@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50447640 48 52 1 SMALL USER_CHARGES @ATOM 1 O1 9.3940 -21.8054 2.2985 O.2 1 noname -0.2740 2 C1 8.2630 -21.3154 2.0716 C.2 1 noname 0.1034 3 N1 7.2501 -22.0873 1.5177 N.3 1 noname -0.1243 4 C2 8.0710 -19.9525 2.3996 C.2 1 noname 0.0433 5 C3 5.9901 -21.5093 1.2737 C.2 1 noname 0.0014 6 C4 7.5520 -23.4812 1.2138 C.3 1 noname 0.0225 7 C5 9.0989 -19.1564 2.9596 C.2 1 noname -0.0337 8 C6 6.8170 -19.3865 2.1537 C.2 1 noname 0.0048 9 C7 5.7601 -20.1353 1.5928 C.2 1 noname -0.0302 10 C8 4.9042 -22.2312 0.7158 C.2 1 noname -0.0224 11 C9 8.6849 -23.7111 0.1998 C.3 1 noname -0.0366 12 C10 7.9429 -24.3491 2.4207 C.3 1 noname -0.0366 13 C11 9.6248 -19.4474 4.2426 C.2 1 noname 0.0141 14 C12 9.6228 -18.0504 2.2487 C.2 1 noname -0.0109 15 C13 4.4871 -19.5533 1.3448 C.2 1 noname 0.0111 16 C14 3.6682 -21.6142 0.4929 C.2 1 noname 0.0258 17 C15 9.0868 -25.1779 0.3989 C.3 1 noname -0.0517 18 C16 8.6128 -25.5830 1.8038 C.3 1 noname -0.0517 19 N2 10.6127 -18.6834 4.7846 N.2 1 noname -0.2502 20 C17 10.6397 -17.2915 2.8447 C.2 1 noname -0.0058 21 N3 3.5061 -20.3152 0.8109 N.2 1 noname -0.2780 22 C18 4.0921 -18.1583 1.6119 C.3 1 noname 0.0360 23 N4 2.6402 -22.2922 -0.0349 N.3 1 noname -0.1187 24 C19 11.1166 -17.6254 4.1067 C.2 1 noname 0.0670 25 C20 11.3456 -16.1755 2.4188 C.2 1 noname -0.0326 26 N5 12.0765 -16.7534 4.4467 N.3 1 noname -0.0415 27 C21 12.2355 -15.8674 3.4457 C.2 1 noname -0.1142 28 H1 6.7090 -24.0041 0.7808 H 1 noname 0.0476 29 H2 6.6790 -18.4065 2.3957 H 1 noname 0.0638 30 H3 4.9791 -23.2101 0.4599 H 1 noname 0.0673 31 H4 8.3329 -23.5390 -0.8179 H 1 noname 0.0283 32 H5 9.5478 -23.0781 0.3959 H 1 noname 0.0283 33 H6 8.6548 -23.8481 3.0737 H 1 noname 0.0283 34 H7 7.0599 -24.6320 2.9957 H 1 noname 0.0283 35 H8 9.2658 -20.2403 4.7776 H 1 noname 0.0846 36 H9 9.2748 -17.8054 1.3208 H 1 noname 0.0637 37 H10 10.1677 -25.2889 0.3099 H 1 noname 0.0267 38 H11 8.5908 -25.7999 -0.3469 H 1 noname 0.0267 39 H12 7.8878 -26.3939 1.7249 H 1 noname 0.0267 40 H13 9.4547 -25.9029 2.4178 H 1 noname 0.0267 41 H14 3.2691 -18.1553 2.3279 H 1 noname 0.0296 42 H15 3.7461 -17.7063 0.6810 H 1 noname 0.0296 43 H16 4.8950 -17.5453 2.0099 H 1 noname 0.0296 44 H17 2.7412 -23.2270 -0.2699 H 1 noname 0.1257 45 H18 1.7943 -21.8422 -0.1809 H 1 noname 0.1257 46 H19 11.2365 -15.6805 1.5339 H 1 noname 0.0643 47 H20 12.5754 -16.7623 5.2787 H 1 noname 0.1537 48 H21 12.9014 -15.0944 3.4388 H 1 noname 0.0789 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 8 2 8 5 9 2 9 5 10 1 10 6 11 1 11 6 12 1 12 6 28 1 13 7 13 2 14 7 14 1 15 8 9 1 16 8 29 1 17 9 15 1 18 10 16 2 19 10 30 1 20 11 17 1 21 11 31 1 22 11 32 1 23 12 18 1 24 12 33 1 25 12 34 1 26 13 19 1 27 13 35 1 28 14 20 2 29 14 36 1 30 15 21 2 31 15 22 1 32 16 23 1 33 16 21 1 34 17 18 1 35 17 37 1 36 17 38 1 37 18 39 1 38 18 40 1 39 19 24 2 40 20 25 1 41 20 24 1 42 22 41 1 43 22 42 1 44 22 43 1 45 23 44 1 46 23 45 1 47 24 26 1 48 25 27 2 49 25 46 1 50 26 27 1 51 26 47 1 52 27 48 1 @SUBSTRUCTURE 1 noname 1