@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50440139 51 54 1 SMALL USER_CHARGES @ATOM 1 S1 11.1376 -5.2511 -0.9612 S.2 1 noname -0.1033 2 C1 12.1345 -4.0111 -1.6431 C.2 1 noname 0.0249 3 N1 11.8415 -3.4471 -2.8421 N.3 1 noname -0.1705 4 N2 13.1954 -3.6301 -0.8921 N.3 1 noname 0.0534 5 C2 10.7875 -3.7640 -3.6310 C.2 1 noname -0.0346 6 C3 14.1114 -2.6721 -1.1951 C.2 1 noname 0.0628 7 C4 10.0475 -2.7090 -4.1959 C.2 1 noname -0.0283 8 C5 10.4435 -5.0929 -3.9559 C.2 1 noname -0.0283 9 O1 14.0423 -2.0501 -2.2780 O.2 1 noname -0.2863 10 C6 15.1673 -2.4071 -0.2951 C.2 1 noname 0.0559 11 C7 8.9625 -2.9749 -5.0478 C.2 1 noname -0.0235 12 C8 9.3575 -5.3578 -4.8078 C.2 1 noname -0.0235 13 C9 16.2042 -1.4701 -0.3570 C.2 1 noname 0.0650 14 C10 15.4232 -3.1230 0.8698 C.2 1 noname -0.0148 15 C11 8.6055 -4.2988 -5.3598 C.2 1 noname -0.0026 16 N3 17.0041 -1.6930 0.7009 N.2 1 noname -0.2861 17 C12 16.4651 -0.4331 -1.2840 C.2 1 noname -0.0275 18 N4 16.5551 -2.6640 1.4388 N.3 1 noname 0.0099 19 O2 7.5395 -4.4758 -6.1947 O.3 1 noname -0.2781 20 C13 17.7990 -0.1571 -1.6559 C.2 1 noname -0.0283 21 C14 15.4381 0.3878 -1.8029 C.2 1 noname -0.0283 22 C15 17.1671 -3.1069 2.5868 C.2 1 noname -0.0150 23 C16 7.0715 -5.7707 -6.5786 C.3 1 noname 0.0423 24 C17 18.0960 0.8849 -2.5528 C.2 1 noname -0.0516 25 C18 15.7331 1.4278 -2.7008 C.2 1 noname -0.0516 26 C19 18.3629 -2.4909 3.0268 C.2 1 noname -0.0456 27 C20 16.6470 -4.1688 3.3638 C.2 1 noname -0.0456 28 C21 17.0620 1.6749 -3.0787 C.2 1 noname -0.0464 29 C22 19.0129 -2.9158 4.1978 C.2 1 noname -0.0592 30 C23 17.2939 -4.5968 4.5358 C.2 1 noname -0.0592 31 C24 18.4779 -3.9697 4.9538 C.2 1 noname -0.0806 32 H1 12.4055 -2.7151 -3.1370 H 1 noname 0.1360 33 H2 13.3064 -4.0910 -0.0471 H 1 noname 0.1393 34 H3 10.2955 -1.7410 -3.9849 H 1 noname 0.0640 35 H4 10.9844 -5.8708 -3.5789 H 1 noname 0.0640 36 H5 8.4315 -2.2000 -5.4448 H 1 noname 0.0650 37 H6 9.1205 -6.3257 -5.0268 H 1 noname 0.0650 38 H7 14.8532 -3.8949 1.2178 H 1 noname 0.0822 39 H8 18.5660 -0.7190 -1.2809 H 1 noname 0.0629 40 H9 14.4671 0.2429 -1.5219 H 1 noname 0.0629 41 H10 6.2135 -5.6527 -7.2416 H 1 noname 0.0535 42 H11 7.8544 -6.3146 -7.1086 H 1 noname 0.0535 43 H12 6.7605 -6.3376 -5.6996 H 1 noname 0.0535 44 H13 19.0639 1.0669 -2.8188 H 1 noname 0.0622 45 H14 14.9811 2.0088 -3.0728 H 1 noname 0.0622 46 H15 18.7679 -1.7229 2.4919 H 1 noname 0.0643 47 H16 15.7880 -4.6418 3.0848 H 1 noname 0.0643 48 H17 17.2769 2.4309 -3.7296 H 1 noname 0.0622 49 H18 19.8738 -2.4578 4.4978 H 1 noname 0.0623 50 H19 16.9029 -5.3637 5.0838 H 1 noname 0.0623 51 H20 18.9488 -4.2797 5.8048 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 32 1 6 4 6 1 7 4 33 1 8 5 7 2 9 5 8 1 10 6 9 2 11 6 10 1 12 7 11 1 13 7 34 1 14 8 12 2 15 8 35 1 16 10 13 1 17 10 14 2 18 11 15 2 19 11 36 1 20 12 15 1 21 12 37 1 22 13 16 2 23 13 17 1 24 14 18 1 25 14 38 1 26 15 19 1 27 16 18 1 28 17 20 2 29 17 21 1 30 18 22 1 31 19 23 1 32 20 24 1 33 20 39 1 34 21 25 2 35 21 40 1 36 22 26 2 37 22 27 1 38 23 41 1 39 23 42 1 40 23 43 1 41 24 28 2 42 24 44 1 43 25 28 1 44 25 45 1 45 26 29 1 46 26 46 1 47 27 30 2 48 27 47 1 49 28 48 1 50 29 31 2 51 29 49 1 52 30 31 1 53 30 50 1 54 31 51 1 @SUBSTRUCTURE 1 noname 1