@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50445127 52 55 1 SMALL USER_CHARGES @ATOM 1 O1 11.3198 -4.0578 -5.4719 O.2 1 noname -0.2649 2 C1 12.1068 -3.1467 -5.1209 C.2 1 noname 0.1150 3 N1 12.4088 -2.9547 -3.8048 N.3 1 noname -0.1230 4 C2 12.6448 -2.2596 -6.0819 C.2 1 noname 0.0301 5 C3 12.1488 -3.7497 -2.7227 C.2 1 noname 0.0024 6 N2 13.6298 -1.4026 -5.6938 N.2 1 noname -0.2076 7 C4 12.2357 -2.2216 -7.4359 C.2 1 noname 0.0366 8 C5 12.3667 -3.2216 -1.4195 C.2 1 noname 0.0093 9 C6 11.7977 -5.1147 -2.8386 C.2 1 noname 0.0183 10 C7 14.2588 -0.4925 -6.4908 C.2 1 noname -0.0077 11 N3 11.2857 -3.0316 -7.9399 N.3 1 noname -0.1371 12 C8 12.8277 -1.2845 -8.2959 C.2 1 noname -0.0341 13 N4 12.5567 -1.8735 -1.1775 N.3 1 noname -0.1235 14 C9 12.3207 -4.1026 -0.3154 C.2 1 noname -0.0263 15 N5 11.7347 -5.9087 -1.7435 N.2 1 noname -0.2816 16 C10 15.3118 0.3115 -5.9517 C.2 1 noname -0.0103 17 C11 13.8267 -0.4174 -7.8328 C.2 1 noname -0.0035 18 C12 13.3527 -1.3764 -0.0904 C.3 1 noname 0.0183 19 C13 11.8686 -0.8464 -1.9085 C.3 1 noname 0.0033 20 C14 11.9936 -5.4516 -0.4994 C.2 1 noname -0.0075 21 C15 15.8118 0.0426 -4.6566 C.2 1 noname -0.0028 22 C16 15.9028 1.3816 -6.6667 C.2 1 noname -0.0028 23 C17 14.4297 -0.4163 -0.6294 C.3 1 noname 0.0173 24 C18 12.8646 0.1366 -2.5355 C.3 1 noname -0.0385 25 C19 16.8378 0.8286 -4.1095 C.2 1 noname 0.0049 26 C20 16.9288 2.1427 -6.0827 C.2 1 noname 0.0049 27 N6 15.3747 -1.1613 -1.4654 N.3 1 noname -0.3265 28 C21 13.7837 0.7137 -1.4484 C.3 1 noname -0.0355 29 N7 17.3588 1.8467 -4.8336 N.2 1 noname -0.2481 30 H1 12.8648 -2.1226 -3.6087 H 1 noname 0.1376 31 H2 11.6386 -5.5437 -3.7476 H 1 noname 0.0856 32 H3 11.0326 -2.9646 -8.8739 H 1 noname 0.1243 33 H4 10.8546 -3.6876 -7.3678 H 1 noname 0.1243 34 H5 12.5347 -1.2335 -9.2729 H 1 noname 0.0640 35 H6 12.4627 -3.7605 0.6346 H 1 noname 0.0656 36 H7 14.2427 0.2405 -8.4908 H 1 noname 0.0646 37 H8 13.8707 -2.1674 0.4536 H 1 noname 0.0450 38 H9 12.7126 -0.8383 0.6106 H 1 noname 0.0450 39 H10 11.2425 -0.2913 -1.2074 H 1 noname 0.0434 40 H11 11.2055 -1.2354 -2.6815 H 1 noname 0.0434 41 H12 11.9356 -6.0816 0.3006 H 1 noname 0.0839 42 H13 15.4487 -0.7353 -4.1065 H 1 noname 0.0645 43 H14 15.5927 1.6296 -7.6058 H 1 noname 0.0645 44 H15 14.9747 0.0196 0.2086 H 1 noname 0.0475 45 H16 12.3215 0.9477 -3.0204 H 1 noname 0.0280 46 H17 13.4576 -0.3853 -3.2795 H 1 noname 0.0280 47 H18 17.1918 0.6307 -3.1735 H 1 noname 0.0839 48 H19 17.3477 2.9187 -6.5967 H 1 noname 0.0839 49 H20 15.7747 -1.8933 -0.8763 H 1 noname 0.1187 50 H21 14.8137 -1.6333 -2.1774 H 1 noname 0.1187 51 H22 13.1946 1.3438 -0.7813 H 1 noname 0.0283 52 H23 14.5607 1.3218 -1.9123 H 1 noname 0.0283 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 30 1 6 4 6 2 7 4 7 1 8 5 8 2 9 5 9 1 10 6 10 1 11 7 11 1 12 7 12 2 13 8 13 1 14 8 14 1 15 9 15 2 16 9 31 1 17 10 16 1 18 10 17 2 19 11 32 1 20 11 33 1 21 12 17 1 22 12 34 1 23 13 18 1 24 13 19 1 25 14 20 2 26 14 35 1 27 15 20 1 28 16 21 2 29 16 22 1 30 17 36 1 31 18 23 1 32 18 37 1 33 18 38 1 34 19 24 1 35 19 39 1 36 19 40 1 37 20 41 1 38 21 25 1 39 21 42 1 40 22 26 2 41 22 43 1 42 23 27 1 43 23 28 1 44 23 44 1 45 24 28 1 46 24 45 1 47 24 46 1 48 25 29 2 49 25 47 1 50 26 29 1 51 26 48 1 52 27 49 1 53 27 50 1 54 28 51 1 55 28 52 1 @SUBSTRUCTURE 1 noname 1