@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439514 53 56 1 SMALL USER_CHARGES @ATOM 1 O1 0.0881 0.0881 -0.1763 O.3 1 noname -0.3786 2 C1 0.4901 -0.1307 1.1748 C.3 1 noname 0.0599 3 C2 0.7961 -0.6728 -1.1533 C.3 1 noname 0.0599 4 C3 2.0001 0.1192 1.3088 C.3 1 noname 0.0282 5 C4 2.3032 -0.4157 -1.0073 C.3 1 noname 0.0282 6 N1 2.7012 -0.6817 0.3468 N.3 1 noname -0.0795 7 C5 3.6592 -1.6297 0.6419 C.2 1 noname 0.0769 8 N2 4.2392 -2.3037 -0.3930 N.2 1 noname -0.2515 9 C6 4.1122 -1.9887 1.9291 C.2 1 noname 0.0146 10 C7 5.1962 -3.2648 -0.2690 C.2 1 noname 0.0711 11 N3 3.7981 -1.5726 3.1642 N.2 1 noname -0.2070 12 C8 5.0842 -2.9687 2.0551 C.2 1 noname 0.1254 13 N4 5.6152 -3.5907 0.9801 N.2 1 noname -0.2402 14 C9 5.7352 -3.9048 -1.4070 C.2 1 noname 0.0076 15 C10 4.5551 -2.2766 4.0323 C.2 1 noname -0.0201 16 N5 5.3512 -3.1397 3.3582 N.3 1 noname 0.0281 17 C11 5.3131 -3.5857 -2.7131 C.2 1 noname 0.0466 18 C12 6.7252 -4.9018 -1.3020 C.2 1 noname 0.0466 19 C13 4.4821 -2.1066 5.5005 C.3 1 noname 0.1148 20 C14 6.3172 -4.0517 3.8793 C.3 1 noname -0.0238 21 N6 5.8461 -4.2157 -3.7871 N.2 1 noname -0.2252 22 N7 7.2252 -5.5008 -2.4090 N.2 1 noname -0.2252 23 O2 5.7851 -1.8585 6.0126 O.3 1 noname -0.3826 24 C15 3.9030 -3.3656 6.1736 C.3 1 noname -0.0292 25 C16 3.6049 -0.8995 5.8886 C.3 1 noname -0.0292 26 C17 5.8911 -5.5088 3.6413 C.3 1 noname 0.0594 27 C18 6.7951 -5.1668 -3.6460 C.2 1 noname 0.0965 28 O3 6.8271 -6.3798 4.2584 O.3 1 noname -0.3946 29 N8 7.3051 -5.7738 -4.7220 N.3 1 noname -0.0784 30 H1 -0.0529 0.5512 1.8289 H 1 noname 0.0580 31 H2 0.2640 -1.1588 1.4618 H 1 noname 0.0580 32 H3 0.4691 -0.3778 -2.1503 H 1 noname 0.0580 33 H4 0.5911 -1.7348 -1.0092 H 1 noname 0.0580 34 H5 2.2811 -0.0706 2.3379 H 1 noname 0.0459 35 H6 2.1981 1.1713 1.0999 H 1 noname 0.0459 36 H7 2.8252 -1.0267 -1.7443 H 1 noname 0.0459 37 H8 2.5042 0.6323 -1.2353 H 1 noname 0.0459 38 H9 4.5980 -2.8726 -2.8670 H 1 noname 0.0848 39 H10 7.0802 -5.1858 -0.3879 H 1 noname 0.0848 40 H11 7.2772 -3.8776 3.3913 H 1 noname 0.0497 41 H12 6.4551 -3.9076 4.9505 H 1 noname 0.0497 42 H13 5.8191 -1.7265 6.9827 H 1 noname 0.2114 43 H14 3.8589 -3.2145 7.2527 H 1 noname 0.0264 44 H15 2.8949 -3.5566 5.8026 H 1 noname 0.0264 45 H16 4.5270 -4.2346 5.9706 H 1 noname 0.0264 46 H17 3.5949 -0.7864 6.9737 H 1 noname 0.0264 47 H18 4.0079 0.0116 5.4436 H 1 noname 0.0264 48 H19 2.5829 -1.0484 5.5376 H 1 noname 0.0264 49 H20 4.9040 -5.6787 4.0714 H 1 noname 0.0580 50 H21 5.8600 -5.7177 2.5713 H 1 noname 0.0580 51 H22 6.6270 -7.3328 4.1475 H 1 noname 0.2100 52 H23 7.9851 -6.4557 -4.6140 H 1 noname 0.1273 53 H24 6.9940 -5.5287 -5.6061 H 1 noname 0.1273 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 30 1 5 2 31 1 6 3 5 1 7 3 32 1 8 3 33 1 9 4 6 1 10 4 34 1 11 4 35 1 12 5 6 1 13 5 36 1 14 5 37 1 15 6 7 1 16 7 8 2 17 7 9 1 18 8 10 1 19 9 11 1 20 9 12 2 21 10 13 2 22 10 14 1 23 11 15 2 24 12 16 1 25 12 13 1 26 14 17 2 27 14 18 1 28 15 19 1 29 15 16 1 30 16 20 1 31 17 21 1 32 17 38 1 33 18 22 2 34 18 39 1 35 19 23 1 36 19 24 1 37 19 25 1 38 20 26 1 39 20 40 1 40 20 41 1 41 21 27 2 42 22 27 1 43 23 42 1 44 24 43 1 45 24 44 1 46 24 45 1 47 25 46 1 48 25 47 1 49 25 48 1 50 26 28 1 51 26 49 1 52 26 50 1 53 27 29 1 54 28 51 1 55 29 52 1 56 29 53 1 @SUBSTRUCTURE 1 noname 1