@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444523 72 75 1 SMALL USER_CHARGES @ATOM 1 O1 20.9590 -6.3351 -1.4054 O.2 1 noname -0.2917 2 C1 21.6280 -7.3371 -1.0613 C.2 1 noname 0.0297 3 N1 22.8599 -7.5000 -1.5993 N.3 1 noname -0.0721 4 C2 21.0989 -8.2510 -0.1183 C.2 1 noname 0.0441 5 C3 23.4318 -6.6180 -2.5563 C.3 1 noname 0.0168 6 C4 21.6439 -9.5420 0.0786 C.2 1 noname 0.1060 7 C5 19.9769 -7.8940 0.6656 C.2 1 noname 0.0198 8 C6 22.6988 -6.7010 -3.9102 C.3 1 noname -0.0239 9 C7 24.9048 -7.0100 -2.7592 C.3 1 noname -0.0239 10 O2 22.7198 -9.9939 -0.6432 O.3 1 noname -0.1690 11 N2 21.0678 -10.3609 0.9927 N.2 1 noname -0.1757 12 C8 19.4199 -8.7830 1.5997 C.2 1 noname 0.0135 13 C9 23.4177 -5.8399 -4.9601 C.3 1 noname 0.0072 14 C10 25.5438 -6.1259 -3.8402 C.3 1 noname 0.0072 15 C11 23.2838 -11.2169 -0.4012 C.2 1 noname 0.0092 16 C12 19.9918 -10.0519 1.7547 C.2 1 noname 0.0803 17 N3 24.7897 -6.2379 -5.0521 N.3 1 noname -0.0698 18 C13 23.3177 -12.1678 -1.4341 C.2 1 noname -0.0118 19 C14 23.8037 -11.5568 0.8637 C.2 1 noname -0.0118 20 O3 19.4747 -10.9358 2.6628 O.3 1 noname -0.1747 21 C15 25.3236 -6.7028 -6.2221 C.2 1 noname 0.0425 22 C16 23.8227 -13.4578 -1.1951 C.2 1 noname -0.0240 23 C17 24.3056 -12.8458 1.1048 C.2 1 noname -0.0240 24 C18 20.0057 -12.1858 2.8318 C.2 1 noname 0.0092 25 O4 24.6046 -6.7768 -7.2450 O.2 1 noname -0.2950 26 C19 26.7306 -7.1298 -6.3230 C.3 1 noname 0.0337 27 C20 24.3126 -13.8187 0.0809 C.2 1 noname -0.0300 28 C21 20.3946 -12.5817 4.1228 C.2 1 noname -0.0120 29 C22 20.1816 -13.0837 1.7579 C.2 1 noname -0.0120 30 C23 27.1205 -7.6228 -7.7260 C.3 1 noname 0.0006 31 C24 24.7856 -15.1256 0.3319 C.2 1 noname -0.0786 32 C25 20.9906 -13.8367 4.3339 C.2 1 noname -0.0241 33 C26 20.7846 -14.3347 1.9659 C.2 1 noname -0.0241 34 N4 28.5305 -8.0137 -7.7309 N.3 1 noname -0.3299 35 N5 24.3545 -16.1475 -0.3579 N.2 1 noname -0.2748 36 N6 25.6885 -15.3726 1.2960 N.3 1 noname -0.1375 37 C27 21.2055 -14.7256 3.2569 C.2 1 noname -0.0302 38 C28 21.8325 -15.9746 3.4629 C.2 1 noname -0.0787 39 N7 21.7594 -16.5885 4.6140 N.2 1 noname -0.2748 40 N8 22.5335 -16.5775 2.4870 N.3 1 noname -0.1375 41 H1 23.3908 -8.2550 -1.3052 H 1 noname 0.1316 42 H2 23.3918 -5.5920 -2.1832 H 1 noname 0.0470 43 H3 19.5508 -6.9710 0.5597 H 1 