@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444520 68 71 1 SMALL USER_CHARGES @ATOM 1 O1 16.4918 -2.6473 -0.4408 O.2 1 noname -0.2940 2 C1 16.3938 -3.3852 0.5661 C.2 1 noname 0.0225 3 N1 16.4038 -2.8311 1.8221 N.3 1 noname -0.0671 4 C2 16.2787 -4.7631 0.3172 C.2 1 noname 0.0301 5 C3 16.5727 -1.4211 2.0062 C.3 1 noname 0.0064 6 C4 16.2367 -3.5851 3.0302 C.3 1 noname 0.0064 7 C5 15.0747 -5.2921 -0.1887 C.2 1 noname 0.0409 8 C6 17.3727 -5.6191 0.5602 C.2 1 noname 0.0409 9 C7 15.3466 -0.8351 2.7233 C.3 1 noname -0.0369 10 C8 14.9986 -3.0801 3.7862 C.3 1 noname -0.0369 11 C9 14.9807 -6.6700 -0.4436 C.2 1 noname 0.0845 12 C10 17.2437 -6.9910 0.2973 C.2 1 noname 0.0845 13 C11 15.1086 -1.5680 4.0563 C.3 1 noname -0.0377 14 O2 13.8226 -7.1840 -0.9586 O.3 1 noname -0.1751 15 N2 16.0626 -7.4470 -0.1886 N.2 1 noname -0.1726 16 O3 18.2936 -7.8310 0.5513 O.3 1 noname -0.1751 17 C12 13.8255 -1.0780 4.7533 C.3 1 noname -0.0379 18 C13 13.6966 -8.4990 -1.3185 C.2 1 noname 0.0092 19 C14 18.2156 -9.1799 0.3314 C.2 1 noname 0.0092 20 C15 13.9345 0.3879 5.1974 C.3 1 noname -0.0074 21 C16 13.2025 -8.7909 -2.6015 C.2 1 noname -0.0120 22 C17 14.0335 -9.5639 -0.4575 C.2 1 noname -0.0120 23 C18 17.8115 -9.7249 -0.9045 C.2 1 noname -0.0120 24 C19 18.5515 -10.0489 1.3834 C.2 1 noname -0.0120 25 N3 12.7464 0.7540 5.9684 N.3 1 noname -0.3304 26 C20 13.0875 -10.1229 -3.0354 C.2 1 noname -0.0241 27 C21 13.9295 -10.8949 -0.8925 C.2 1 noname -0.0241 28 C22 17.6975 -11.1158 -1.0664 C.2 1 noname -0.0241 29 C23 18.4445 -11.4408 1.2195 C.2 1 noname -0.0241 30 C24 13.4614 -11.1919 -2.1914 C.2 1 noname -0.0302 31 C25 18.0054 -11.9938 -0.0044 C.2 1 noname -0.0302 32 C26 13.3734 -12.5288 -2.6334 C.2 1 noname -0.0787 33 C27 17.8694 -13.3917 -0.1613 C.2 1 noname -0.0787 34 N4 12.4463 -12.9148 -3.4693 N.2 1 noname -0.2748 35 N5 14.2433 -13.4628 -2.2173 N.3 1 noname -0.1375 36 N6 17.0514 -13.9007 -1.0443 N.2 1 noname -0.2748 37 N7 18.5714 -14.2557 0.5906 N.3 1 noname -0.1375 38 H1 17.4586 -1.2471 2.6203 H 1 noname 0.0435 39 H2 16.7057 -0.8851 1.0643 H 1 noname 0.0435 40 H3 17.1186 -3.4490 3.6582 H 1 noname 0.0435 41 H4 16.1077 -4.6530 2.8552 H 1 noname 0.0435 42 H5 14.2737 -4.6860 -0.3776 H 1 noname 0.0675 43 H6 18.2526 -5.2530 0.9282 H 1 noname 0.0675 44 H7 14.4706 -0.9440 2.0813 H 1 noname 0.0282 45 H8 15.5246 0.2239 2.9083 H 1 noname 0.0282 46 H9 14.9166 -3.6130 4.7343 H 1 noname 0.0282 47 H10 14.1086 -3.2800 3.1873 H 1 noname 0.0282 48 H11 15.9595 -1.3920 4.7163 H 1 noname 0.0304 49 H12 13.6505 -1.6929 5.6374 H 1 noname 0.0282 50 H13 12.9765 -1.1880 4.0764 H 1 noname 0.0282 51 H14 14.0044 1.0380 4.3254 H 1 noname 0.0425 52 H15 14.8194 0.5190 5.8204 H 1 noname 0.0425 53 H16 12.9415 -8.0309 -3.2295 H 1 noname 0.0650 54 H17 14.3735 -9.3699 0.4854 H 1 noname 0.0650 55 H18 17.5805 -9.1078 -1.6834 H 1 noname 0.0650 56 H19 18.8565 -9.6658 2.2785 H 1 noname 0.0650 57 H20 11.9464 0.6800 5.3355 H 1 noname 0.1184 58 H21 12.8414 1.7420 6.2095 H 1 noname 0.1184 59 H22 12.7404 -10.3069 -3.9784 H 1 noname 0.0631 60 H23 14.1984 -11.6458 -0.2554 H 1 noname 0.0631 61 H24 17.3844 -11.4828 -1.9674 H 1 noname 0.0631 62 H25 18.6774 -12.0468 2.0075 H 1 noname 0.0631 63 H26 11.8163 -12.3018 -3.7863 H 1 noname 0.1888 64 H27 14.1593 -14.3737 -2.5363 H 1 noname 0.1257 65 H28 14.9643 -13.2267 -1.6093 H 1 noname 0.1257 66 H29 16.9733 -14.8276 -1.1373 H 1 noname 0.1888 67 H30 18.4603 -15.2106 0.4666 H 1 noname 0.1257 68 H31 19.1943 -13.9236 1.2557 H 1 noname 0.1257 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 8 1 8 5 9 1 9 5 38 1 10 5 39 1 11 6 10 1 12 6 40 1 13 6 41 1 14 7 11 1 15 7 42 1 16 8 12 2 17 8 43 1 18 9 13 1 19 9 44 1 20 9 45 1 21 10 13 1 22 10 46 1 23 10 47 1 24 11 14 1 25 11 15 2 26 12 16 1 27 12 15 1 28 13 17 1 29 13 48 1 30 14 18 1 31 16 19 1 32 17 20 1 33 17 49 1 34 17 50 1 35 18 21 2 36 18 22 1 37 19 23 2 38 19 24 1 39 20 25 1 40 20 51 1 41 20 52 1 42 21 26 1 43 21 53 1 44 22 27 2 45 22 54 1 46 23 28 1 47 23 55 1 48 24 29 2 49 24 56 1 50 25 57 1 51 25 58 1 52 26 30 2 53 26 59 1 54 27 30 1 55 27 60 1 56 28 31 2 57 28 61 1 58 29 31 1 59 29 62 1 60 30 32 1 61 31 33 1 62 32 34 2 63 32 35 1 64 33 36 2 65 33 37 1 66 34 63 1 67 35 64 1 68 35 65 1 69 36 66 1 70 37 67 1 71 37 68 1 @SUBSTRUCTURE 1 noname 1