@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446239 44 48 1 SMALL USER_CHARGES @ATOM 1 O1 13.5231 -9.7586 -5.2195 O.2 1 noname -0.1444 2 N1 13.9970 -10.8546 -5.0775 N.2 1 noname -0.0120 3 O2 14.7679 -11.2155 -5.9304 O.3 1 noname -0.1444 4 C1 13.6769 -11.6495 -4.0095 C.2 1 noname 0.0560 5 C2 14.2459 -12.9334 -3.8644 C.2 1 noname 0.0682 6 C3 12.7659 -11.2084 -3.0215 C.2 1 noname 0.0517 7 C4 13.9159 -13.7493 -2.7714 C.2 1 noname 0.0386 8 C5 12.4169 -12.0134 -1.9125 C.2 1 noname 0.0181 9 O3 14.4668 -14.9763 -2.6444 O.3 1 noname -0.2824 10 C6 13.0078 -13.2913 -1.8044 C.2 1 noname 0.0388 11 C7 11.4969 -11.5523 -0.9374 C.2 1 noname 0.0837 12 N2 10.9629 -10.3013 -1.0144 N.2 1 noname -0.2131 13 N3 11.1159 -12.3433 0.0995 N.2 1 noname -0.2230 14 C8 10.0719 -9.7613 -0.1354 C.2 1 noname 0.0952 15 C9 10.2349 -11.8772 1.0085 C.2 1 noname 0.0992 16 N4 9.6309 -8.4753 -0.3633 N.3 1 noname -0.0760 17 C10 9.6869 -10.5973 0.9345 C.2 1 noname 0.0326 18 C11 9.6998 -12.4802 2.1325 C.2 1 noname 0.0961 19 C12 10.0978 -7.7133 -1.4872 C.3 1 noname 0.0282 20 C13 8.6839 -7.7633 0.4466 C.3 1 noname 0.0282 21 O4 8.8379 -10.4042 1.9775 O.3 1 noname -0.3452 22 C14 8.8428 -11.5461 2.7075 C.2 1 noname 0.1152 23 C15 9.8718 -13.7451 2.7115 C.2 1 noname 0.0040 24 C16 8.9018 -7.3103 -2.3632 C.3 1 noname 0.0599 25 C17 7.4789 -7.3613 -0.4182 C.3 1 noname 0.0599 26 N5 8.1588 -11.8451 3.8385 N.2 1 noname -0.1953 27 C18 9.1518 -14.0370 3.8865 C.2 1 noname -0.0165 28 O5 7.9328 -6.6373 -1.5611 O.3 1 noname -0.3786 29 C19 8.2927 -13.0620 4.4366 C.2 1 noname 0.0141 30 H1 14.9058 -13.2773 -4.5624 H 1 noname 0.0674 31 H2 12.3509 -10.2804 -3.1204 H 1 noname 0.0654 32 H3 15.0867 -15.2232 -3.3623 H 1 noname 0.2181 33 H4 12.7808 -13.9012 -1.0174 H 1 noname 0.0657 34 H5 10.5858 -6.8073 -1.1232 H 1 noname 0.0459 35 H6 10.8118 -8.2492 -2.1142 H 1 noname 0.0459 36 H7 9.1578 -6.8573 0.8266 H 1 noname 0.0459 37 H8 8.3119 -8.3232 1.2956 H 1 noname 0.0459 38 H9 10.4977 -14.4350 2.2946 H 1 noname 0.0631 39 H10 8.4558 -8.2022 -2.8051 H 1 noname 0.0580 40 H11 9.2377 -6.6453 -3.1591 H 1 noname 0.0580 41 H12 6.8038 -6.7332 0.1627 H 1 noname 0.0580 42 H13 6.9469 -8.2572 -0.7402 H 1 noname 0.0580 43 H14 9.2498 -14.9480 4.3366 H 1 noname 0.0639 44 H15 7.7687 -13.2680 5.2876 H 1 noname 0.0840 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 2 5 4 6 1 6 5 7 1 7 5 30 1 8 6 8 2 9 6 31 1 10 7 9 1 11 7 10 2 12 8 11 1 13 8 10 1 14 9 32 1 15 10 33 1 16 11 12 2 17 11 13 1 18 12 14 1 19 13 15 2 20 14 16 1 21 14 17 2 22 15 18 1 23 15 17 1 24 16 19 1 25 16 20 1 26 17 21 1 27 18 22 2 28 18 23 1 29 19 24 1 30 19 34 1 31 19 35 1 32 20 25 1 33 20 36 1 34 20 37 1 35 21 22 1 36 22 26 1 37 23 27 2 38 23 38 1 39 24 28 1 40 24 39 1 41 24 40 1 42 25 28 1 43 25 41 1 44 25 42 1 45 26 29 2 46 27 29 1 47 27 43 1 48 29 44 1 @SUBSTRUCTURE 1 noname 1