@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50447377 64 68 1 SMALL USER_CHARGES @ATOM 1 O1 31.6404 -1.2348 4.0611 O.2 1 noname -0.2791 2 C1 32.0214 -2.1188 3.2591 C.2 1 noname 0.0927 3 N1 32.5914 -3.2758 3.7552 N.3 1 noname -0.1222 4 C2 31.7794 -1.8897 1.9201 C.2 1 noname 0.0383 5 C3 33.1144 -4.2909 2.9822 C.2 1 noname 0.0250 6 C4 32.5674 -3.5288 5.1713 C.3 1 noname 0.0353 7 C5 31.7503 -0.6646 1.3820 C.2 1 noname -0.0288 8 C6 32.9194 -5.6249 3.4152 C.2 1 noname 0.0523 9 C7 33.8914 -4.0638 1.8231 C.2 1 noname 0.0179 10 C8 31.7603 -4.8219 5.3874 C.3 1 noname 0.0671 11 C9 31.5173 -0.4625 -0.0249 C.3 1 noname 0.0168 12 O2 32.3063 -5.8919 4.6064 O.3 1 noname -0.2636 13 C10 33.4264 -6.7019 2.6712 C.2 1 noname 0.0348 14 C11 34.4044 -5.1388 1.0671 C.2 1 noname -0.0129 15 N2 32.6723 0.2074 -0.6609 N.3 1 noname -0.2995 16 C12 34.1604 -6.4659 1.4982 C.2 1 noname 0.0544 17 C13 35.1694 -4.9758 -0.1088 C.2 1 noname 0.0442 18 C14 32.3072 0.5895 -2.0420 C.3 1 noname -0.0012 19 C15 33.8563 -0.6825 -0.6778 C.3 1 noname -0.0012 20 N3 34.6484 -7.5149 0.7961 N.2 1 noname -0.2502 21 N4 35.6254 -6.0778 -0.7598 N.2 1 noname -0.2406 22 N5 35.4424 -3.7336 -0.5888 N.3 1 noname 0.0056 23 C16 33.4613 1.3396 -2.7240 C.3 1 noname -0.0377 24 C17 35.0574 0.0325 -1.3118 C.3 1 noname -0.0377 25 C18 35.3764 -7.3348 -0.3288 C.2 1 noname 0.0481 26 C19 36.1824 -3.4856 -1.6928 C.2 1 noname -0.0259 27 C20 34.7143 0.4516 -2.7490 C.3 1 noname -0.0418 28 C21 35.5463 -3.1615 -2.9058 C.2 1 noname -0.0384 29 C22 37.5884 -3.5025 -1.6237 C.2 1 noname -0.0631 30 C23 35.8954 1.1946 -3.3890 C.3 1 noname -0.0624 31 C24 36.3113 -2.8544 -4.0509 C.2 1 noname -0.0250 32 C25 38.3545 -3.2024 -2.7618 C.2 1 noname -0.0573 33 C26 35.7222 -2.5443 -5.1689 C.1 1 noname -0.0565 34 C27 37.7184 -2.8774 -3.9728 C.2 1 noname -0.0628 35 C28 35.1812 -2.2563 -6.1949 C.1 1 noname -0.0934 36 H1 31.6253 -2.6677 1.3271 H 1 noname 0.0672 37 H2 32.1003 -2.7287 5.7494 H 1 noname 0.0464 38 H3 33.5844 -3.6688 5.5414 H 1 noname 0.0464 39 H4 31.9053 0.1334 1.9511 H 1 noname 0.0591 40 H5 34.0854 -3.1057 1.5321 H 1 noname 0.0648 41 H6 31.7763 -5.0958 6.4425 H 1 noname 0.0585 42 H7 30.7262 -4.6488 5.0824 H 1 noname 0.0585 43 H8 31.3162 -1.4096 -0.5309 H 1 noname 0.0475 44 H9 30.6352 0.1724 -0.1219 H 1 noname 0.0475 45 H10 33.2773 -7.6579 2.9973 H 1 noname 0.0673 46 H11 31.4381 1.2486 -2.0199 H 1 noname 0.0430 47 H12 32.0612 -0.2994 -2.6260 H 1 noname 0.0430 48 H13 33.6333 -1.5905 -1.2398 H 1 noname 0.0430 49 H14 34.1293 -0.9565 0.3412 H 1 noname 0.0430 50 H15 35.0783 -2.9715 -0.1137 H 1 noname 0.1357 51 H16 33.1732 1.5927 -3.7450 H 1 noname 0.0282 52 H17 33.6702 2.2567 -2.1729 H 1 noname 0.0282 53 H18 35.3023 0.9166 -0.7198 H 1 noname 0.0282 54 H19 35.9174 -0.6374 -1.3198 H 1 noname 0.0282 55 H20 35.7353 -8.1379 -0.8448 H 1 noname 0.1062 56 H21 34.5023 -0.4403 -3.3409 H 1 noname 0.0301 57 H22 34.5252 -3.1434 -2.9448 H 1 noname 0.0652 58 H23 38.0554 -3.7305 -0.7446 H 1 noname 0.0639 59 H24 36.7684 0.5416 -3.4099 H 1 noname 0.0233 60 H25 35.6393 1.4797 -4.4090 H 1 noname 0.0233 61 H26 36.1283 2.0908 -2.8109 H 1 noname 0.0233 62 H27 39.3725 -3.2154 -2.7088 H 1 noname 0.0623 63 H28 38.2914 -2.6573 -4.7908 H 1 noname 0.0635 64 H29 34.7641 -2.0342 -6.9859 H 1 noname 0.1241 @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 36 1 8 5 8 1 9 5 9 2 10 6 10 1 11 6 37 1 12 6 38 1 13 7 11 1 14 7 39 1 15 8 12 1 16 8 13 2 17 9 14 1 18 9 40 1 19 10 12 1 20 10 41 1 21 10 42 1 22 11 15 1 23 11 43 1 24 11 44 1 25 13 16 1 26 13 45 1 27 14 17 2 28 14 16 1 29 15 18 1 30 15 19 1 31 16 20 2 32 17 21 1 33 17 22 1 34 18 23 1 35 18 46 1 36 18 47 1 37 19 24 1 38 19 48 1 39 19 49 1 40 20 25 1 41 21 25 2 42 22 26 1 43 22 50 1 44 23 27 1 45 23 51 1 46 23 52 1 47 24 27 1 48 24 53 1 49 24 54 1 50 25 55 1 51 26 28 2 52 26 29 1 53 27 30 1 54 27 56 1 55 28 31 1 56 28 57 1 57 29 32 2 58 29 58 1 59 30 59 1 60 30 60 1 61 30 61 1 62 31 33 1 63 31 34 2 64 32 34 1 65 32 62 1 66 33 35 3 67 34 63 1 68 35 64 1 @SUBSTRUCTURE 1 noname 1