@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446995 44 47 1 SMALL USER_CHARGES @ATOM 1 F1 7.5395 -2.4221 1.1240 F 1 noname -0.1490 2 C1 8.8394 -2.4950 1.1861 C.2 1 noname 0.0914 3 C2 9.4814 -3.1850 2.2241 C.2 1 noname 0.0702 4 C3 9.6514 -1.8880 0.2181 C.2 1 noname 0.0702 5 N1 10.8353 -3.2459 2.2651 N.2 1 noname -0.1930 6 N2 11.0003 -1.9809 0.3081 N.2 1 noname -0.1930 7 C4 11.6052 -2.6519 1.3202 C.2 1 noname 0.0640 8 C5 13.0732 -2.7379 1.3922 C.3 1 noname 0.0715 9 N3 13.5531 -3.3798 0.2153 N.3 1 noname -0.0635 10 C6 13.6831 -1.3308 1.5533 C.3 1 noname -0.0420 11 C7 14.8181 -3.8188 0.0623 C.2 1 noname 0.0796 12 N4 15.7420 -3.6787 1.0383 N.2 1 noname -0.2466 13 N5 15.1740 -4.4247 -1.0915 N.2 1 noname -0.2571 14 C8 17.0220 -4.1137 0.9194 C.2 1 noname 0.0413 15 C9 16.4300 -4.8886 -1.2895 C.2 1 noname 0.0500 16 N6 17.9119 -3.9396 1.9334 N.3 1 noname 0.0377 17 C10 17.4149 -4.7486 -0.2784 C.2 1 noname -0.0507 18 C11 16.7519 -5.5126 -2.5084 C.2 1 noname -0.0077 19 C12 17.6589 -3.3416 3.1224 C.2 1 noname 0.0348 20 C13 18.7178 -5.2426 -0.5114 C.2 1 noname -0.0258 21 C14 18.0509 -5.9995 -2.7284 C.2 1 noname -0.0332 22 N7 16.5038 -2.8076 3.5575 N.2 1 noname -0.2137 23 C15 18.6058 -3.1775 4.1244 C.2 1 noname -0.1115 24 C16 19.0318 -5.8645 -1.7323 C.2 1 noname -0.0521 25 C17 16.7348 -2.3285 4.7905 C.2 1 noname -0.0438 26 N8 18.0118 -2.5475 5.1455 N.3 1 noname -0.0744 27 C18 18.6097 -2.1725 6.3775 C.3 1 noname -0.0673 28 H1 8.9333 -3.6439 2.9531 H 1 noname 0.0872 29 H2 9.2304 -1.3739 -0.5568 H 1 noname 0.0872 30 H3 13.3432 -3.3368 2.2662 H 1 noname 0.0550 31 H4 12.9291 -3.5318 -0.5116 H 1 noname 0.1320 32 H5 13.4771 -0.7278 0.6683 H 1 noname 0.0251 33 H6 14.7621 -1.4058 1.6883 H 1 noname 0.0251 34 H7 13.2581 -0.8398 2.4303 H 1 noname 0.0251 35 H8 18.8109 -4.2706 1.7944 H 1 noname 0.1373 36 H9 16.0429 -5.6125 -3.2354 H 1 noname 0.0645 37 H10 19.4438 -5.1545 0.2005 H 1 noname 0.0630 38 H11 18.2828 -6.4525 -3.6133 H 1 noname 0.0623 39 H12 19.5788 -3.4815 4.0875 H 1 noname 0.0825 40 H13 19.9748 -6.2195 -1.8943 H 1 noname 0.0622 41 H14 16.0377 -1.8645 5.3726 H 1 noname 0.1015 42 H15 18.0857 -2.6574 7.2026 H 1 noname 0.0436 43 H16 18.5457 -1.0895 6.5005 H 1 noname 0.0436 44 H17 19.6597 -2.4684 6.4065 H 1 noname 0.0436 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 28 1 6 4 6 2 7 4 29 1 8 5 7 2 9 6 7 1 10 7 8 1 11 8 9 1 12 8 10 1 13 8 30 1 14 9 11 1 15 9 31 1 16 10 32 1 17 10 33 1 18 10 34 1 19 11 12 1 20 11 13 2 21 12 14 2 22 13 15 1 23 14 16 1 24 14 17 1 25 15 18 2 26 15 17 1 27 16 19 1 28 16 35 1 29 17 20 2 30 18 21 1 31 18 36 1 32 19 22 1 33 19 23 2 34 20 24 1 35 20 37 1 36 21 24 2 37 21 38 1 38 22 25 2 39 23 26 1 40 23 39 1 41 24 40 1 42 25 26 1 43 25 41 1 44 26 27 1 45 27 42 1 46 27 43 1 47 27 44 1 @SUBSTRUCTURE 1 noname 1