@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50442157 53 56 1 SMALL USER_CHARGES @ATOM 1 S1 34.4331 -11.2377 3.1633 S.3 1 noname -0.2190 2 C1 32.7611 -11.6966 3.1713 C.2 1 noname 0.0929 3 C2 34.5901 -12.1876 1.7293 C.2 1 noname 0.0043 4 N1 32.3910 -12.5146 2.1694 N.2 1 noname -0.2214 5 N2 31.9500 -11.1906 4.1294 N.3 1 noname 0.0518 6 C3 33.4070 -12.8016 1.3444 C.2 1 noname 0.0291 7 C4 30.6190 -11.4015 4.2764 C.2 1 noname 0.0378 8 C5 33.2670 -13.6505 0.1574 C.3 1 noname 0.0385 9 N3 29.9009 -12.2395 3.4875 N.2 1 noname -0.2461 10 C6 29.9629 -10.6975 5.2985 C.2 1 noname -0.0305 11 C7 28.5658 -12.4104 3.6446 C.2 1 noname 0.0804 12 C8 28.5728 -10.8674 5.4495 C.2 1 noname 0.0128 13 N4 27.9298 -11.7204 4.6166 N.2 1 noname -0.2660 14 N5 27.8338 -13.2484 2.8816 N.3 1 noname -0.0675 15 C9 27.7428 -10.1964 6.4756 C.3 1 noname 0.0635 16 C10 28.3458 -14.1114 1.8726 C.3 1 noname 0.0144 17 C11 28.3937 -9.1423 7.2867 C.2 1 noname -0.0535 18 C12 29.0617 -13.3523 0.7387 C.3 1 noname -0.0348 19 C13 29.2457 -15.2173 2.4707 C.3 1 noname -0.0348 20 C14 28.6637 -9.3513 8.6547 C.2 1 noname -0.0570 21 C15 28.7387 -7.9053 6.7017 C.2 1 noname -0.0570 22 C16 29.3736 -14.3023 -0.4332 C.3 1 noname -0.0255 23 C17 30.2947 -15.7233 1.4667 C.3 1 noname -0.0255 24 C18 29.2786 -8.3472 9.4228 C.2 1 noname -0.0613 25 C19 29.3556 -6.9012 7.4678 C.2 1 noname -0.0613 26 C20 29.7446 -15.7263 0.0318 C.3 1 noname 0.0542 27 C21 29.6255 -7.1221 8.8278 C.2 1 noname -0.0629 28 O1 28.5976 -16.5642 -0.0240 O.3 1 noname -0.3930 29 H1 35.4681 -12.2866 1.2184 H 1 noname 0.0759 30 H2 32.3660 -10.5895 4.7664 H 1 noname 0.1381 31 H3 34.1959 -13.6725 -0.4144 H 1 noname 0.0296 32 H4 33.0199 -14.6665 0.4625 H 1 noname 0.0296 33 H5 32.4699 -13.2585 -0.4734 H 1 noname 0.0296 34 H6 30.4879 -10.0724 5.9095 H 1 noname 0.0675 35 H7 26.8797 -13.2783 3.0526 H 1 noname 0.1315 36 H8 26.8847 -9.7463 5.9726 H 1 noname 0.0381 37 H9 27.3567 -10.9783 7.1327 H 1 noname 0.0381 38 H10 27.4837 -14.6063 1.4237 H 1 noname 0.0469 39 H11 29.9987 -12.9373 1.1067 H 1 noname 0.0283 40 H12 28.4317 -12.5373 0.3817 H 1 noname 0.0283 41 H13 28.6107 -16.0503 2.7737 H 1 noname 0.0283 42 H14 29.7727 -14.8503 3.3517 H 1 noname 0.0283 43 H15 28.4166 -10.2382 9.0948 H 1 noname 0.0625 44 H16 28.5436 -7.7362 5.7137 H 1 noname 0.0625 45 H17 30.2046 -13.8842 -1.0011 H 1 noname 0.0293 46 H18 28.5036 -14.3593 -1.0881 H 1 noname 0.0293 47 H19 31.1606 -15.0642 1.5127 H 1 noname 0.0293 48 H20 30.6066 -16.7302 1.7448 H 1 noname 0.0293 49 H21 29.4725 -8.5072 10.4108 H 1 noname 0.0622 50 H22 29.6056 -6.0111 7.0358 H 1 noname 0.0622 51 H23 30.5015 -16.1322 -0.6411 H 1 noname 0.0600 52 H24 30.0725 -6.3931 9.3848 H 1 noname 0.0622 53 H25 28.7615 -17.4922 0.2469 H 1 noname 0.2104 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 29 1 7 4 6 1 8 5 7 1 9 5 30 1 10 6 8 1 11 7 9 2 12 7 10 1 13 8 31 1 14 8 32 1 15 8 33 1 16 9 11 1 17 10 12 2 18 10 34 1 19 11 13 2 20 11 14 1 21 12 15 1 22 12 13 1 23 14 16 1 24 14 35 1 25 15 17 1 26 15 36 1 27 15 37 1 28 16 18 1 29 16 19 1 30 16 38 1 31 17 20 2 32 17 21 1 33 18 22 1 34 18 39 1 35 18 40 1 36 19 23 1 37 19 41 1 38 19 42 1 39 20 24 1 40 20 43 1 41 21 25 2 42 21 44 1 43 22 26 1 44 22 45 1 45 22 46 1 46 23 26 1 47 23 47 1 48 23 48 1 49 24 27 2 50 24 49 1 51 25 27 1 52 25 50 1 53 26 28 1 54 26 51 1 55 27 52 1 56 28 53 1 @SUBSTRUCTURE 1 noname 1