@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50447098 48 51 1 SMALL USER_CHARGES @ATOM 1 O1 26.4421 -9.5596 8.9381 O.2 1 noname -0.2904 2 C1 26.7971 -8.6156 8.2002 C.2 1 noname 0.0583 3 N1 27.8600 -8.7726 7.3732 N.3 1 noname 0.0400 4 C2 26.0970 -7.3956 8.2152 C.2 1 noname 0.0684 5 C3 28.2610 -7.7575 6.5623 C.2 1 noname -0.0081 6 C4 26.5360 -6.3706 7.3593 C.2 1 noname -0.0239 7 N2 27.6009 -6.6185 6.5903 N.2 1 noname -0.2268 8 C5 29.3989 -7.9265 5.6523 C.3 1 noname 0.0751 9 N3 25.9270 -5.1406 7.2494 N.3 1 noname -0.1067 10 C6 29.1129 -8.9484 4.6334 C.2 1 noname 0.1367 11 C7 26.4049 -4.1416 6.3354 C.3 1 noname 0.0281 12 C8 24.7589 -4.7326 7.9784 C.3 1 noname 0.0281 13 O2 29.7008 -10.0443 4.7755 O.2 1 noname -0.2721 14 N4 28.2638 -8.7154 3.5805 N.3 1 noname -0.1292 15 C9 25.2929 -3.8095 5.3285 C.3 1 noname 0.0599 16 C10 23.6379 -4.3996 6.9814 C.3 1 noname 0.0599 17 C11 27.9108 -9.5853 2.5996 C.2 1 noname -0.0149 18 C12 27.6358 -7.4464 3.3656 C.3 1 noname 0.0175 19 O3 24.1079 -3.4425 6.0335 O.3 1 noname -0.3786 20 C13 27.0638 -8.9543 1.6876 C.2 1 noname -0.0263 21 C14 28.2637 -10.9372 2.4006 C.2 1 noname -0.0331 22 C15 26.8138 -7.5673 2.0647 C.3 1 noname -0.0038 23 C16 26.5607 -9.6292 0.5627 C.2 1 noname -0.0479 24 C17 27.7627 -11.6282 1.2807 C.2 1 noname -0.0534 25 C18 25.3228 -7.2693 2.3007 C.3 1 noname -0.0571 26 C19 26.9157 -10.9761 0.3628 C.2 1 noname -0.0597 27 H1 28.3360 -9.6185 7.3593 H 1 noname 0.1386 28 H2 25.2960 -7.2866 8.8323 H 1 noname 0.0708 29 H3 29.6368 -6.9825 5.1614 H 1 noname 0.0438 30 H4 30.2648 -8.2294 6.2434 H 1 noname 0.0438 31 H5 27.2908 -4.4465 5.7785 H 1 noname 0.0459 32 H6 26.6528 -3.2385 6.8955 H 1 noname 0.0459 33 H7 24.3839 -5.4795 8.6734 H 1 noname 0.0459 34 H8 24.9968 -3.8346 8.5504 H 1 noname 0.0459 35 H9 25.0939 -4.6825 4.7056 H 1 noname 0.0580 36 H10 25.6088 -2.9805 4.6946 H 1 noname 0.0580 37 H11 22.7829 -3.9865 7.5185 H 1 noname 0.0580 38 H12 23.3298 -5.3075 6.4625 H 1 noname 0.0580 39 H13 28.3857 -6.6623 3.2496 H 1 noname 0.0446 40 H14 26.9768 -7.1993 4.1986 H 1 noname 0.0446 41 H15 28.8757 -11.4232 3.0547 H 1 noname 0.0639 42 H16 27.2117 -6.8963 1.3017 H 1 noname 0.0363 43 H17 25.9467 -9.1522 -0.0981 H 1 noname 0.0626 44 H18 28.0157 -12.6051 1.1317 H 1 noname 0.0623 45 H19 25.2108 -6.2392 2.6417 H 1 noname 0.0237 46 H20 24.7647 -7.3952 1.3718 H 1 noname 0.0237 47 H21 24.9177 -7.9412 3.0587 H 1 noname 0.0237 48 H22 26.5587 -11.4820 -0.4471 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 27 1 6 4 6 2 7 4 28 1 8 5 7 2 9 5 8 1 10 6 9 1 11 6 7 1 12 8 10 1 13 8 29 1 14 8 30 1 15 9 11 1 16 9 12 1 17 10 13 2 18 10 14 1 19 11 15 1 20 11 31 1 21 11 32 1 22 12 16 1 23 12 33 1 24 12 34 1 25 14 17 1 26 14 18 1 27 15 19 1 28 15 35 1 29 15 36 1 30 16 19 1 31 16 37 1 32 16 38 1 33 17 20 2 34 17 21 1 35 18 22 1 36 18 39 1 37 18 40 1 38 20 23 1 39 20 22 1 40 21 24 2 41 21 41 1 42 22 25 1 43 22 42 1 44 23 26 2 45 23 43 1 46 24 26 1 47 24 44 1 48 25 45 1 49 25 46 1 50 25 47 1 51 26 48 1 @SUBSTRUCTURE 1 noname 1