@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443133 51 53 1 SMALL USER_CHARGES @ATOM 1 O1 9.7886 -0.4395 -1.7588 O.2 1 noname -0.2593 2 C1 10.5376 0.3355 -2.3977 C.2 1 noname 0.1184 3 N1 11.5796 -0.1173 -3.1337 N.3 1 noname -0.1275 4 C2 10.2885 1.7086 -2.3207 C.2 1 noname 0.0167 5 C3 11.9026 -1.4274 -3.2647 C.2 1 noname -0.0188 6 N2 10.9595 2.6767 -2.9727 N.2 1 noname -0.1876 7 N3 9.3344 2.2557 -1.5546 N.3 1 noname 0.0350 8 C4 12.4515 -2.1904 -2.2026 C.2 1 noname -0.0187 9 C5 11.6745 -2.0293 -4.5157 C.2 1 noname -0.0333 10 C6 10.4054 3.8448 -2.6026 C.2 1 noname 0.0621 11 C7 9.3834 3.5818 -1.6975 C.2 1 noname 0.0075 12 C8 12.7125 -1.6433 -0.9565 C.2 1 noname -0.0421 13 C9 12.7355 -3.5564 -2.4176 C.2 1 noname -0.0451 14 C10 11.9495 -3.3913 -4.7087 C.2 1 noname -0.0567 15 C11 8.6273 4.4419 -1.0955 C.1 1 noname 0.0796 16 C12 13.7105 -0.7552 -0.8155 C.2 1 noname -0.0645 17 C13 11.8894 -2.0653 0.1675 C.3 1 noname -0.0270 18 C14 12.4704 -4.1694 -3.6576 C.2 1 noname -0.0526 19 N4 7.9532 5.2000 -0.5564 N.1 1 noname -0.1742 20 C15 14.0745 -0.1431 0.4405 C.3 1 noname -0.0293 21 C16 12.4144 -1.6272 1.5456 C.3 1 noname -0.0437 22 C17 12.7174 -5.6114 -3.8566 C.3 1 noname 0.0194 23 C18 12.9594 -0.1901 1.5056 C.3 1 noname -0.0316 24 C19 11.4003 -6.3894 -4.0215 C.3 1 noname 0.0472 25 C20 13.5474 0.1689 2.8837 C.3 1 noname -0.0596 26 C21 11.8433 0.8209 1.1756 C.3 1 noname -0.0596 27 O2 11.6882 -7.7574 -4.2715 O.3 1 noname -0.3959 28 H1 12.0995 0.5336 -3.6297 H 1 noname 0.1375 29 H2 8.7244 1.7658 -0.9805 H 1 noname 0.1552 30 H3 11.2884 -1.4803 -5.2847 H 1 noname 0.0639 31 H4 10.6933 4.7669 -2.9286 H 1 noname 0.0868 32 H5 13.1275 -4.1144 -1.6575 H 1 noname 0.0632 33 H6 11.7614 -3.8193 -5.6157 H 1 noname 0.0626 34 H7 14.2595 -0.5112 -1.6064 H 1 noname 0.0579 35 H8 11.8134 -3.1533 0.1825 H 1 noname 0.0316 36 H9 10.8854 -1.6612 0.0385 H 1 noname 0.0316 37 H10 14.9535 -0.6671 0.8196 H 1 noname 0.0315 38 H11 14.3484 0.8968 0.2636 H 1 noname 0.0315 39 H12 13.2174 -2.3032 1.8437 H 1 noname 0.0275 40 H13 11.6084 -1.6991 2.2767 H 1 noname 0.0275 41 H14 13.3334 -5.7543 -4.7466 H 1 noname 0.0339 42 H15 13.2534 -6.0303 -3.0025 H 1 noname 0.0339 43 H16 10.8082 -6.3113 -3.1074 H 1 noname 0.0566 44 H17 10.8252 -5.9933 -4.8595 H 1 noname 0.0566 45 H18 12.7693 0.1119 3.6458 H 1 noname 0.0236 46 H19 13.9523 1.1810 2.8638 H 1 noname 0.0236 47 H20 14.3464 -0.5280 3.1418 H 1 noname 0.0236 48 H21 12.2573 1.8290 1.1297 H 1 noname 0.0236 49 H22 11.0702 0.7869 1.9437 H 1 noname 0.0236 50 H23 11.3932 0.5859 0.2136 H 1 noname 0.0236 51 H24 10.8942 -8.3173 -4.4095 H 1 noname 0.2100 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 28 1 6 4 6 2 7 4 7 1 8 5 8 2 9 5 9 1 10 6 10 1 11 7 11 1 12 7 29 1 13 8 12 1 14 8 13 1 15 9 14 2 16 9 30 1 17 10 11 2 18 10 31 1 19 11 15 1 20 12 16 2 21 12 17 1 22 13 18 2 23 13 32 1 24 14 18 1 25 14 33 1 26 15 19 3 27 16 20 1 28 16 34 1 29 17 21 1 30 17 35 1 31 17 36 1 32 18 22 1 33 20 23 1 34 20 37 1 35 20 38 1 36 21 23 1 37 21 39 1 38 21 40 1 39 22 24 1 40 22 41 1 41 22 42 1 42 23 25 1 43 23 26 1 44 24 27 1 45 24 43 1 46 24 44 1 47 25 45 1 48 25 46 1 49 25 47 1 50 26 48 1 51 26 49 1 52 26 50 1 53 27 51 1 @SUBSTRUCTURE 1 noname 1