4490311 -OEChem-05231313373D 61 65 0 0 0 0 0 0 0999 V2000 10.9851 -0.3432 2.8260 Br 0 0 0 0 0 0 0 0 0 0 0 0 -4.4969 4.3720 0.4830 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7661 -0.9375 0.4589 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2552 1.2137 -0.3736 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4629 3.3959 -0.4199 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5587 -1.3494 -2.2713 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9032 2.2060 0.2392 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7551 3.0176 0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9468 3.0858 0.5071 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1690 4.3200 0.2002 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1755 0.8268 0.2211 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4856 0.3967 0.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2584 2.6887 0.7613 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5067 1.3130 0.7378 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4147 2.6089 -0.2625 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4779 5.6164 0.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6837 -1.8233 0.1829 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1940 -3.2344 0.1803 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0437 0.7895 -0.6702 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9046 0.5237 0.3705 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4089 0.6546 -1.9905 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6004 -0.0461 -1.2532 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1965 -3.9679 1.3614 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6594 -3.7960 -1.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2005 0.1002 0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7046 0.2310 -2.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6705 -5.2798 1.3589 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1335 -5.1078 -1.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9512 -0.4882 -1.5618 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1389 -5.8497 0.1753 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0048 -0.4223 -0.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4701 -0.7599 -0.1914 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3495 -0.8912 -1.1536 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2024 -0.8308 1.1614 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7490 -0.5693 -0.6763 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2566 -0.7060 2.0662 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8031 -0.4448 0.2287 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5570 -0.5130 1.5998 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3588 0.1507 0.0153 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0447 3.4053 0.9660 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5160 0.9560 0.9305 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1642 6.4479 0.3169 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6763 5.6685 0.8702 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0403 5.7645 -0.8652 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2479 -1.6163 -0.8037 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9023 -1.7362 0.9498 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5903 0.6328 1.4037 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2889 0.8702 -2.7934 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8362 -3.5334 2.2899 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6623 -3.2269 -1.9290 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8551 -0.1245 0.9120 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9985 0.1239 -3.3274 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6754 -5.8573 2.2788 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4990 -5.5515 -1.9275 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0886 -0.9055 -2.5570 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5083 -6.8710 0.1733 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9085 0.0398 0.2566 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2134 -1.0203 1.5649 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9558 -0.5087 -1.7408 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0496 -0.7703 3.1314 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8103 -0.2935 -0.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 1 38 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 3 12 1 0 0 0 0 3 17 1 0 0 0 0 4 15 1 0 0 0 0 4 19 1 0 0 0 0 5 15 2 0 0 0 0 6 33 2 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 8 10 2 0 0 0 0 8 15 1 0 0 0 0 9 13 1 0 0 0 0 10 16 1 0 0 0 0 11 12 2 0 0 0 0 11 39 1 0 0 0 0 12 14 1 0 0 0 0 13 14 2 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 18 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 23 2 0 0 0 0 18 24 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 25 1 0 0 0 0 20 47 1 0 0 0 0 21 26 2 0 0 0 0 21 48 1 0 0 0 0 22 25 2 0 0 0 0 22 26 1 0 0 0 0 22 29 1 0 0 0 0 23 27 1 0 0 0 0 23 49 1 0 0 0 0 24 28 2 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 27 30 2 0 0 0 0 27 53 1 0 0 0 0 28 30 1 0 0 0 0 28 54 1 0 0 0 0 29 31 2 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 31 33 1 0 0 0 0 31 57 1 0 0 0 0 32 33 1 0 0 0 0 32 34 2 0 0 0 0 32 35 1 0 0 0 0 34 36 1 0 0 0 0 34 58 1 0 0 0 0 35 37 2 0 0 0 0 35 59 1 0 0 0 0 36 38 2 0 0 0 0 36 60 1 0 0 0 0 37 38 1 0 0 0 0 37 61 1 0 0 0 0 M END > 4490311 > 1 > 1 128 232 124 51 45 34 226 39 214 209 156 171 185 165 228 163 54 201 199 146 159 150 109 181 114 190 72 31 83 153 56 10 170 115 112 194 134 77 230 229 66 121 204 102 74 28 208 111 210 117 212 186 104 169 138 116 87 217 20 176 93 71 220 197 160 36 8 225 162 33 179 89 172 52 59 182 49 191 61 184 133 19 195 94 175 22 198 224 103 132 99 157 80 97 123 223 38 149 107 68 136 57 173 27 135 29 23 155 98 113 231 200 118 32 90 46 18 21 222 75 140 202 25 219 145 119 105 148 177 178 67 95 188 218 139 48 129 207 43 192 82 73 69 126 142 147 221 152 196 7 65 85 161 227 9 122 110 100 125 130 168 193 215 62 53 101 106 174 86 183 60 50 167 205 166 158 63 187 55 141 206 203 143 88 151 6 47 24 70 37 41 15 30 79 35 81 78 137 127 108 144 76 180 2 14 154 42 11 120 44 189 84 17 91 92 211 96 216 13 40 26 4 12 213 131 164 58 5 16 3 64 > 55 1 -0.11 10 -0.04 11 -0.15 12 0.08 13 -0.15 14 -0.15 15 0.81 16 0.18 17 0.42 18 -0.14 19 0.08 2 -0.28 20 -0.15 21 -0.15 22 0.03 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.18 3 -0.36 30 -0.15 31 -0.14 32 0.09 33 0.47 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 0.11 39 0.15 4 -0.23 40 0.15 41 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.57 60 0.15 61 0.15 8 -0.09 9 0.14 > 9 > 10 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 acceptor 5 2 7 8 9 10 rings 6 18 23 24 27 28 30 rings 6 19 20 21 22 25 26 rings 6 32 34 35 36 37 38 rings 6 7 9 11 12 13 14 rings > 38 > 0 > 0 > 0 > 1 > 0 > 1 > 1 > 0044844700000001 > 116.1168 > 50.852 > 10 15 17916861319126065780 10049733 167 18339632455582986959 10100884 174 18188208822439393794 10391435 84 18413389821640424374 11136131 41 17260467497327930245 11181472 205 11383840381610853210 12758862 11 18130230354492932481 13165053 103 17676493838934782787 14068700 675 18261397792371527020 14856354 85 18341342106512944653 15400415 2 17761787169369707229 15467298 65 18187643549014400730 15519825 34 18335134315676252850 15538507 19 18194966468122087759 18603816 31 17967536787779349995 19303781 99 17968106373240647451 19611394 137 18201722834167564720 20609170 114 18412255147743059512 21136928 87 16755502535660235111 22956985 138 18124317366186522933 23523787 8 17680950113329543847 3504750 166 18042963173585444182 397830 11 18202282516025036472 4144715 1 18128829542910510916 4167350 143 17895744116241664314 42767 24 18342461486216702839 437795 160 18409443701164421466 4403749 210 18059569157460002948 4616759 239 18059575733123758473 4874694 18 18340204073085593999 50009960 94 18337105786572955958 5080951 261 18261103033235257933 6691757 9 18340773646664893905 6703917 75 10664101155429832892 68570916 9 18334866030380760372 9953998 17 18202003183810128457 9962374 69 16950282898301540054 > 758.62 32.39 7.46 1.86 91.29 3.38 0 24.15 -16.9 -30.08 -1.38 4.9 0.88 -0.68 > 1665.25 > 418.4 > 2 5 10 $$$$