@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443167 68 70 1 SMALL USER_CHARGES @ATOM 1 O1 12.6963 -4.9587 1.5035 O.2 1 noname -0.2593 2 C1 11.7492 -5.7547 1.2946 C.2 1 noname 0.1185 3 N1 10.7062 -5.8617 2.1536 N.3 1 noname -0.1265 4 C2 11.7942 -6.5646 0.1586 C.2 1 noname 0.0167 5 C3 10.6521 -5.1906 3.3267 C.2 1 noname -0.0125 6 N2 10.8621 -7.4676 -0.2033 N.2 1 noname -0.1876 7 N3 12.7971 -6.5666 -0.7323 N.3 1 noname 0.0350 8 C4 9.8090 -4.0726 3.5028 C.2 1 noname -0.0153 9 C5 11.4761 -5.6216 4.3848 C.2 1 noname -0.0299 10 C6 11.2971 -8.0316 -1.3412 C.2 1 noname 0.0621 11 C7 12.5171 -7.4645 -1.6812 C.2 1 noname 0.0075 12 C8 8.9750 -3.6235 2.4918 C.2 1 noname -0.0417 13 C9 9.8370 -3.3855 4.7348 C.2 1 noname -0.0346 14 C10 11.5030 -4.9205 5.5979 C.2 1 noname -0.0463 15 C11 13.2500 -7.7385 -2.7132 C.1 1 noname 0.0796 16 C12 9.4499 -2.7815 1.5588 C.2 1 noname -0.0645 17 C13 7.5939 -4.0695 2.4989 C.3 1 noname -0.0270 18 C14 10.6950 -3.7795 5.7889 C.2 1 noname -0.0432 19 N4 13.9030 -7.9775 -3.6242 N.1 1 noname -0.1742 20 C15 8.6479 -2.2114 0.4989 C.3 1 noname -0.0293 21 C16 6.8008 -3.7074 1.2279 C.3 1 noname -0.0437 22 C17 10.7309 -2.9764 7.0500 C.3 1 noname 0.0379 23 C18 7.1278 -2.2813 0.7579 C.3 1 noname -0.0316 24 N5 10.9219 -1.5394 6.7320 N.3 1 noname -0.3065 25 C19 9.3779 -3.1314 7.7780 C.3 1 noname -0.0429 26 C20 11.8049 -3.3984 8.0831 C.3 1 noname -0.0429 27 C21 6.7028 -1.2383 1.8119 C.3 1 noname -0.0596 28 C22 6.3637 -1.9913 -0.5480 C.3 1 noname -0.0596 29 C23 12.2708 -1.2003 6.2331 C.3 1 noname 0.0090 30 C24 12.2488 0.0797 5.3851 C.3 1 noname 0.0152 31 N6 11.5407 -0.1332 4.1701 N.3 1 noname -0.0806 32 C25 11.4417 0.8118 3.2101 C.2 1 noname 0.0359 33 O2 11.9687 1.9368 3.3592 O.2 1 noname -0.2979 34 C26 10.7246 0.5128 1.9712 C.3 1 noname 0.0095 35 H1 9.9821 -6.4677 1.9277 H 1 noname 0.1375 36 H2 13.5911 -6.0105 -0.6882 H 1 noname 0.1552 37 H3 12.0770 -6.4375 4.2628 H 1 noname 0.0639 38 H4 10.8050 -8.7575 -1.8652 H 1 noname 0.0868 39 H5 9.2360 -2.5704 4.8619 H 1 noname 0.0633 40 H6 12.1260 -5.2445 6.3369 H 1 noname 0.0626 41 H7 10.4089 -2.5234 1.5799 H 1 noname 0.0579 42 H8 7.5628 -5.1555 2.6009 H 1 noname 0.0316 43 H9 7.0868 -3.6294 3.3589 H 1 noname 0.0316 44 H10 8.9289 -1.1653 0.3659 H 1 noname 0.0315 45 H11 8.8828 -2.7454 -0.4230 H 1 noname 0.0315 46 H12 5.7328 -3.7964 1.4320 H 1 noname 0.0275 47 H13 7.0648 -4.4104 0.4369 H 1 noname 0.0275 48 H14 10.2568 -1.3053 5.9941 H 1 noname 0.1231 49 H15 9.3818 -2.5383 8.6941 H 1 noname 0.0252 50 H16 9.2168 -4.1783 8.0421 H 1 noname 0.0252 51 H17 8.5528 -2.7943 7.1501 H 1 noname 0.0252 52 H18 11.5938 -4.3983 8.4681 H 1 noname 0.0252 53 H19 11.7968 -2.6963 8.9181 H 1 noname 0.0252 54 H20 12.7998 -3.3913 7.6361 H 1 noname 0.0252 55 H21 5.6377 -1.3392 2.0230 H 1 noname 0.0236 56 H22 6.8957 -0.2322 1.4350 H 1 noname 0.0236 57 H23 7.2637 -1.3793 2.7360 H 1 noname 0.0236 58 H24 6.6097 -0.9922 -0.9109 H 1 noname 0.0236 59 H25 5.2887 -2.0502 -0.3700 H 1 noname 0.0236 60 H26 6.6357 -2.7232 -1.3100 H 1 noname 0.0236 61 H27 12.9288 -1.0392 7.0891 H 1 noname 0.0441 62 H28 12.6798 -2.0073 5.6251 H 1 noname 0.0441 63 H29 11.7858 0.8877 5.9532 H 1 noname 0.0446 64 H30 13.2798 0.3557 5.1551 H 1 noname 0.0446 65 H31 11.1307 -0.9972 4.0122 H 1 noname 0.1310 66 H32 10.7426 1.3789 1.3082 H 1 noname 0.0324 67 H33 11.2036 -0.3271 1.4692 H 1 noname 0.0324 68 H34 9.6895 0.2588 2.2003 H 1 noname 0.0324 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 35 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 36 1 13 8 12 1 14 8 13 1 15 9 14 2 16 9 37 1 17 10 11 2 18 10 38 1 19 11 15 1 20 12 16 2 21 12 17 1 22 13 18 2 23 13 39 1 24 14 18 1 25 14 40 1 26 15 19 3 27 16 20 1 28 16 41 1 29 17 21 1 30 17 42 1 31 17 43 1 32 18 22 1 33 20 23 1 34 20 44 1 35 20 45 1 36 21 23 1 37 21 46 1 38 21 47 1 39 22 24 1 40 22 25 1 41 22 26 1 42 23 27 1 43 23 28 1 44 24 29 1 45 24 48 1 46 25 49 1 47 25 50 1 48 25 51 1 49 26 52 1 50 26 53 1 51 26 54 1 52 27 55 1 53 27 56 1 54 27 57 1 55 28 58 1 56 28 59 1 57 28 60 1 58 29 30 1 59 29 61 1 60 29 62 1 61 30 31 1 62 30 63 1 63 30 64 1 64 31 32 1 65 31 65 1 66 32 33 2 67 32 34 1 68 34 66 1 69 34 67 1 70 34 68 1 @SUBSTRUCTURE 1 noname 1