@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3210 64 67 1 SMALL USER_CHARGES @ATOM 1 O1 9.3768 -6.1274 2.2728 O.2 1 noname -0.2572 2 C1 8.3998 -5.4664 2.6019 C.2 1 noname 0.0954 3 O2 7.2098 -5.7393 2.0589 O.3 1 noname -0.2034 4 C2 8.5248 -4.4194 3.4989 C.2 1 noname 0.0304 5 C3 7.0848 -6.6553 0.9650 C.3 1 noname 0.0846 6 C4 9.7017 -4.2413 4.2569 C.2 1 noname 0.0199 7 C5 7.4737 -3.4914 3.6679 C.2 1 noname 0.0199 8 C6 5.5937 -7.0442 0.8220 C.3 1 noname 0.0537 9 C7 7.6787 -6.0772 -0.3389 C.3 1 noname -0.0233 10 C8 9.8306 -3.1673 5.1549 C.2 1 noname 0.0629 11 C9 7.5957 -2.4143 4.5629 C.2 1 noname 0.0629 12 N1 5.4397 -8.2881 0.1431 N.3 1 noname -0.0733 13 C10 4.7547 -5.9972 0.0651 C.3 1 noname 0.0136 14 C11 7.5216 -4.5502 -0.4738 C.3 1 noname -0.0381 15 O3 10.9745 -3.0413 5.8659 O.3 1 noname -0.2752 16 C12 8.7776 -2.2423 5.3140 C.2 1 noname 0.0540 17 O4 6.5666 -1.5433 4.6839 O.3 1 noname -0.2752 18 C13 5.7736 -9.4900 0.6731 C.2 1 noname 0.0096 19 N2 5.1536 -4.6142 0.3701 N.3 1 noname -0.3150 20 C14 6.0726 -4.0682 -0.6418 C.3 1 noname -0.0046 21 C15 8.9115 -1.1753 6.1800 C.2 1 noname 0.1185 22 O5 6.2335 -9.5210 1.8381 O.2 1 noname -0.2963 23 C16 5.5975 -10.6879 -0.0587 C.2 1 noname -0.0244 24 O6 9.8095 -0.3683 5.9780 O.2 1 noname -0.2795 25 C17 8.0935 -1.0173 7.2850 C.2 1 noname 0.0872 26 C18 5.3805 -10.6669 -1.4556 C.2 1 noname -0.0079 27 C19 5.6405 -11.9408 0.5952 C.2 1 noname -0.0079 28 N3 7.8825 -2.1012 8.0810 N.2 1 noname -0.2033 29 C20 7.4875 0.2176 7.6320 C.2 1 noname 0.0642 30 C21 5.2085 -11.8618 -2.1756 C.2 1 noname -0.0175 31 C22 5.4695 -13.1357 -0.1246 C.2 1 noname -0.0175 32 C23 7.1274 -2.0762 9.2050 C.2 1 noname 0.0275 33 C24 7.6144 1.3526 6.8591 C.2 1 noname 0.1015 34 C25 6.7044 0.2647 8.8060 C.2 1 noname 0.0223 35 C26 5.2534 -13.0967 -1.5116 C.2 1 noname 0.0141 36 C27 6.5194 -0.8771 9.5981 C.2 1 noname 0.0026 37 O7 7.7324 2.4577 7.3661 O.2 1 noname -0.2564 38 O8 7.5494 1.2917 5.5422 O.3 1 noname -0.2169 39 O9 5.0894 -14.2416 -2.2105 O.3 1 noname -0.2838 40 H1 7.6417 -7.5592 1.2170 H 1 noname 0.0627 41 H2 10.4776 -4.8982 4.1549 H 1 noname 0.0658 42 H3 6.6117 -3.5923 3.1310 H 1 noname 0.0658 43 H4 5.1717 -7.1392 1.8250 H 1 noname 0.0510 44 H5 8.7476 -6.2972 -0.3428 H 1 noname 0.0294 45 H6 7.2296 -6.5712 -1.2018 H 1 noname 0.0294 46 H7 5.0446 -8.2750 -0.7418 H 1 noname 0.1318 47 H8 4.8096 -6.1801 -1.0098 H 1 noname 0.0445 48 H9 3.7147 -6.1211 0.3691 H 1 noname 0.0445 49 H10 8.0846 -4.2272 -1.3498 H 1 noname 0.0280 50 H11 7.9545 -4.0602 0.3971 H 1 noname 0.0280 51 H12 11.6485 -3.7292 5.6860 H 1 noname 0.2182 52 H13 5.7886 -1.7443 4.1240 H 1 noname 0.2182 53 H14 5.6416 -4.6191 1.2691 H 1 noname 0.1222 54 H15 5.7196 -4.3131 -1.6447 H 1 noname 0.0427 55 H16 6.0706 -2.9822 -0.5427 H 1 noname 0.0427 56 H17 5.3505 -9.7818 -1.9636 H 1 noname 0.0631 57 H18 5.7965 -11.9918 1.6032 H 1 noname 0.0631 58 H19 5.0534 -11.8308 -3.1845 H 1 noname 0.0650 59 H20 5.5024 -14.0317 0.3633 H 1 noname 0.0650 60 H21 7.0064 -2.9231 9.7611 H 1 noname 0.0839 61 H22 6.2554 1.1377 9.0851 H 1 noname 0.0632 62 H23 5.9494 -0.8371 10.4431 H 1 noname 0.0639 63 H24 7.6573 2.1597 5.1033 H 1 noname 0.2216 64 H25 5.1414 -15.0596 -1.6744 H 1 noname 0.2181 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 2 6 4 7 1 7 5 8 1 8 5 9 1 9 5 40 1 10 6 10 1 11 6 41 1 12 7 11 2 13 7 42 1 14 8 12 1 15 8 13 1 16 8 43 1 17 9 14 1 18 9 44 1 19 9 45 1 20 10 15 1 21 10 16 2 22 11 17 1 23 11 16 1 24 12 18 1 25 12 46 1 26 13 19 1 27 13 47 1 28 13 48 1 29 14 20 1 30 14 49 1 31 14 50 1 32 15 51 1 33 16 21 1 34 17 52 1 35 18 22 2 36 18 23 1 37 19 20 1 38 19 53 1 39 20 54 1 40 20 55 1 41 21 24 2 42 21 25 1 43 23 26 2 44 23 27 1 45 25 28 2 46 25 29 1 47 26 30 1 48 26 56 1 49 27 31 2 50 27 57 1 51 28 32 1 52 29 33 1 53 29 34 2 54 30 35 2 55 30 58 1 56 31 35 1 57 31 59 1 58 32 36 2 59 32 60 1 60 33 37 2 61 33 38 1 62 34 36 1 63 34 61 1 64 35 39 1 65 36 62 1 66 38 63 1 67 39 64 1 @SUBSTRUCTURE 1 noname 1