@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446436 54 58 1 SMALL USER_CHARGES @ATOM 1 O1 11.9165 -23.3066 -1.5832 O.3 1 noname -0.3786 2 C1 11.1755 -22.1836 -1.1101 C.3 1 noname 0.0595 3 C2 13.0294 -23.0086 -2.4231 C.3 1 noname 0.0595 4 C3 10.7095 -21.3347 -2.3040 C.3 1 noname 0.0220 5 C4 12.5554 -22.1696 -3.6220 C.3 1 noname 0.0220 6 N1 11.8334 -20.9546 -3.1899 N.3 1 noname -0.2964 7 C5 12.7543 -19.9596 -2.5969 C.3 1 noname 0.0225 8 C6 12.0933 -18.5817 -2.4629 C.3 1 noname 0.0661 9 O2 13.0852 -17.6347 -2.0578 O.3 1 noname -0.2779 10 C7 12.7962 -16.3147 -1.8568 C.2 1 noname -0.0229 11 C8 11.5232 -15.7487 -2.0788 C.2 1 noname -0.0307 12 C9 13.8411 -15.4897 -1.4068 C.2 1 noname -0.0307 13 C10 11.3041 -14.3797 -1.8507 C.2 1 noname -0.0466 14 C11 13.6231 -14.1207 -1.1778 C.2 1 noname -0.0466 15 C12 12.3500 -13.5557 -1.3837 C.2 1 noname -0.0412 16 N2 12.2070 -12.2218 -1.1677 N.3 1 noname -0.0012 17 C13 11.1540 -11.6077 -0.5697 C.2 1 noname 0.0266 18 N3 10.0750 -12.2947 -0.0877 N.2 1 noname -0.2879 19 C14 11.1939 -10.2048 -0.4307 C.2 1 noname -0.0220 20 C15 9.0100 -11.7117 0.5262 C.2 1 noname 0.0019 21 C16 10.1080 -9.5828 0.2003 C.2 1 noname 0.0284 22 C17 9.0300 -10.3187 0.6733 C.2 1 noname -0.0593 23 N4 9.8839 -8.2868 0.4653 N.3 1 noname -0.0277 24 C18 8.1340 -9.4247 1.2393 C.2 1 noname -0.0220 25 C19 8.6979 -8.1538 1.0953 C.2 1 noname -0.0901 26 C20 8.1459 -6.9348 1.5233 C.2 1 noname 0.0166 27 C21 8.6979 -5.6688 1.3814 C.2 1 noname 0.0318 28 C22 6.9430 -6.7157 2.1783 C.2 1 noname -0.0723 29 N5 7.8649 -4.7648 1.9224 N.2 1 noname -0.2974 30 N6 6.8339 -5.3957 2.3884 N.3 1 noname -0.0323 31 H1 10.3045 -22.5376 -0.5581 H 1 noname 0.0579 32 H2 11.7954 -21.5856 -0.4421 H 1 noname 0.0579 33 H3 13.4664 -23.9395 -2.7840 H 1 noname 0.0579 34 H4 13.7823 -22.4586 -1.8591 H 1 noname 0.0579 35 H5 10.1905 -20.4497 -1.9390 H 1 noname 0.0454 36 H6 9.9995 -21.9236 -2.8840 H 1 noname 0.0454 37 H7 11.8834 -22.7795 -4.2279 H 1 noname 0.0454 38 H8 13.4153 -21.8966 -4.2359 H 1 noname 0.0454 39 H9 13.6192 -19.8436 -3.2518 H 1 noname 0.0454 40 H10 13.1053 -20.2836 -1.6179 H 1 noname 0.0454 41 H11 11.3023 -18.6236 -1.7139 H 1 noname 0.0585 42 H12 11.6723 -18.2956 -3.4288 H 1 noname 0.0585 43 H13 10.7532 -16.3266 -2.4127 H 1 noname 0.0650 44 H14 14.7680 -15.8866 -1.2468 H 1 noname 0.0650 45 H15 10.3811 -13.9847 -2.0307 H 1 noname 0.0640 46 H16 14.3950 -13.5367 -0.8547 H 1 noname 0.0640 47 H17 12.9519 -11.6578 -1.4256 H 1 noname 0.1357 48 H18 11.9838 -9.6588 -0.7766 H 1 noname 0.0676 49 H19 8.2290 -12.2716 0.8673 H 1 noname 0.0847 50 H20 10.4829 -7.5588 0.2413 H 1 noname 0.1528 51 H21 7.2410 -9.6537 1.6773 H 1 noname 0.0650 52 H22 9.5928 -5.4538 0.9385 H 1 noname 0.0863 53 H23 6.2610 -7.4236 2.4523 H 1 noname 0.0813 54 H24 6.0829 -4.9707 2.8314 H 1 noname 0.1747 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 31 1 5 2 32 1 6 3 5 1 7 3 33 1 8 3 34 1 9 4 6 1 10 4 35 1 11 4 36 1 12 5 6 1 13 5 37 1 14 5 38 1 15 6 7 1 16 7 8 1 17 7 39 1 18 7 40 1 19 8 9 1 20 8 41 1 21 8 42 1 22 9 10 1 23 10 11 2 24 10 12 1 25 11 13 1 26 11 43 1 27 12 14 2 28 12 44 1 29 13 15 2 30 13 45 1 31 14 15 1 32 14 46 1 33 15 16 1 34 16 17 1 35 16 47 1 36 17 18 2 37 17 19 1 38 18 20 1 39 19 21 2 40 19 48 1 41 20 22 2 42 20 49 1 43 21 23 1 44 21 22 1 45 22 24 1 46 23 25 1 47 23 50 1 48 24 25 2 49 24 51 1 50 25 26 1 51 26 27 1 52 26 28 2 53 27 29 2 54 27 52 1 55 28 30 1 56 28 53 1 57 29 30 1 58 30 54 1 @SUBSTRUCTURE 1 noname 1