3084574 -OEChem-10101915283D 53 54 0 0 0 0 0 0 0999 V2000 2.7748 -0.8404 2.8532 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.8114 1.5566 -1.9532 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.5032 -1.3377 -2.7880 Br 0 0 0 0 0 0 0 0 0 0 0 0 -4.8271 1.0287 1.9018 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.7854 -0.2261 0.5797 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5757 -0.8561 -0.5409 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8729 -2.1214 0.4401 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6512 -4.0149 -0.1122 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0573 2.6178 -0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2208 1.8679 0.1131 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2938 1.6678 -0.1877 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2129 3.6125 1.1492 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1372 3.5529 -1.3197 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2467 2.0208 -0.8196 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3902 1.0130 1.2021 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3334 1.7417 0.7394 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3561 0.7468 -1.2335 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5855 0.3114 1.3587 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4420 1.3190 -0.6631 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4580 -0.1001 -1.3521 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4353 0.8948 0.6207 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6114 0.4643 0.4262 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4975 -0.0262 -0.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8594 -1.5084 -0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2299 -2.1188 0.2191 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4990 -2.1105 0.1302 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3562 -3.5032 -0.3951 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7905 -2.8726 -0.0962 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1151 -2.7798 0.2359 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6543 4.2838 1.2028 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2697 3.1011 2.1171 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1004 4.2487 1.0467 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 3.0010 -2.2586 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6297 4.3363 -1.2868 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1107 4.0570 -1.3747 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1491 2.6774 -1.6778 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5922 0.8864 1.9299 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3204 2.4414 1.5675 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5447 0.6837 -1.9545 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0845 -2.1641 0.3852 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6840 -1.4243 -1.1075 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0116 -1.4582 -0.1768 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4284 -2.1669 1.2975 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3548 -1.9448 1.2038 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6543 -2.6958 -0.2483 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2274 -3.4618 -1.4814 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6127 -4.1871 0.0264 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9533 -3.0125 -1.1712 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7385 -3.8510 0.3938 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7033 -4.8980 -0.5159 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3139 -2.9016 -0.8332 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1195 -3.7542 0.7340 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9068 -2.1629 0.6695 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 5 22 1 0 0 0 0 5 24 1 0 0 0 0 6 23 1 0 0 0 0 6 26 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 27 1 0 0 0 0 8 50 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 19 1 0 0 0 0 14 36 1 0 0 0 0 15 18 2 0 0 0 0 15 37 1 0 0 0 0 16 21 1 0 0 0 0 16 38 1 0 0 0 0 17 20 2 0 0 0 0 17 39 1 0 0 0 0 18 22 1 0 0 0 0 19 22 2 0 0 0 0 20 23 1 0 0 0 0 21 23 2 0 0 0 0 24 25 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 25 27 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 26 28 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 M END > 3084574 > 1 > 1 17 14 11 12 2 18 9 8 10 6 5 4 16 19 13 7 3 15 > 31 1 -0.11 10 -0.14 11 -0.14 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.11 19 0.11 2 -0.11 20 0.11 21 0.11 22 0.08 23 0.08 24 0.28 26 0.28 27 0.28 28 0.28 29 0.28 3 -0.11 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.11 5 -0.36 50 0.4 6 -0.36 7 -0.56 8 -0.68 9 0.29 > 10 > 12 1 1 hydrophobe 1 2 hydrophobe 1 3 hydrophobe 1 4 hydrophobe 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 8 donor 3 9 12 13 hydrophobe 6 10 14 15 18 19 22 rings 6 11 16 17 20 21 23 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 002F111E00000001 > 101.8837 > 60.902 > 10042902 136 18410572851723274802 10305334 12 18197786509868528379 10498660 4 12829474983438609301 10928967 22 18338219540228428026 117089 54 18410020926577382258 11991303 11 17533197697634324205 12422481 6 17561083549585587694 12553582 1 18200020880103462045 13383661 66 17844539803691057390 13533116 47 18193274329096635769 13583140 156 14692561169537061213 1361 4 18339644413779695834 13690498 29 17824548470199216316 13911987 19 16879086315646104084 14251764 30 18410855468813425242 14950920 106 16629945686468419506 15064986 96 17202771371679122991 16120349 189 9511452342929140994 16120349 21 18411704254010621041 16728300 4 18272090509362413871 17492 89 18410009914924092572 1813 80 18409738390754091645 19303781 99 18337373960764750062 19841028 212 18334574654860925450 20764821 26 18408329890847575602 20775530 9 18339623590817739718 208703 8 18408599249710604890 21033648 29 15913340065481832265 22950370 63 18410579495647778600 235170 7 15791446041256684648 270888 7 9295287244305932714 2748736 6 9655286013242338130 312425 83 13841376279014341042 3472631 163 7925638803809097801 46194498 28 16661479787174509989 465052 167 18267589190262021805 474113 269 18272362106172962647 5104073 3 17847065501483176209 54039377 194 18410015416845972038 6327066 14 8718822094130123530 70251023 43 18408040719510659504 7970288 3 18410290315636947458 9849439 229 9871752407556418161 > 597.1 17.39 4.51 2.11 4 1.67 0.02 25.83 0.87 -2.65 -0.38 -0.21 -0.11 -1.56 > 1183.187 > 368.5 > 2 5 10 $$$$