48132 -OEChem-04162412523D 49 51 0 1 0 0 0 0 0999 V2000 3.5224 -1.5663 -1.4971 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.3967 -1.4976 0.3612 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.0094 1.0200 -1.6128 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.6535 1.4264 1.5240 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.1906 -1.0743 -0.7206 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1623 -0.8193 1.3625 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5938 0.1187 -0.0421 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4801 -3.9593 -2.3843 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2529 1.7589 0.6132 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9561 0.9881 -0.4654 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4725 0.8482 -0.2886 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8331 -0.1606 -0.1230 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0576 3.2273 0.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5024 1.3459 2.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9325 -0.4370 0.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3466 0.1359 0.0426 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3729 -2.3286 -0.3135 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7123 -2.1088 0.3036 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4261 -3.2408 -1.4745 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5363 -1.0849 -0.1634 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -2.9275 1.3483 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7893 -0.8797 0.4139 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3943 -2.7225 1.9258 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2182 -1.6985 1.4586 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0175 1.3580 -0.2667 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1451 1.9028 0.6753 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3099 2.0613 -1.4353 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5648 3.1509 0.4487 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7297 3.3093 -1.6618 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8570 3.8541 -0.7198 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2606 1.5211 -1.3581 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8592 1.3151 -1.0554 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5183 -0.7210 0.7579 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9484 3.7771 0.7650 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2070 3.5741 1.0397 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8634 3.5013 -0.6000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0871 2.1131 2.5454 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9847 0.3933 2.2327 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5447 1.3355 2.5619 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2951 -2.8029 0.4189 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2144 -0.4718 -1.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5102 -3.7298 1.7215 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7285 -3.3600 2.7391 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1932 -1.5433 1.9125 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9159 1.3863 1.6036 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9885 1.6414 -2.1726 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8877 3.5766 1.1836 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9572 3.8569 -2.5718 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4054 4.8260 -0.8960 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 16 1 0 0 0 0 3 16 1 0 0 0 0 4 16 1 0 0 0 0 5 15 1 0 0 0 0 5 17 1 0 0 0 0 6 15 2 0 0 0 0 7 22 1 0 0 0 0 7 25 1 0 0 0 0 8 19 3 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 12 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 12 16 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 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 40 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 20 22 1 0 0 0 0 20 41 1 0 0 0 0 21 23 2 0 0 0 0 21 42 1 0 0 0 0 22 24 2 0 0 0 0 23 24 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 26 45 1 0 0 0 0 27 29 2 0 0 0 0 27 46 1 0 0 0 0 28 30 2 0 0 0 0 28 47 1 0 0 0 0 29 30 1 0 0 0 0 29 48 1 0 0 0 0 30 49 1 0 0 0 0 M END > 48132 > 1.2 > 1 110 5 112 116 39 57 16 27 93 119 6 102 145 98 117 167 156 64 32 185 186 105 46 75 66 36 97 78 70 11 176 33 59 147 41 94 123 159 197 192 14 99 22 81 120 37 54 53 195 144 133 43 29 118 175 132 113 184 3 85 82 170 71 193 24 121 86 149 72 51 183 63 61 134 52 108 104 80 182 76 146 106 138 21 178 127 139 125 28 55 187 38 126 199 42 77 164 157 161 165 56 44 136 2 15 140 191 40 87 174 74 90 158 45 128 180 101 49 111 19 115 50 26 154 151 163 69 141 168 129 131 181 109 155 202 148 20 58 89 177 67 68 10 135 194 171 203 34 124 196 162 7 96 88 166 73 9 190 153 137 172 84 31 12 150 143 130 114 122 13 91 4 47 83 160 179 169 60 65 95 142 23 62 30 198 25 48 201 107 173 200 8 103 17 152 100 79 18 92 35 188 189 > 41 1 -0.23 10 -0.19 11 -0.1 12 0.32 13 0.09 14 0.09 15 0.72 16 0.69 17 0.62 18 -0.14 19 0.36 2 -0.23 20 -0.15 21 -0.15 22 0.08 23 -0.15 24 -0.15 25 0.08 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.23 30 -0.15 31 0.1 32 0.1 4 -0.23 41 0.15 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 -0.43 6 -0.57 7 -0.17 8 -0.56 9 -0.19 > 8.6 > 11 1 1 hydrophobe 1 2 hydrophobe 1 3 hydrophobe 1 4 hydrophobe 1 6 acceptor 1 7 acceptor 1 8 acceptor 3 9 13 14 hydrophobe 4 2 3 4 16 hydrophobe 6 18 20 21 22 23 24 rings 6 25 26 27 28 29 30 rings > 30 > 3 > 1 > 0 > 0 > 0 > 1 > 1 > 0000BC0400000001 > 99.0386 > 56.771 > 10675989 125 17109587580752616821 11763715 3 17759248779004230374 12107698 1 18115592680825490899 12128747 34 18337110056119003638 12645989 146 18270399515638437335 13402501 40 18413672413778318577 14251757 17 18271252620807646330 14251757 5 18408611361550086692 14466204 15 18338515244795332650 14856354 85 17969795265919391378 15021287 119 16877949304774254780 15799311 1 15357694176583487178 21033648 29 17989194963069288128 21033650 10 17824293490944105486 21279426 13 18267307517537928814 22182313 1 18201174169380618134 3493558 16 16881908838997541532 350125 39 18410864273607073945 4015057 19 16200146638610743162 4058900 60 17829607267116683797 460360 51 18263940860120173090 508706 21 18335985294193520813 550186 7 18334863826503179447 9862522 239 18342738545956126479 9981440 41 18334858273648672803 > 618.57 13.03 4.85 1.85 12.75 0.36 -0.15 3.52 0.3 -5.54 -1.15 0.25 -0.65 2.84 > 1256.124 > 368.9 > 2 5 10 $$$$