@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50442808 53 55 1 SMALL USER_CHARGES @ATOM 1 O1 8.3328 -6.9260 7.7171 O.2 1 noname -0.2582 2 C1 7.9277 -6.6529 6.5942 C.2 1 noname 0.0884 3 O2 6.8527 -5.8719 6.4612 O.3 1 noname -0.2059 4 C2 8.5697 -7.1509 5.4712 C.2 1 noname 0.0015 5 C3 6.1616 -5.3988 7.6193 C.3 1 noname 0.0801 6 C4 8.1876 -6.7298 4.1762 C.2 1 noname 0.0088 7 C5 9.6167 -8.0929 5.5862 C.2 1 noname -0.0037 8 C6 4.9815 -4.5267 7.1803 C.3 1 noname 0.0704 9 C7 8.8196 -7.2348 3.0182 C.2 1 noname -0.0212 10 C8 10.2587 -8.5999 4.4462 C.2 1 noname -0.0380 11 O3 4.2854 -4.0617 8.3334 O.3 1 noname -0.3821 12 C9 8.4326 -6.7897 1.7272 C.2 1 noname -0.0156 13 C10 9.8636 -8.1718 3.1702 C.2 1 noname -0.0206 14 C11 3.1513 -3.2306 8.1014 C.3 1 noname 0.0357 15 C12 7.9955 -7.6757 0.7052 C.2 1 noname -0.0129 16 C13 8.5155 -5.4056 1.4452 C.2 1 noname 0.0035 17 C14 7.6845 -7.1576 -0.5677 C.2 1 noname -0.0322 18 C15 7.8095 -9.1307 0.9002 C.3 1 noname 0.0185 19 C16 8.1965 -4.8866 0.1722 C.2 1 noname -0.0051 20 C17 7.7814 -5.7835 -0.8317 C.2 1 noname -0.0090 21 N1 8.8625 -9.8707 0.2002 N.3 1 noname -0.3264 22 C18 8.2974 -3.5025 -0.0997 C.2 1 noname 0.0853 23 O4 7.5404 -3.0054 -0.9647 O.2 1 noname -0.2775 24 N2 9.2194 -2.7544 0.5703 N.3 1 noname -0.1369 25 C19 9.5024 -1.4234 0.4723 C.2 1 noname -0.0021 26 C20 10.5324 -0.9573 1.3124 C.2 1 noname -0.0020 27 C21 8.8593 -0.4993 -0.3826 C.2 1 noname -0.0020 28 C22 10.9003 0.3967 1.2824 C.2 1 noname 0.0044 29 C23 9.2613 0.8457 -0.3775 C.2 1 noname 0.0044 30 N3 10.2593 1.2477 0.4464 N.2 1 noname -0.2556 31 H1 5.7875 -6.2448 8.1983 H 1 noname 0.0597 32 H2 6.8365 -4.8057 8.2383 H 1 noname 0.0597 33 H3 7.4325 -6.0488 4.0762 H 1 noname 0.0637 34 H4 9.9167 -8.4158 6.5083 H 1 noname 0.0631 35 H5 5.3555 -3.6776 6.6073 H 1 noname 0.0590 36 H6 4.3094 -5.1177 6.5573 H 1 noname 0.0590 37 H7 11.0137 -9.2788 4.5463 H 1 noname 0.0623 38 H8 10.3446 -8.5478 2.3502 H 1 noname 0.0629 39 H9 2.7113 -2.9515 9.0595 H 1 noname 0.0529 40 H10 3.4553 -2.3275 7.5705 H 1 noname 0.0529 41 H11 2.4102 -3.7695 7.5105 H 1 noname 0.0529 42 H12 8.8255 -4.7646 2.1802 H 1 noname 0.0637 43 H13 7.3734 -7.7856 -1.3097 H 1 noname 0.0626 44 H14 7.8304 -9.4087 1.9533 H 1 noname 0.0476 45 H15 6.8384 -9.4317 0.5032 H 1 noname 0.0476 46 H16 7.5464 -5.4415 -1.7657 H 1 noname 0.0630 47 H17 8.6514 -10.8637 0.3143 H 1 noname 0.1187 48 H18 8.7644 -9.6587 -0.7947 H 1 noname 0.1187 49 H19 9.7604 -3.2454 1.2084 H 1 noname 0.1374 50 H20 11.0164 -1.5983 1.9425 H 1 noname 0.0655 51 H21 8.1082 -0.7842 -1.0075 H 1 noname 0.0655 52 H22 11.6473 0.7387 1.8875 H 1 noname 0.0839 53 H23 8.8032 1.5198 -0.9915 H 1 noname 0.0839 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 2 6 4 7 1 7 5 8 1 8 5 31 1 9 5 32 1 10 6 9 1 11 6 33 1 12 7 10 2 13 7 34 1 14 8 11 1 15 8 35 1 16 8 36 1 17 9 12 1 18 9 13 2 19 10 13 1 20 10 37 1 21 11 14 1 22 12 15 2 23 12 16 1 24 13 38 1 25 14 39 1 26 14 40 1 27 14 41 1 28 15 17 1 29 15 18 1 30 16 19 2 31 16 42 1 32 17 20 2 33 17 43 1 34 18 21 1 35 18 44 1 36 18 45 1 37 19 22 1 38 19 20 1 39 20 46 1 40 21 47 1 41 21 48 1 42 22 23 2 43 22 24 1 44 24 25 1 45 24 49 1 46 25 26 2 47 25 27 1 48 26 28 1 49 26 50 1 50 27 29 2 51 27 51 1 52 28 30 2 53 28 52 1 54 29 30 1 55 29 53 1 @SUBSTRUCTURE 1 noname 1