@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50440905 47 51 1 SMALL USER_CHARGES @ATOM 1 O1 9.2470 -19.4354 0.4348 O.3 1 noname -0.3945 2 C1 8.8659 -20.7995 0.5388 C.3 1 noname 0.0609 3 C2 9.8480 -21.6675 -0.2581 C.3 1 noname -0.0136 4 N1 9.5019 -23.0396 -0.1410 N.3 1 noname -0.0032 5 N2 8.3787 -23.5416 -0.5510 N.2 1 noname -0.2890 6 C3 10.2729 -23.9996 0.3950 C.2 1 noname -0.0440 7 C4 8.3807 -24.8596 -0.2929 C.2 1 noname 0.0353 8 C5 9.5818 -25.2017 0.3170 C.2 1 noname 0.0231 9 C6 10.0288 -26.4637 0.7601 C.2 1 noname 0.0542 10 N3 11.2598 -26.5577 1.3422 N.2 1 noname -0.2000 11 C7 9.2597 -27.6497 0.6221 C.2 1 noname 0.0290 12 C8 11.7368 -27.7497 1.7722 C.2 1 noname 0.1460 13 N4 9.7577 -28.8408 1.0592 N.2 1 noname -0.1794 14 N5 12.8848 -28.1157 2.3554 N.3 1 noname 0.0622 15 C9 10.9857 -28.8978 1.6283 C.2 1 noname 0.1238 16 N6 12.8258 -29.4027 2.5534 N.2 1 noname -0.2049 17 C10 13.9619 -27.2475 2.7154 C.3 1 noname 0.0245 18 N7 11.7027 -29.9098 2.1294 N.2 1 noname -0.1104 19 C11 14.5479 -26.5904 1.5203 C.2 1 noname -0.0428 20 C12 15.0499 -27.9925 3.5175 C.3 1 noname -0.0402 21 C13 15.1248 -27.3605 0.4893 C.2 1 noname -0.0320 22 C14 14.5158 -25.1853 1.3934 C.2 1 noname -0.0438 23 C15 15.6688 -26.7374 -0.6516 C.2 1 noname 0.0061 24 C16 15.0528 -24.5542 0.2594 C.2 1 noname -0.0134 25 C17 15.6308 -25.3242 -0.7636 C.2 1 noname 0.0252 26 C18 16.2558 -27.4764 -1.6966 C.2 1 noname -0.0333 27 N8 16.1538 -24.7221 -1.8616 N.2 1 noname -0.2487 28 C19 16.7878 -26.8173 -2.8177 C.2 1 noname -0.0328 29 C20 16.7248 -25.4162 -2.8786 C.2 1 noname -0.0088 30 H1 8.6639 -18.8143 0.9199 H 1 noname 0.2100 31 H2 7.8578 -20.9234 0.1419 H 1 noname 0.0580 32 H3 8.8809 -21.0995 1.5880 H 1 noname 0.0580 33 H4 10.8580 -21.4885 0.1149 H 1 noname 0.0514 34 H5 9.8079 -21.3785 -1.3101 H 1 noname 0.0514 35 H6 11.2059 -23.8686 0.7881 H 1 noname 0.0816 36 H7 7.6166 -25.4996 -0.5139 H 1 noname 0.0863 37 H8 8.3336 -27.6267 0.1951 H 1 noname 0.0863 38 H9 13.5528 -26.4875 3.3865 H 1 noname 0.0576 39 H10 15.8469 -27.3024 3.7966 H 1 noname 0.0253 40 H11 14.6088 -28.4045 4.4256 H 1 noname 0.0253 41 H12 15.4699 -28.8086 2.9275 H 1 noname 0.0253 42 H13 15.1428 -28.3785 0.5734 H 1 noname 0.0633 43 H14 14.0947 -24.6162 2.1295 H 1 noname 0.0627 44 H15 15.0218 -23.5371 0.1794 H 1 noname 0.0645 45 H16 16.3008 -28.4954 -1.6476 H 1 noname 0.0630 46 H17 17.2158 -27.3483 -3.5757 H 1 noname 0.0638 47 H18 17.1067 -24.9201 -3.6837 H 1 noname 0.0839 @BOND 1 1 2 1 2 1 30 1 3 2 3 1 4 2 31 1 5 2 32 1 6 3 4 1 7 3 33 1 8 3 34 1 9 4 5 1 10 4 6 1 11 5 7 2 12 6 8 2 13 6 35 1 14 7 8 1 15 7 36 1 16 8 9 1 17 9 10 2 18 9 11 1 19 10 12 1 20 11 13 2 21 11 37 1 22 12 14 1 23 12 15 2 24 13 15 1 25 14 16 1 26 14 17 1 27 15 18 1 28 16 18 2 29 17 19 1 30 17 20 1 31 17 38 1 32 19 21 2 33 19 22 1 34 20 39 1 35 20 40 1 36 20 41 1 37 21 23 1 38 21 42 1 39 22 24 2 40 22 43 1 41 23 25 1 42 23 26 2 43 24 25 1 44 24 44 1 45 25 27 2 46 26 28 1 47 26 45 1 48 27 29 1 49 28 29 2 50 28 46 1 51 29 47 1 @SUBSTRUCTURE 1 noname 1