@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443142 49 52 1 SMALL USER_CHARGES @ATOM 1 O1 6.7694 -20.1423 6.6824 O.2 1 noname -0.2593 2 C1 5.6574 -20.4213 6.1775 C.2 1 noname 0.1186 3 N1 5.5453 -21.3503 5.1885 N.3 1 noname -0.1242 4 C2 4.5552 -19.6862 6.6445 C.2 1 noname 0.0167 5 C3 6.4933 -22.2823 4.8425 C.2 1 noname 0.0022 6 N2 3.2491 -19.9082 6.4026 N.2 1 noname -0.1876 7 N3 4.6802 -18.6541 7.4866 N.3 1 noname 0.0350 8 C4 6.5113 -22.8443 3.5445 C.2 1 noname -0.0060 9 C5 7.4793 -22.7233 5.7676 C.2 1 noname -0.0206 10 C6 2.5630 -19.0071 7.1337 C.2 1 noname 0.0621 11 C7 3.4711 -18.1991 7.8117 C.2 1 noname 0.0075 12 C8 5.6152 -22.4602 2.5625 C.2 1 noname -0.0406 13 C9 7.5313 -23.7543 3.1795 C.2 1 noname -0.0060 14 C10 8.4743 -23.6313 5.4036 C.2 1 noname -0.0174 15 C11 3.2150 -17.2059 8.5967 C.1 1 noname 0.0796 16 C12 6.0532 -21.6861 1.5495 C.2 1 noname -0.0644 17 C13 4.2390 -22.9192 2.6445 C.3 1 noname -0.0270 18 C14 8.5363 -24.1323 4.0926 C.2 1 noname -0.0169 19 N4 3.0009 -16.3189 9.2958 N.1 1 noname -0.1742 20 C15 5.2281 -21.2230 0.4705 C.3 1 noname -0.0293 21 C16 3.4229 -22.6881 1.3615 C.3 1 noname -0.0437 22 C17 9.6143 -24.9573 3.7197 C.2 1 noname 0.0566 23 C18 3.7159 -21.3050 0.7555 C.3 1 noname -0.0316 24 N5 10.6083 -25.3753 4.5167 N.2 1 noname -0.1214 25 N6 9.8873 -25.4393 2.5037 N.3 1 noname 0.0544 26 C19 3.2839 -20.1739 1.7096 C.3 1 noname -0.0596 27 C20 2.9488 -21.1499 -0.5684 C.3 1 noname -0.0596 28 N7 11.4173 -26.0673 3.7827 N.2 1 noname -0.0874 29 N8 10.9883 -26.1063 2.5617 N.2 1 noname -0.1858 30 H1 4.7492 -21.3002 4.6395 H 1 noname 0.1375 31 H2 5.5262 -18.2950 7.8027 H 1 noname 0.1552 32 H3 7.4633 -22.3902 6.7297 H 1 noname 0.0639 33 H4 1.5489 -18.9360 7.1947 H 1 noname 0.0868 34 H5 7.5382 -24.1223 2.2275 H 1 noname 0.0637 35 H6 9.1653 -23.9053 6.1027 H 1 noname 0.0630 36 H7 7.0052 -21.4101 1.5185 H 1 noname 0.0579 37 H8 4.2260 -23.9912 2.8496 H 1 noname 0.0316 38 H9 3.7340 -22.4131 3.4686 H 1 noname 0.0316 39 H10 5.4900 -20.1900 0.2445 H 1 noname 0.0315 40 H11 5.4690 -21.8260 -0.4044 H 1 noname 0.0315 41 H12 2.3608 -22.7721 1.5906 H 1 noname 0.0275 42 H13 3.6749 -23.4611 0.6326 H 1 noname 0.0275 43 H14 9.3572 -25.2883 1.7067 H 1 noname 0.1791 44 H15 2.2218 -20.2698 1.9367 H 1 noname 0.0236 45 H16 3.4598 -19.2068 1.2356 H 1 noname 0.0236 46 H17 3.8518 -20.2188 2.6377 H 1 noname 0.0236 47 H18 3.1888 -20.1878 -1.0224 H 1 noname 0.0236 48 H19 1.8757 -21.1999 -0.3803 H 1 noname 0.0236 49 H20 3.2298 -21.9489 -1.2544 H 1 noname 0.0236 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 30 1 6 4 6 2 7 4 7 1 8 5 8 2 9 5 9 1 10 6 10 1 11 7 11 1 12 7 31 1 13 8 12 1 14 8 13 1 15 9 14 2 16 9 32 1 17 10 11 2 18 10 33 1 19 11 15 1 20 12 16 2 21 12 17 1 22 13 18 2 23 13 34 1 24 14 18 1 25 14 35 1 26 15 19 3 27 16 20 1 28 16 36 1 29 17 21 1 30 17 37 1 31 17 38 1 32 18 22 1 33 20 23 1 34 20 39 1 35 20 40 1 36 21 23 1 37 21 41 1 38 21 42 1 39 22 24 2 40 22 25 1 41 23 26 1 42 23 27 1 43 24 28 1 44 25 29 1 45 25 43 1 46 26 44 1 47 26 45 1 48 26 46 1 49 27 47 1 50 27 48 1 51 27 49 1 52 28 29 2 @SUBSTRUCTURE 1 noname 1