46902769 -OEChem-04262411273D 49 51 0 1 0 0 0 0 0999 V2000 -8.6485 1.4509 -0.1005 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.8977 -4.4489 0.2566 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6385 1.2303 -1.1363 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9848 -0.2506 -1.4558 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5535 -0.1336 -1.1768 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8872 -0.3650 0.7099 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1856 1.7433 0.9170 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6824 -2.0209 -0.1314 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5176 -1.1561 -0.6436 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8663 -1.5260 -0.9534 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2018 0.1547 -0.9962 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5952 -0.9732 0.3733 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4441 -3.5141 -0.2892 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5567 0.8035 -1.6338 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8920 -0.4864 -0.2557 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2351 1.5020 -0.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5991 -4.3879 2.0386 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5937 2.5165 0.2111 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5192 1.1558 -0.1021 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2249 0.0568 0.5217 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2467 3.1448 1.2657 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5302 2.7251 1.5761 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0956 0.1211 1.6097 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6727 0.4085 -0.7516 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4140 0.5368 1.4242 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9912 0.8241 -0.9372 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8619 0.8882 0.1507 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8564 -1.7679 0.9240 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1340 -1.5777 -1.5823 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9478 -2.0142 -1.9307 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8135 -1.6115 -0.4122 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3003 -0.2567 1.1502 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8150 -1.9285 0.8652 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5599 -3.8426 0.2663 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2685 -3.7625 -1.3418 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2759 0.2726 -2.2683 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0698 1.5564 -2.2657 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6418 -0.6028 1.6687 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3641 -4.9811 2.5470 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6207 -4.8114 2.2801 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6610 -3.3628 2.4111 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5896 2.8326 -0.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0711 0.3706 -0.6094 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7668 3.9389 1.8261 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0827 3.1834 2.3897 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7593 -0.1501 2.6071 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0593 0.3849 -1.6411 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0797 0.5812 2.2824 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3257 1.0947 -1.9356 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 13 1 0 0 0 0 2 17 1 0 0 0 0 3 11 2 0 0 0 0 4 15 2 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 6 20 1 0 0 0 0 6 38 1 0 0 0 0 7 19 1 0 0 0 0 7 22 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 28 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 12 15 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 16 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 16 18 1 0 0 0 0 16 19 2 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 18 21 2 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 21 22 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 23 25 1 0 0 0 0 23 46 1 0 0 0 0 24 26 2 0 0 0 0 24 47 1 0 0 0 0 25 27 2 0 0 0 0 25 48 1 0 0 0 0 26 27 1 0 0 0 0 26 49 1 0 0 0 0 M END > 46902769 > 1 > 1 171 103 165 80 191 161 91 56 154 101 155 3 10 190 121 126 143 177 43 159 90 105 13 28 88 181 169 141 148 14 12 183 153 194 151 197 93 84 7 137 63 72 69 146 55 27 76 115 164 178 142 174 73 195 173 92 4 114 99 175 182 163 58 77 199 187 98 120 95 87 123 144 176 118 180 19 192 193 62 17 116 60 111 200 156 172 132 57 128 168 104 189 23 40 109 186 152 61 108 140 167 48 162 34 49 52 188 110 70 96 74 184 134 139 47 18 89 15 64 107 198 51 147 37 127 185 59 94 2 86 50 39 119 36 67 160 124 82 145 149 71 32 75 41 131 136 42 100 29 38 31 129 66 106 5 24 83 158 44 53 196 133 11 81 22 79 54 78 16 130 35 30 150 97 45 112 33 9 65 117 170 6 21 85 157 125 68 113 20 8 138 166 122 26 102 46 135 179 25 > 35 1 -0.11 10 0.3 11 0.57 12 0.06 13 0.23 14 0.44 15 0.57 16 -0.14 17 0.23 18 -0.15 19 0.16 2 -0.46 20 0.12 21 -0.15 22 0.16 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.11 3 -0.57 38 0.37 4 -0.57 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.66 6 -0.55 7 -0.62 9 0.06 > 8.8 > 9 1 1 hydrophobe 1 17 hydrophobe 1 3 acceptor 1 4 acceptor 1 6 donor 1 7 acceptor 5 5 8 9 10 11 rings 6 20 23 24 25 26 27 rings 6 7 16 18 19 21 22 rings > 27 > 2 > 0 > 0 > 0 > 0 > 1 > 4 > 02CBADF100000001 > 70.0459 > 45.672 > 10 15 17749113334916888829 10411042 1 17834397818046887990 11297750 10 17679576732337093134 11607047 191 18270388504254562752 12717326 69 16950568812929835418 12730499 353 18335434451753173231 13008946 282 18269540685409074577 13533116 47 18263087630570361607 13540713 4 17678444265134669693 13668630 136 9151169840871328429 13955234 65 18337111159609341026 14461889 52 18041290958413482547 14565420 104 18411416241365847914 14739800 52 18201998811295681057 15183329 4 15410901773207984865 15420108 30 18339069506125476758 17913733 40 18408318899840940783 18335252 114 17775573026742301476 1979834 28 18186526505086255948 20511986 3 17774998012167691029 20715895 44 18059295478287414200 20771845 65 18053942853667210178 20812841 46 18335980879088278146 21033648 144 18413386541092330709 21033648 29 18265613367914887580 21049683 118 18127671920412046482 21150785 3 16559032705911022469 21344244 78 18055059978855302906 21403212 168 18342733027708550104 21703447 108 18117273657963397347 21859007 373 17096635510207678343 22182313 1 17677041339805813887 23559900 14 17531822238272671911 23845131 108 18337674216952892378 244849 19 17387956613102411631 249999 5 18335420132501195346 2838139 119 17704076221788266873 3178227 256 18333727988933583450 3472631 163 17703794759738344516 4093350 32 18261670389967406651 465052 167 12540686033810082112 5104073 3 18408327704851387387 5372103 7 13901043674762474322 5385378 56 18408882919362395086 543368 44 17846501452803980089 563151 74 18410294714052353443 57091435 61 18201721781668423192 58807428 26 18262511611305797646 > 538.76 19.23 4.42 1.56 37.89 5.12 0.34 -15.88 4.29 -10.95 2.31 -0.6 0.04 0.91 > 1110.048 > 315.1 > 2 5 10 $$$$