@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3978 51 54 1 SMALL USER_CHARGES @ATOM 1 S1 2.8060 -2.6248 1.9908 S.3 1 noname -0.0266 2 S2 2.7389 -0.5558 1.9418 S.3 1 noname -0.0520 3 S3 3.8759 -3.0587 0.2719 S.3 1 noname -0.0520 4 C1 1.1009 -0.2138 1.5009 C.2 1 noname -0.0587 5 C2 2.8308 -2.6156 -1.0349 C.2 1 noname -0.0587 6 N1 0.0709 -1.0656 1.6410 N.3 1 noname -0.0405 7 C3 0.6459 0.9751 0.9290 C.2 1 noname 0.0062 8 N2 1.5408 -2.2596 -0.9078 N.3 1 noname -0.0405 9 C4 3.2037 -2.5285 -2.3767 C.2 1 noname 0.0062 10 C5 -1.0420 -0.4796 1.1800 C.2 1 noname -0.0731 11 C6 -0.7201 0.7982 0.7261 C.2 1 noname -0.0210 12 C7 1.4628 2.1481 0.5821 C.3 1 noname 0.0619 13 C8 1.0568 -1.9325 -2.1137 C.2 1 noname -0.0731 14 C9 2.0687 -2.0945 -3.0576 C.2 1 noname -0.0210 15 C10 4.5336 -2.8034 -2.9426 C.3 1 noname 0.0619 16 C11 -2.3560 -0.9685 1.1031 C.2 1 noname -0.0424 17 C12 -1.6991 1.6372 0.1682 C.2 1 noname -0.0380 18 C13 2.3037 1.8692 -0.5506 C.2 1 noname 0.1413 19 C14 -0.2181 -1.4805 -2.4847 C.2 1 noname -0.0424 20 C15 1.8457 -1.8145 -4.4155 C.2 1 noname -0.0380 21 C16 5.1505 -1.5974 -3.4245 C.2 1 noname 0.1413 22 C17 -3.3480 -0.1355 0.5482 C.2 1 noname -0.0510 23 C18 -3.0221 1.1573 0.0832 C.2 1 noname -0.0538 24 O1 3.5185 1.8783 -0.4176 O.2 1 noname -0.2529 25 O2 1.7326 1.6543 -1.7345 O.3 1 noname -0.2083 26 C19 -0.4561 -1.1945 -3.8445 C.2 1 noname -0.0510 27 C20 0.5676 -1.3615 -4.8024 C.2 1 noname -0.0538 28 O3 5.3884 -1.4803 -4.6174 O.2 1 noname -0.2529 29 O4 5.4655 -0.6394 -2.5535 O.3 1 noname -0.2083 30 C21 2.5506 1.4453 -2.8854 C.3 1 noname 0.0453 31 C22 6.0644 0.5705 -3.0165 C.3 1 noname 0.0453 32 H1 0.1248 -1.9595 2.0150 H 1 noname 0.1533 33 H2 1.0458 -2.2265 -0.0758 H 1 noname 0.1533 34 H3 2.0737 2.4252 1.4431 H 1 noname 0.0423 35 H4 0.8227 2.9941 0.3302 H 1 noname 0.0423 36 H5 5.1825 -3.2373 -2.1806 H 1 noname 0.0423 37 H6 4.4305 -3.5224 -3.7575 H 1 noname 0.0423 38 H7 -2.5861 -1.9044 1.4382 H 1 noname 0.0642 39 H8 -1.4622 2.5702 -0.1717 H 1 noname 0.0629 40 H9 -0.9541 -1.3584 -1.7886 H 1 noname 0.0642 41 H10 2.5886 -1.9294 -5.1054 H 1 noname 0.0629 42 H11 -4.3090 -0.4694 0.4803 H 1 noname 0.0623 43 H12 -3.7492 1.7483 -0.3196 H 1 noname 0.0622 44 H13 -1.3751 -0.8624 -4.1374 H 1 noname 0.0623 45 H14 0.3826 -1.1484 -5.7833 H 1 noname 0.0622 46 H15 3.1814 0.5705 -2.7364 H 1 noname 0.0536 47 H16 3.1775 2.3194 -3.0624 H 1 noname 0.0536 48 H17 1.9115 1.2814 -3.7523 H 1 noname 0.0536 49 H18 6.2223 1.2356 -2.1674 H 1 noname 0.0536 50 H19 7.0252 0.3556 -3.4863 H 1 noname 0.0536 51 H20 5.4093 1.0626 -3.7364 H 1 noname 0.0536 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 2 7 5 8 1 8 5 9 2 9 6 10 1 10 6 32 1 11 7 11 1 12 7 12 1 13 8 13 1 14 8 33 1 15 9 14 1 16 9 15 1 17 10 16 1 18 10 11 2 19 11 17 1 20 12 18 1 21 12 34 1 22 12 35 1 23 13 19 1 24 13 14 2 25 14 20 1 26 15 21 1 27 15 36 1 28 15 37 1 29 16 22 2 30 16 38 1 31 17 23 2 32 17 39 1 33 18 24 2 34 18 25 1 35 19 26 2 36 19 40 1 37 20 27 2 38 20 41 1 39 21 28 2 40 21 29 1 41 22 23 1 42 22 42 1 43 23 43 1 44 25 30 1 45 26 27 1 46 26 44 1 47 27 45 1 48 29 31 1 49 30 46 1 50 30 47 1 51 30 48 1 52 31 49 1 53 31 50 1 54 31 51 1 @SUBSTRUCTURE 1 noname 1