@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50447169 52 55 1 SMALL USER_CHARGES @ATOM 1 Cl1 8.5477 -13.7548 5.3593 Cl 1 noname -0.0845 2 C1 9.3937 -14.1438 3.9472 C.2 1 noname -0.0122 3 C2 8.9296 -15.1678 3.1032 C.2 1 noname -0.0242 4 C3 10.5657 -13.4417 3.6103 C.2 1 noname -0.0242 5 C4 9.6346 -15.4878 1.9302 C.2 1 noname -0.0405 6 C5 11.2667 -13.7657 2.4362 C.2 1 noname -0.0405 7 C6 10.8146 -14.7967 1.5832 C.2 1 noname -0.0414 8 C7 11.5336 -15.1457 0.3292 C.3 1 noname 0.0579 9 N1 11.8096 -13.9586 -0.5097 N.3 1 noname -0.3034 10 C8 12.8017 -15.8697 0.6033 C.2 1 noname -0.0428 11 C9 10.6125 -13.3735 -1.1407 C.3 1 noname 0.0077 12 C10 12.8796 -17.2598 0.3823 C.2 1 noname -0.0462 13 C11 13.9527 -15.2036 1.0723 C.2 1 noname -0.0462 14 C12 10.9615 -11.9394 -1.5727 C.3 1 noname -0.0377 15 C13 10.1854 -14.1945 -2.3717 C.3 1 noname -0.0377 16 C14 14.0676 -17.9648 0.6353 C.2 1 noname -0.0433 17 C15 15.1407 -15.9086 1.3254 C.2 1 noname -0.0433 18 C16 9.7613 -11.2753 -2.2657 C.3 1 noname -0.0518 19 C17 8.9893 -13.5345 -3.0747 C.3 1 noname -0.0518 20 C18 15.2247 -17.3057 1.1144 C.2 1 noname -0.0396 21 C19 9.3343 -12.0963 -3.4907 C.3 1 noname -0.0532 22 C20 16.4307 -18.0227 1.3755 C.2 1 noname -0.0209 23 C21 17.2877 -17.6516 2.4396 C.2 1 noname -0.0139 24 C22 16.8097 -19.1297 0.5784 C.2 1 noname -0.0139 25 C23 18.4677 -18.3726 2.6776 C.2 1 noname 0.0010 26 C24 18.0007 -19.8207 0.8535 C.2 1 noname 0.0010 27 N2 18.7847 -19.4246 1.8846 N.2 1 noname -0.2543 28 H1 8.0785 -15.6848 3.3333 H 1 noname 0.0638 29 H2 10.9137 -12.6936 4.2114 H 1 noname 0.0638 30 H3 9.2845 -16.2328 1.3272 H 1 noname 0.0626 31 H4 12.1077 -13.2396 2.2013 H 1 noname 0.0626 32 H5 10.8985 -15.8117 -0.2587 H 1 noname 0.0567 33 H6 12.2026 -13.2485 0.1093 H 1 noname 0.1234 34 H7 9.7874 -13.3275 -0.4276 H 1 noname 0.0465 35 H8 12.0625 -17.7678 0.0423 H 1 noname 0.0626 36 H9 13.9336 -14.1945 1.2224 H 1 noname 0.0626 37 H10 11.8085 -11.9604 -2.2607 H 1 noname 0.0282 38 H11 11.2334 -11.3533 -0.6946 H 1 noname 0.0282 39 H12 11.0214 -14.2645 -3.0687 H 1 noname 0.0282 40 H13 9.8953 -15.1996 -2.0667 H 1 noname 0.0282 41 H14 14.0746 -18.9728 0.4754 H 1 noname 0.0629 42 H15 15.9537 -15.3855 1.6555 H 1 noname 0.0629 43 H16 8.9282 -11.2083 -1.5646 H 1 noname 0.0267 44 H17 10.0393 -10.2702 -2.5836 H 1 noname 0.0267 45 H18 8.1341 -13.5204 -2.3977 H 1 noname 0.0267 46 H19 8.7302 -14.1124 -3.9627 H 1 noname 0.0267 47 H20 10.1473 -12.1143 -4.2177 H 1 noname 0.0266 48 H21 8.4592 -11.6333 -3.9476 H 1 noname 0.0266 49 H22 17.0557 -16.8685 3.0526 H 1 noname 0.0645 50 H23 16.2346 -19.4336 -0.2085 H 1 noname 0.0645 51 H24 19.0837 -18.1086 3.4467 H 1 noname 0.0839 52 H25 18.2767 -20.6167 0.2785 H 1 noname 0.0839 @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 5 30 1 10 6 7 1 11 6 31 1 12 7 8 1 13 8 9 1 14 8 10 1 15 8 32 1 16 9 11 1 17 9 33 1 18 10 12 2 19 10 13 1 20 11 14 1 21 11 15 1 22 11 34 1 23 12 16 1 24 12 35 1 25 13 17 2 26 13 36 1 27 14 18 1 28 14 37 1 29 14 38 1 30 15 19 1 31 15 39 1 32 15 40 1 33 16 20 2 34 16 41 1 35 17 20 1 36 17 42 1 37 18 21 1 38 18 43 1 39 18 44 1 40 19 21 1 41 19 45 1 42 19 46 1 43 20 22 1 44 21 47 1 45 21 48 1 46 22 23 2 47 22 24 1 48 23 25 1 49 23 49 1 50 24 26 2 51 24 50 1 52 25 27 2 53 25 51 1 54 26 27 1 55 26 52 1 @SUBSTRUCTURE 1 noname 1