@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3730 54 57 1 SMALL USER_CHARGES @ATOM 1 O1 -2.4867 6.5814 -1.9535 O.3 1 noname -0.3786 2 C1 -2.2477 5.5434 -2.9005 C.3 1 noname 0.0595 3 C2 -3.2318 6.1984 -0.8004 C.3 1 noname 0.0595 4 C3 -3.5878 4.9384 -3.3414 C.3 1 noname 0.0219 5 C4 -4.5708 5.5844 -1.2324 C.3 1 noname 0.0219 6 N1 -4.3279 4.4574 -2.1573 N.3 1 noname -0.2986 7 C5 -5.5869 3.8034 -2.5703 C.3 1 noname -0.0004 8 C6 -6.2030 2.9465 -1.4472 C.3 1 noname -0.0273 9 C7 -5.2580 1.8245 -0.9842 C.3 1 noname 0.0026 10 N2 -4.1040 2.3785 -0.3751 N.3 1 noname -0.1080 11 C8 -3.0801 1.6386 0.0938 C.2 1 noname 0.0346 12 N3 -3.1021 0.2826 0.0379 N.2 1 noname -0.2510 13 C9 -1.9641 2.2906 0.6428 C.2 1 noname -0.0012 14 C10 -2.0851 -0.4903 0.4939 C.2 1 noname 0.0389 15 C11 -0.8841 1.5246 1.1279 C.2 1 noname 0.0183 16 C12 -0.9461 0.1117 1.0519 C.2 1 noname 0.0103 17 C13 0.2798 2.0887 1.6950 C.2 1 noname 0.0599 18 N4 0.0768 -0.6482 1.5100 N.2 1 noname -0.2371 19 N5 1.2627 1.2607 2.1370 N.2 1 noname -0.2180 20 N6 0.3997 3.4408 1.8090 N.3 1 noname 0.0068 21 C14 1.1797 -0.0862 2.0520 C.2 1 noname 0.0598 22 C15 1.4467 4.1258 2.3371 C.2 1 noname -0.0335 23 C16 2.7947 3.8178 2.0511 C.2 1 noname -0.0634 24 C17 1.1577 5.2278 3.1641 C.2 1 noname -0.0668 25 C18 3.8416 4.5779 2.6081 C.2 1 noname -0.0605 26 C19 2.1947 5.9929 3.7221 C.2 1 noname -0.0650 27 C20 3.5336 5.6670 3.4472 C.2 1 noname -0.0880 28 C21 5.2376 4.2289 2.3022 C.3 1 noname -0.0017 29 H1 -1.7298 5.9544 -3.7664 H 1 noname 0.0579 30 H2 -1.6298 4.7674 -2.4464 H 1 noname 0.0579 31 H3 -2.6638 5.4654 -0.2254 H 1 noname 0.0579 32 H4 -3.4148 7.0754 -0.1794 H 1 noname 0.0579 33 H5 -3.3889 4.1054 -4.0174 H 1 noname 0.0454 34 H6 -4.1719 5.6954 -3.8684 H 1 noname 0.0454 35 H7 -5.1749 6.3505 -1.7234 H 1 noname 0.0454 36 H8 -5.0929 5.2385 -0.3413 H 1 noname 0.0454 37 H9 -5.3900 3.1415 -3.4153 H 1 noname 0.0431 38 H10 -6.3110 4.5555 -2.8853 H 1 noname 0.0431 39 H11 -7.1161 2.4885 -1.8302 H 1 noname 0.0293 40 H12 -6.4680 3.5745 -0.5972 H 1 noname 0.0293 41 H13 -4.9711 1.2195 -1.8462 H 1 noname 0.0433 42 H14 -5.7831 1.1935 -0.2651 H 1 noname 0.0433 43 H15 -4.0361 3.3446 -0.3231 H 1 noname 0.1296 44 H16 -1.9421 3.3107 0.6819 H 1 noname 0.0664 45 H17 -2.1512 -1.5073 0.4279 H 1 noname 0.0863 46 H18 -0.3612 3.9708 1.5280 H 1 noname 0.1357 47 H19 1.9417 -0.6722 2.3941 H 1 noname 0.1062 48 H20 3.0166 3.0389 1.4311 H 1 noname 0.0642 49 H21 0.1876 5.4739 3.3672 H 1 noname 0.0639 50 H22 1.9766 6.7859 4.3252 H 1 noname 0.0623 51 H23 4.2816 6.2260 3.8573 H 1 noname 0.0625 52 H24 5.4026 4.2920 1.2262 H 1 noname 0.0279 53 H25 5.4406 3.2100 2.6352 H 1 noname 0.0279 54 H26 5.9326 4.9050 2.8033 H 1 noname 0.0279 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 29 1 5 2 30 1 6 3 5 1 7 3 31 1 8 3 32 1 9 4 6 1 10 4 33 1 11 4 34 1 12 5 6 1 13 5 35 1 14 5 36 1 15 6 7 1 16 7 8 1 17 7 37 1 18 7 38 1 19 8 9 1 20 8 39 1 21 8 40 1 22 9 10 1 23 9 41 1 24 9 42 1 25 10 11 1 26 10 43 1 27 11 12 1 28 11 13 2 29 12 14 2 30 13 15 1 31 13 44 1 32 14 16 1 33 14 45 1 34 15 17 2 35 15 16 1 36 16 18 2 37 17 19 1 38 17 20 1 39 18 21 1 40 19 21 2 41 20 22 1 42 20 46 1 43 21 47 1 44 22 23 2 45 22 24 1 46 23 25 1 47 23 48 1 48 24 26 2 49 24 49 1 50 25 27 2 51 25 28 1 52 26 27 1 53 26 50 1 54 27 51 1 55 28 52 1 56 28 53 1 57 28 54 1 @SUBSTRUCTURE 1 noname 1