@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446461 51 54 1 SMALL USER_CHARGES @ATOM 1 O1 6.5924 -9.0289 3.1189 O.2 1 noname -0.2956 2 C1 7.7063 -9.5409 2.8479 C.2 1 noname 0.0100 3 N1 8.2123 -10.3569 3.8479 N.3 1 noname -0.0725 4 C2 8.2633 -9.1939 1.5670 C.2 1 noname -0.0257 5 C3 9.4603 -11.0468 3.7980 C.3 1 noname -0.0057 6 C4 7.4443 -10.5178 5.0490 C.3 1 noname -0.0057 7 C5 9.4913 -9.6788 1.0600 C.2 1 noname 0.0107 8 C6 7.5543 -8.2998 0.7260 C.2 1 noname -0.0285 9 C7 9.9972 -9.2838 -0.1929 C.2 1 noname 0.0130 10 C8 8.0382 -7.9118 -0.5328 C.2 1 noname -0.0336 11 O2 11.1972 -9.7607 -0.6348 O.3 1 noname -0.2728 12 C9 9.2722 -8.3967 -1.0118 C.2 1 noname 0.0134 13 C10 12.3611 -9.6237 0.1861 C.3 1 noname 0.0424 14 N2 9.8531 -8.0747 -2.2048 N.3 1 noname 0.0128 15 C11 9.4571 -7.2066 -3.1747 C.2 1 noname 0.0268 16 N3 8.3161 -6.4596 -3.1217 N.2 1 noname -0.2871 17 C12 10.3071 -7.0716 -4.2937 C.2 1 noname -0.0212 18 C13 7.9261 -5.5796 -4.0836 C.2 1 noname 0.0020 19 C14 9.9320 -6.1646 -5.2936 C.2 1 noname 0.0285 20 C15 8.7570 -5.4285 -5.2006 C.2 1 noname -0.0585 21 N4 10.5510 -5.8306 -6.4346 N.3 1 noname -0.0276 22 C16 8.6740 -4.6375 -6.3375 C.2 1 noname -0.0218 23 C17 9.8170 -4.9096 -7.0935 C.2 1 noname -0.0901 24 C18 10.1749 -4.3435 -8.3275 C.2 1 noname 0.0181 25 C19 9.5079 -3.3805 -9.0764 C.2 1 noname 0.0331 26 C20 11.2979 -4.6485 -9.0804 C.2 1 noname -0.0686 27 N5 10.2029 -3.1494 -10.2034 N.2 1 noname -0.2937 28 N6 11.2578 -3.9035 -10.1984 N.3 1 noname -0.0269 29 C21 12.2148 -3.9294 -11.2413 C.3 1 noname -0.0377 30 H1 9.6512 -11.6078 4.7130 H 1 noname 0.0399 31 H2 9.4512 -11.7618 2.9750 H 1 noname 0.0399 32 H3 10.2752 -10.3328 3.6800 H 1 noname 0.0399 33 H4 7.9242 -11.1858 5.7660 H 1 noname 0.0399 34 H5 7.3132 -9.5468 5.5290 H 1 noname 0.0399 35 H6 6.4642 -10.9308 4.8060 H 1 noname 0.0399 36 H7 10.0532 -10.3348 1.5850 H 1 noname 0.0658 37 H8 6.6582 -7.9108 1.0270 H 1 noname 0.0631 38 H9 7.4742 -7.2737 -1.0888 H 1 noname 0.0640 39 H10 13.2201 -10.0257 -0.3507 H 1 noname 0.0535 40 H11 12.5421 -8.5677 0.4002 H 1 noname 0.0535 41 H12 12.2460 -10.1716 1.1232 H 1 noname 0.0535 42 H13 10.6931 -8.5267 -2.3807 H 1 noname 0.1358 43 H14 11.1700 -7.6106 -4.3726 H 1 noname 0.0676 44 H15 7.0610 -5.0465 -3.9886 H 1 noname 0.0847 45 H16 11.4000 -6.1906 -6.7355 H 1 noname 0.1528 46 H17 7.9259 -3.9805 -6.5705 H 1 noname 0.0650 47 H18 8.6309 -2.9234 -8.8214 H 1 noname 0.0863 48 H19 12.0208 -5.3265 -8.8374 H 1 noname 0.0816 49 H20 13.0207 -4.6314 -11.0183 H 1 noname 0.0453 50 H21 11.7277 -4.2324 -12.1693 H 1 noname 0.0453 51 H22 12.6377 -2.9324 -11.3683 H 1 noname 0.0453 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 8 1 8 5 30 1 9 5 31 1 10 5 32 1 11 6 33 1 12 6 34 1 13 6 35 1 14 7 9 1 15 7 36 1 16 8 10 2 17 8 37 1 18 9 11 1 19 9 12 2 20 10 12 1 21 10 38 1 22 11 13 1 23 12 14 1 24 13 39 1 25 13 40 1 26 13 41 1 27 14 15 1 28 14 42 1 29 15 16 2 30 15 17 1 31 16 18 1 32 17 19 2 33 17 43 1 34 18 20 2 35 18 44 1 36 19 21 1 37 19 20 1 38 20 22 1 39 21 23 1 40 21 45 1 41 22 23 2 42 22 46 1 43 23 24 1 44 24 25 1 45 24 26 2 46 25 27 2 47 25 47 1 48 26 28 1 49 26 48 1 50 27 28 1 51 28 29 1 52 29 49 1 53 29 50 1 54 29 51 1 @SUBSTRUCTURE 1 noname 1