noname 0.0633 44 H4 21.6748 -6.3429 -3.8022 H 1 noname 0.0296 45 H5 22.6778 -7.7369 -4.2512 H 1 noname 0.0296 46 H6 24.9677 -8.0549 -3.0692 H 1 noname 0.0296 47 H7 25.4487 -6.8819 -1.8232 H 1 noname 0.0296 48 H8 18.6118 -8.5079 2.1577 H 1 noname 0.0667 49 H9 23.3707 -4.7929 -4.6541 H 1 noname 0.0436 50 H10 22.8857 -5.9389 -5.9081 H 1 noname 0.0436 51 H11 25.5247 -5.0879 -3.5061 H 1 noname 0.0436 52 H12 26.5847 -6.4249 -3.9531 H 1 noname 0.0436 53 H13 22.9537 -11.9288 -2.3571 H 1 noname 0.0650 54 H14 23.7907 -10.8708 1.6198 H 1 noname 0.0650 55 H15 23.8236 -14.1367 -1.9580 H 1 noname 0.0631 56 H16 24.6496 -13.0727 2.0388 H 1 noname 0.0631 57 H17 27.3715 -6.2868 -6.0630 H 1 noname 0.0374 58 H18 26.9025 -7.9398 -5.6130 H 1 noname 0.0374 59 H19 20.2606 -11.9457 4.9099 H 1 noname 0.0650 60 H20 19.8886 -12.8156 0.8179 H 1 noname 0.0650 61 H21 26.5115 -8.4857 -7.9989 H 1 noname 0.0430 62 H22 26.9685 -6.8267 -8.4569 H 1 noname 0.0430 63 H23 21.2795 -14.0936 5.2789 H 1 noname 0.0631 64 H24 20.9165 -14.9566 1.1669 H 1 noname 0.0631 65 H25 28.7535 -8.3047 -8.6839 H 1 noname 0.1184 66 H26 29.0734 -7.1667 -7.5469 H 1 noname 0.1184 67 H27 24.6765 -17.0075 -0.1819 H 1 noname 0.1888 68 H28 25.9964 -16.2775 1.4540 H 1 noname 0.1257 69 H29 26.0354 -14.6435 1.8320 H 1 noname 0.1257 70 H30 22.1804 -17.4134 4.7370 H 1 noname 0.1888 71 H31 22.6254 -16.1515 1.6190 H 1 noname 0.1257 72 H32 22.9574 -17.4335 2.6520 H 1 noname 0.1257 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 41 1 6 4 6 2 7 4 7 1 8 5 8 1 9 5 9 1 10 5 42 1 11 6 10 1 12 6 11 1 13 7 12 2 14 7 43 1 15 8 13 1 16 8 44 1 17 8 45 1 18 9 14 1 19 9 46 1 20 9 47 1 21 10 15 1 22 11 16 2 23 12 16 1 24 12 48 1 25 13 17 1 26 13 49 1 27 13 50 1 28 14 17 1 29 14 51 1 30 14 52 1 31 15 18 2 32 15 19 1 33 16 20 1 34 17 21 1 35 18 22 1 36 18 53 1 37 19 23 2 38 19 54 1 39 20 24 1 40 21 25 2 41 21 26 1 42 22 27 2 43 22 55 1 44 23 27 1 45 23 56 1 46 24 28 2 47 24 29 1 48 26 30 1 49 26 57 1 50 26 58 1 51 27 31 1 52 28 32 1 53 28 59 1 54 29 33 2 55 29 60 1 56 30 34 1 57 30 61 1 58 30 62 1 59 31 35 2 60 31 36 1 61 32 37 2 62 32 63 1 63 33 37 1 64 33 64 1 65 34 65 1 66 34 66 1 67 35 67 1 68 36 68 1 69 36 69 1 70 37 38 1 71 38 39 2 72 38 40 1 73 39 70 1 74 40 71 1 75 40 72 1 @SUBSTRUCTURE 1 noname 1