@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3976 55 58 1 SMALL USER_CHARGES @ATOM 1 S1 2.8229 -0.7934 1.1461 S.3 1 noname -0.0903 2 C1 1.1479 -0.3443 1.1362 C.2 1 noname -0.0586 3 C2 3.2739 -1.1773 -0.4857 C.2 1 noname -0.0586 4 N1 0.1789 -0.9812 1.8272 N.3 1 noname -0.0394 5 C3 0.5949 0.7167 0.4162 C.2 1 noname 0.0026 6 N2 2.5889 -1.9442 -1.3656 N.3 1 noname -0.0394 7 C4 4.4718 -0.7553 -1.0626 C.2 1 noname 0.0026 8 C5 -0.9921 -0.3682 1.5733 C.2 1 noname -0.0743 9 C6 0.3568 -2.1171 2.6652 C.3 1 noname -0.0618 10 C7 -0.7660 0.6947 0.7003 C.2 1 noname -0.0215 11 C8 1.3068 1.6737 -0.4486 C.3 1 noname 0.0619 12 C9 3.3088 -2.0202 -2.5036 C.2 1 noname -0.0743 13 C10 1.3388 -2.5791 -1.1086 C.3 1 noname -0.0618 14 C11 4.4838 -1.2852 -2.3465 C.2 1 noname -0.0215 15 C12 5.4958 0.0936 -0.4296 C.3 1 noname 0.0619 16 C13 -2.2881 -0.6501 2.0413 C.2 1 noname -0.0421 17 C14 -1.8171 1.5187 0.2653 C.2 1 noname -0.0379 18 C15 0.8828 1.5628 -1.8175 C.2 1 noname 0.1413 19 C16 3.0438 -2.6851 -3.7155 C.2 1 noname -0.0421 20 C17 5.4307 -1.1852 -3.3805 C.2 1 noname -0.0379 21 C18 6.0747 -0.5482 0.7184 C.2 1 noname 0.1413 22 C19 -3.3532 0.1668 1.6113 C.2 1 noname -0.0509 23 C20 -3.1191 1.2438 0.7304 C.2 1 noname -0.0538 24 O1 0.3447 2.5188 -2.3565 O.2 1 noname -0.2529 25 O2 1.0967 0.4248 -2.4755 O.3 1 noname -0.2083 26 C21 3.9817 -2.5921 -4.7614 C.2 1 noname -0.0509 27 C22 5.1687 -1.8481 -4.5954 C.2 1 noname -0.0538 28 O3 5.9577 -0.0261 1.8184 O.2 1 noname -0.2529 29 O4 6.7506 -1.6851 0.5564 O.3 1 noname -0.2083 30 C23 0.6407 0.2889 -3.8204 C.3 1 noname 0.0453 31 C24 7.3106 -2.3390 1.6965 C.3 1 noname 0.0453 32 H1 -0.2361 -2.9491 2.2833 H 1 noname 0.0436 33 H2 0.0288 -1.8801 3.6783 H 1 noname 0.0436 34 H3 1.4038 -2.4231 2.7003 H 1 noname 0.0436 35 H4 2.3807 1.4957 -0.4056 H 1 noname 0.0423 36 H5 1.1137 2.6847 -0.0836 H 1 noname 0.0423 37 H6 1.0718 -3.2751 -1.9035 H 1 noname 0.0436 38 H7 1.3928 -3.1341 -0.1705 H 1 noname 0.0436 39 H8 0.5518 -1.8291 -1.0375 H 1 noname 0.0436 40 H9 6.2957 0.3147 -1.1355 H 1 noname 0.0423 41 H10 5.0327 1.0367 -0.1305 H 1 noname 0.0423 42 H11 -2.4541 -1.4291 2.6783 H 1 noname 0.0642 43 H12 -1.6461 2.2978 -0.3725 H 1 noname 0.0629 44 H13 2.1857 -3.2210 -3.8405 H 1 noname 0.0642 45 H14 6.2897 -0.6471 -3.2595 H 1 noname 0.0629 46 H15 -4.3002 -0.0220 1.9404 H 1 noname 0.0623 47 H16 -3.8981 1.8288 0.4264 H 1 noname 0.0622 48 H17 3.8017 -3.0670 -5.6464 H 1 noname 0.0623 49 H18 5.8416 -1.7900 -5.3594 H 1 noname 0.0622 50 H19 1.1286 1.0280 -4.4563 H 1 noname 0.0536 51 H20 -0.4413 0.4290 -3.8633 H 1 noname 0.0536 52 H21 0.8846 -0.7099 -4.1813 H 1 noname 0.0536 53 H22 7.8105 -3.2520 1.3745 H 1 noname 0.0536 54 H23 8.0365 -1.6850 2.1815 H 1 noname 0.0536 55 H24 6.5206 -2.5950 2.4045 H 1 noname 0.0536 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 5 2 5 3 6 1 6 3 7 2 7 4 8 1 8 4 9 1 9 5 10 1 10 5 11 1 11 6 12 1 12 6 13 1 13 7 14 1 14 7 15 1 15 8 16 1 16 8 10 2 17 9 32 1 18 9 33 1 19 9 34 1 20 10 17 1 21 11 18 1 22 11 35 1 23 11 36 1 24 12 19 1 25 12 14 2 26 13 37 1 27 13 38 1 28 13 39 1 29 14 20 1 30 15 21 1 31 15 40 1 32 15 41 1 33 16 22 2 34 16 42 1 35 17 23 2 36 17 43 1 37 18 24 2 38 18 25 1 39 19 26 2 40 19 44 1 41 20 27 2 42 20 45 1 43 21 28 2 44 21 29 1 45 22 23 1 46 22 46 1 47 23 47 1 48 25 30 1 49 26 27 1 50 26 48 1 51 27 49 1 52 29 31 1 53 30 50 1 54 30 51 1 55 30 52 1 56 31 53 1 57 31 54 1 58 31 55 1 @SUBSTRUCTURE 1 noname 1