0.31 -8.52 -1.09 0.32 0.17 3.03 > 1298.544 > 341.6 > 2 5 10 $$$$