@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50441659 53 57 1 SMALL USER_CHARGES @ATOM 1 O1 13.5356 -26.7577 4.8755 O.2 1 noname -0.2983 2 C1 13.2186 -26.4097 3.7155 C.2 1 noname 0.0012 3 N1 14.1815 -25.8106 2.9966 N.3 1 noname -0.0887 4 C2 11.9176 -26.6386 3.2066 C.2 1 noname -0.0447 5 C3 10.9366 -27.2726 4.0026 C.2 1 noname -0.0203 6 C4 11.5605 -26.2426 1.8976 C.2 1 noname -0.0203 7 C5 9.6425 -27.5025 3.5067 C.2 1 noname -0.0534 8 C6 10.2655 -26.4735 1.4017 C.2 1 noname -0.0534 9 C7 9.2945 -27.1055 2.2037 C.2 1 noname -0.0176 10 N2 8.0295 -27.3534 1.7828 N.3 1 noname -0.1384 11 C8 7.5214 -27.0194 0.4979 C.3 1 noname 0.0438 12 C9 6.1184 -27.4373 0.4039 C.2 1 noname 0.0290 13 N3 5.6674 -28.6892 0.5440 N.2 1 noname -0.2109 14 C10 5.0234 -26.6243 0.1630 C.2 1 noname -0.0481 15 C11 4.3263 -28.6722 0.3960 C.2 1 noname -0.0056 16 N4 3.9244 -27.3972 0.1460 N.3 1 noname -0.0078 17 C12 3.5373 -29.8411 0.5341 C.2 1 noname 0.0299 18 C13 2.6724 -26.9142 -0.1058 C.2 1 noname -0.0219 19 N5 2.1823 -29.7761 0.4571 N.2 1 noname -0.2400 20 C14 4.1243 -31.1030 0.7701 C.2 1 noname -0.0137 21 C15 1.9303 -27.3871 -1.2148 C.2 1 noname -0.0106 22 C16 2.1133 -25.9112 0.7241 C.2 1 noname -0.0512 23 C17 1.3543 -30.8440 0.5792 C.2 1 noname 0.0052 24 C18 3.3042 -32.2349 0.9041 C.2 1 noname -0.0367 25 C19 0.6483 -26.8701 -1.4477 C.2 1 noname 0.0310 26 C20 0.8243 -25.4001 0.4751 C.2 1 noname -0.0176 27 C21 1.9102 -32.1129 0.8072 C.2 1 noname -0.0326 28 C22 -0.0946 -30.6569 0.4672 C.3 1 noname 0.0320 29 O2 -0.2196 -27.1880 -2.4246 O.3 1 noname -0.2443 30 C23 0.1062 -25.9001 -0.6207 C.2 1 noname 0.0055 31 C24 -1.3837 -26.3790 -2.1946 C.3 1 noname 0.1587 32 O3 -1.1267 -25.5640 -1.0396 O.3 1 noname -0.2494 33 H1 15.0565 -25.6756 3.3896 H 1 noname 0.1274 34 H2 14.0055 -25.5146 2.0906 H 1 noname 0.1274 35 H3 11.1585 -27.5715 4.9536 H 1 noname 0.0631 36 H4 12.2405 -25.7826 1.2917 H 1 noname 0.0631 37 H5 8.9515 -27.9625 4.1017 H 1 noname 0.0639 38 H6 10.0355 -26.1765 0.4528 H 1 noname 0.0639 39 H7 7.4265 -27.7973 2.3999 H 1 noname 0.1285 40 H8 7.5984 -25.9423 0.3379 H 1 noname 0.0499 41 H9 8.0924 -27.5383 -0.2729 H 1 noname 0.0499 42 H10 5.0563 -25.6152 0.0060 H 1 noname 0.0816 43 H11 5.1382 -31.2040 0.8421 H 1 noname 0.0646 44 H12 2.3163 -28.1000 -1.8347 H 1 noname 0.0671 45 H13 2.6443 -25.5581 1.5211 H 1 noname 0.0643 46 H14 3.7242 -33.1489 1.0702 H 1 noname 0.0624 47 H15 0.4213 -24.6820 1.0782 H 1 noname 0.0651 48 H16 1.3122 -32.9339 0.9022 H 1 noname 0.0641 49 H17 -0.3217 -29.6049 0.2893 H 1 noname 0.0295 50 H18 -0.4787 -31.2489 -0.3656 H 1 noname 0.0295 51 H19 -0.5797 -30.9749 1.3902 H 1 noname 0.0295 52 H20 -1.5747 -25.7450 -3.0626 H 1 noname 0.0892 53 H21 -2.2487 -27.0179 -2.0116 H 1 noname 0.0892 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 33 1 5 3 34 1 6 4 5 2 7 4 6 1 8 5 7 1 9 5 35 1 10 6 8 2 11 6 36 1 12 7 9 2 13 7 37 1 14 8 9 1 15 8 38 1 16 9 10 1 17 10 11 1 18 10 39 1 19 11 12 1 20 11 40 1 21 11 41 1 22 12 13 1 23 12 14 2 24 13 15 2 25 14 16 1 26 14 42 1 27 15 17 1 28 15 16 1 29 16 18 1 30 17 19 2 31 17 20 1 32 18 21 2 33 18 22 1 34 19 23 1 35 20 24 2 36 20 43 1 37 21 25 1 38 21 44 1 39 22 26 2 40 22 45 1 41 23 27 2 42 23 28 1 43 24 27 1 44 24 46 1 45 25 29 1 46 25 30 2 47 26 30 1 48 26 47 1 49 27 48 1 50 28 49 1 51 28 50 1 52 28 51 1 53 29 31 1 54 30 32 1 55 31 32 1 56 31 52 1 57 31 53 1 @SUBSTRUCTURE 1 noname 1