@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443389 47 47 1 SMALL USER_CHARGES @ATOM 1 O1 8.3915 -10.9549 1.4560 O.3 1 noname -0.3872 2 C1 9.3385 -11.1658 0.4160 C.3 1 noname 0.0900 3 C2 10.6124 -10.6678 0.8721 C.2 1 noname -0.0532 4 C3 9.4314 -12.6687 0.0791 C.3 1 noname 0.0598 5 C4 11.2583 -9.6867 0.2291 C.2 1 noname -0.0496 6 N1 10.3924 -12.8507 -1.0247 N.3 1 noname -0.3123 7 C5 8.0474 -13.2116 -0.3227 C.3 1 noname 0.0614 8 C6 12.4792 -9.1707 0.6232 C.2 1 noname -0.0526 9 C7 10.8473 -14.2405 -1.1536 C.3 1 noname -0.0159 10 O2 7.5914 -12.5716 -1.5076 O.3 1 noname -0.3945 11 C8 13.4561 -9.9547 1.2762 C.2 1 noname -0.0528 12 C9 12.7732 -7.8197 0.3443 C.2 1 noname -0.0528 13 C10 14.6901 -9.3966 1.6503 C.2 1 noname -0.0620 14 C11 14.0081 -7.2617 0.7183 C.2 1 noname -0.0620 15 C12 14.9780 -8.0456 1.3723 C.2 1 noname -0.0581 16 C13 16.2750 -7.4646 1.7703 C.3 1 noname 0.0051 17 C14 17.4519 -8.1096 1.0144 C.3 1 noname -0.0492 18 C15 18.7738 -7.4486 1.4294 C.3 1 noname -0.0532 19 C16 19.9527 -8.0995 0.6905 C.3 1 noname -0.0561 20 C17 21.2736 -7.4335 1.0965 C.3 1 noname -0.0654 21 H1 7.4755 -11.2088 1.2220 H 1 noname 0.2109 22 H2 9.0044 -10.6228 -0.4698 H 1 noname 0.0663 23 H3 11.0033 -11.0737 1.6891 H 1 noname 0.0603 24 H4 9.7774 -13.2046 0.9651 H 1 noname 0.0519 25 H5 10.8223 -9.2947 -0.5707 H 1 noname 0.0626 26 H6 9.8983 -12.6036 -1.8866 H 1 noname 0.1223 27 H7 8.1074 -14.2855 -0.4967 H 1 noname 0.0581 28 H8 7.3334 -13.0326 0.4802 H 1 noname 0.0581 29 H9 11.5912 -14.2955 -1.9486 H 1 noname 0.0391 30 H10 11.3022 -14.5725 -0.2196 H 1 noname 0.0391 31 H11 10.0143 -14.8955 -1.4066 H 1 noname 0.0391 32 H12 6.7134 -12.8756 -1.8196 H 1 noname 0.2100 33 H13 13.2791 -10.9396 1.4783 H 1 noname 0.0629 34 H14 12.0862 -7.2317 -0.1306 H 1 noname 0.0629 35 H15 15.3810 -9.9775 2.1253 H 1 noname 0.0625 36 H16 14.1990 -6.2807 0.5114 H 1 noname 0.0625 37 H17 16.4159 -7.6096 2.8434 H 1 noname 0.0316 38 H18 16.2869 -6.3916 1.5684 H 1 noname 0.0316 39 H19 17.3098 -7.9805 -0.0604 H 1 noname 0.0270 40 H20 17.5018 -9.1755 1.2434 H 1 noname 0.0270 41 H21 18.9147 -7.5665 2.5044 H 1 noname 0.0266 42 H22 18.7377 -6.3855 1.1864 H 1 noname 0.0266 43 H23 19.9966 -9.1604 0.9385 H 1 noname 0.0264 44 H24 19.8137 -7.9884 -0.3853 H 1 noname 0.0264 45 H25 22.0975 -7.9074 0.5636 H 1 noname 0.0230 46 H26 21.2446 -6.3735 0.8426 H 1 noname 0.0230 47 H27 21.4275 -7.5454 2.1695 H 1 noname 0.0230 @BOND 1 1 2 1 2 1 21 1 3 2 3 1 4 2 4 1 5 2 22 1 6 3 5 2 7 3 23 1 8 4 6 1 9 4 7 1 10 4 24 1 11 5 8 1 12 5 25 1 13 6 9 1 14 6 26 1 15 7 10 1 16 7 27 1 17 7 28 1 18 8 11 2 19 8 12 1 20 9 29 1 21 9 30 1 22 9 31 1 23 10 32 1 24 11 13 1 25 11 33 1 26 12 14 2 27 12 34 1 28 13 15 2 29 13 35 1 30 14 15 1 31 14 36 1 32 15 16 1 33 16 17 1 34 16 37 1 35 16 38 1 36 17 18 1 37 17 39 1 38 17 40 1 39 18 19 1 40 18 41 1 41 18 42 1 42 19 20 1 43 19 43 1 44 19 44 1 45 20 45 1 46 20 46 1 47 20 47 1 @SUBSTRUCTURE 1 noname 1