18527094 -OEChem-04182400553D 40 42 0 0 0 0 0 0 0999 V2000 6.8335 2.5194 -0.7057 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.4546 -1.2342 -2.1567 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1421 0.7012 -0.2343 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2638 -3.7479 1.3816 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2567 2.3247 1.6497 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8758 -0.8082 0.3621 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8808 -2.1274 0.8405 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2638 -1.5401 0.5672 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5570 -0.3710 0.1664 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0086 -0.0478 0.1184 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6106 -1.5800 0.5471 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4984 -0.5022 0.1319 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6083 -2.6483 0.9931 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8889 -0.3649 -1.2003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9580 0.4016 1.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8834 1.2571 -0.3584 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2739 -0.5876 0.3496 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8078 1.4426 0.7158 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7385 0.6760 -1.5744 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1980 1.5796 -0.6165 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0233 2.0223 -0.6038 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4141 0.1778 0.1041 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2887 1.4826 -0.3728 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2552 -2.3901 -2.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1227 3.3647 1.1976 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1212 -2.4862 0.8658 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7427 -2.6164 1.0418 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6596 0.3041 2.1316 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9503 1.7584 -0.5663 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4234 -1.5964 0.7196 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0456 0.7891 -2.6108 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8551 2.3642 -0.9760 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9102 3.0377 -0.9753 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3929 -0.2571 0.2892 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7596 -3.0004 -3.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2423 -2.1006 -2.7663 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3610 -2.9864 -1.4806 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3817 3.9721 2.0711 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0601 2.9628 0.7985 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6185 4.0272 0.4859 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 14 1 0 0 0 0 2 24 1 0 0 0 0 3 9 2 0 0 0 0 4 13 2 0 0 0 0 5 18 1 0 0 0 0 5 25 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 13 1 0 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 8 11 2 0 0 0 0 8 13 1 0 0 0 0 10 16 2 0 0 0 0 10 17 1 0 0 0 0 11 12 1 0 0 0 0 11 26 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 14 19 1 0 0 0 0 15 18 2 0 0 0 0 15 28 1 0 0 0 0 16 21 1 0 0 0 0 16 29 1 0 0 0 0 17 22 2 0 0 0 0 17 30 1 0 0 0 0 18 20 1 0 0 0 0 19 20 2 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 21 23 2 0 0 0 0 21 33 1 0 0 0 0 22 23 1 0 0 0 0 22 34 1 0 0 0 0 24 35 1 0 0 0 0 24 36 1 0 0 0 0 24 37 1 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 M END > 18527094 > 0.8 > 1 3 6 5 4 2 > 34 1 -0.11 10 0.12 11 -0.18 12 0.03 13 0.62 14 0.08 15 -0.15 16 -0.15 17 -0.15 18 0.08 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 0.11 24 0.28 25 0.28 26 0.15 27 0.37 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 4 -0.57 5 -0.36 6 -0.18 7 -0.43 8 0.03 9 0.62 > 4.4 > 9 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 5 6 7 8 9 13 rings 6 10 16 17 21 22 23 rings 6 12 14 15 18 19 20 rings > 25 > 0 > 0 > 1 > 0 > 0 > 1 > 2 > 011AB37600000001 > 99.8412 > 45.672 > 10906281 52 18336274513729482684 11049842 53 17057800699079717079 11135609 201 18410016567263977737 11640471 11 18270957943360079947 12363563 72 11672065263397048034 12390115 104 18261968426306238070 12549972 3 15433113922265022499 12788726 201 18130205139600346071 12895837 130 18272658986184812420 13103583 49 10665495293519423286 13583140 156 15430302685659721212 14251764 38 17986942154060289616 14790565 3 18334300855507808492 14848178 96 18335977627787894568 14950920 106 12757145814286204092 15064981 113 17416963933377740644 15183329 4 18187359961703745428 15842332 3 18197755749149340775 18927931 339 11023568911947294352 19319366 153 18339364046275800315 19784866 34 18335140868999475946 21033648 144 17894900858925067750 21033650 10 18057629683742828436 21315759 148 13623524650441352704 21756936 100 18340495550714056760 22122407 14 17832155926828009769 23402655 69 18343584049455481348 23559900 14 18337113462818846770 25147074 1 18339625755855764451 268830 7 18187357714839783290 283562 15 18116995692207804059 2838139 119 18270121352893875208 312425 83 17774736311193829820 34797466 226 16128081360628272736 350125 39 18189059866119044795 38570 142 18339096886266902620 4169191 19 17970907993932060404 46194498 28 15122355875419899033 469060 322 16009030652694446043 474 4 18334853879348210155 5104073 3 17895472626883905832 57724786 102 18052543162569358953 6034566 193 18042137599029787172 6328613 192 18189058745918979796 633830 44 18410577254017605238 636775 72 18196374952093712344 6371380 46 12111950054249398978 7288768 16 18041009431364109169 > 486.99 13.34 3.55 1.59 15.52 0.42 0.72 -13.5 1.99 -2.07 -1.17 -2.41 0.52 -3.32 > 1045.644 > 276 > 2 5 10 $$$$