@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446272 54 58 1 SMALL USER_CHARGES @ATOM 1 F1 4.0036 1.2173 4.8755 F 1 noname -0.1587 2 C1 4.5775 1.7683 3.8405 C.2 1 noname 0.0471 3 C2 5.7525 1.2193 3.2886 C.2 1 noname 0.0381 4 C3 4.0105 2.9273 3.2846 C.2 1 noname 0.0076 5 N1 6.2724 0.0964 3.8526 N.3 1 noname -0.1118 6 C4 6.3234 1.8244 2.1486 C.2 1 noname 0.0130 7 C5 4.6025 3.5313 2.1646 C.2 1 noname -0.0128 8 C6 7.5883 -0.1435 4.1046 C.2 1 noname 0.1217 9 C7 5.7614 2.9854 1.5707 C.2 1 noname -0.0068 10 O1 8.4773 0.6875 3.8167 O.2 1 noname -0.2542 11 N2 8.0003 -1.2774 4.7217 N.3 1 noname -0.1255 12 C8 6.3404 3.6344 0.3647 C.3 1 noname 0.4161 13 C9 7.1913 -2.2903 5.1117 C.2 1 noname -0.0158 14 F2 7.4663 3.0135 -0.1231 F 1 noname -0.1661 15 F3 5.4163 3.6434 -0.6531 F 1 noname -0.1661 16 F4 6.6883 4.9335 0.6478 F 1 noname -0.1661 17 C10 6.3733 -2.9763 4.1908 C.2 1 noname -0.0166 18 C11 7.2002 -2.6913 6.4587 C.2 1 noname -0.0298 19 C12 5.5293 -4.0332 4.6008 C.2 1 noname -0.0309 20 C13 6.3812 -3.7472 6.8848 C.2 1 noname -0.0483 21 C14 4.7032 -4.7242 3.6729 C.2 1 noname -0.0148 22 C15 5.5532 -4.4102 5.9638 C.2 1 noname -0.0424 23 C16 4.0912 -4.2601 2.5029 C.2 1 noname -0.0019 24 C17 4.3402 -6.0741 3.7519 C.2 1 noname -0.1059 25 C18 3.4171 -5.3330 1.9270 C.2 1 noname 0.0615 26 C19 4.0252 -3.0021 1.8770 C.2 1 noname -0.0170 27 N3 3.5811 -6.4130 2.6969 N.3 1 noname -0.0435 28 N4 2.7281 -5.2000 0.7720 N.2 1 noname -0.2514 29 C20 3.3121 -2.8501 0.6600 C.2 1 noname -0.0365 30 C21 2.6691 -4.0010 0.1351 C.2 1 noname 0.0062 31 C22 3.2391 -1.5910 -0.0078 C.2 1 noname -0.0398 32 C23 3.1751 -0.3770 0.7181 C.2 1 noname -0.0463 33 C24 3.2261 -1.5150 -1.4228 C.2 1 noname -0.0463 34 C25 3.0900 0.8599 0.0581 C.2 1 noname -0.0570 35 C26 3.1490 -0.2780 -2.0847 C.2 1 noname -0.0570 36 C27 3.0800 0.9109 -1.3437 C.2 1 noname -0.0597 37 H1 3.1655 3.3303 3.6906 H 1 noname 0.0654 38 H2 5.6384 -0.5644 4.1696 H 1 noname 0.1386 39 H3 7.1584 1.4094 1.7347 H 1 noname 0.0646 40 H4 4.1774 4.3714 1.7687 H 1 noname 0.0629 41 H5 8.9442 -1.3464 4.9337 H 1 noname 0.1385 42 H6 6.4182 -2.7063 3.2079 H 1 noname 0.0645 43 H7 7.7992 -2.2123 7.1328 H 1 noname 0.0639 44 H8 6.3852 -4.0322 7.8638 H 1 noname 0.0623 45 H9 4.9612 -5.1711 6.3009 H 1 noname 0.0629 46 H10 4.6231 -6.7211 4.4889 H 1 noname 0.0796 47 H11 4.4951 -2.2011 2.2990 H 1 noname 0.0637 48 H12 3.2131 -7.2930 2.5210 H 1 noname 0.1537 49 H13 2.1321 -3.9429 -0.7317 H 1 noname 0.0846 50 H14 3.1730 -0.3830 1.7391 H 1 noname 0.0629 51 H15 3.2830 -2.3639 -1.9877 H 1 noname 0.0629 52 H16 3.0330 1.7229 0.5972 H 1 noname 0.0622 53 H17 3.1430 -0.2439 -3.1046 H 1 noname 0.0622 54 H18 3.0219 1.8109 -1.8226 H 1 noname 0.0622 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 37 1 8 5 8 1 9 5 38 1 10 6 9 2 11 6 39 1 12 7 9 1 13 7 40 1 14 8 10 2 15 8 11 1 16 9 12 1 17 11 13 1 18 11 41 1 19 12 14 1 20 12 15 1 21 12 16 1 22 13 17 2 23 13 18 1 24 17 19 1 25 17 42 1 26 18 20 2 27 18 43 1 28 19 21 1 29 19 22 2 30 20 22 1 31 20 44 1 32 21 23 1 33 21 24 2 34 22 45 1 35 23 25 2 36 23 26 1 37 24 27 1 38 24 46 1 39 25 28 1 40 25 27 1 41 26 29 2 42 26 47 1 43 27 48 1 44 28 30 2 45 29 31 1 46 29 30 1 47 30 49 1 48 31 32 2 49 31 33 1 50 32 34 1 51 32 50 1 52 33 35 2 53 33 51 1 54 34 36 2 55 34 52 1 56 35 36 1 57 35 53 1 58 36 54 1 @SUBSTRUCTURE 1 noname 1