@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3207 65 68 1 SMALL USER_CHARGES @ATOM 1 O1 5.6129 -5.6129 3.8565 O.2 1 noname -0.2572 2 C1 4.9269 -4.8929 3.1425 C.2 1 noname 0.0950 3 O2 5.3078 -4.6698 1.8816 O.3 1 noname -0.2035 4 C2 3.7488 -4.3388 3.6135 C.2 1 noname 0.0273 5 C3 6.2428 -5.5308 1.2186 C.3 1 noname 0.0846 6 C4 3.1458 -4.8008 4.8046 C.2 1 noname 0.0191 7 C5 3.1058 -3.3078 2.8976 C.2 1 noname 0.0191 8 C6 5.6757 -6.9607 1.0397 C.3 1 noname 0.0537 9 C7 6.6637 -4.8877 -0.1202 C.3 1 noname -0.0233 10 C8 1.9248 -4.2688 5.2536 C.2 1 noname 0.0596 11 C9 1.8848 -2.7708 3.3407 C.2 1 noname 0.0596 12 N1 6.6087 -7.7796 0.3347 N.3 1 noname -0.0733 13 C10 4.2907 -6.9596 0.3587 C.3 1 noname 0.0136 14 C11 5.5427 -4.1437 -0.8671 C.3 1 noname -0.0381 15 O3 1.3918 -4.7407 6.4046 O.3 1 noname -0.2756 16 C12 1.2708 -3.2577 4.5147 C.2 1 noname 0.0528 17 O4 1.3017 -1.7928 2.6087 O.3 1 noname -0.2756 18 C13 6.5296 -9.1316 0.2658 C.2 1 noname 0.0096 19 N2 4.2957 -6.3176 -0.9651 N.3 1 noname -0.3150 20 C14 4.1796 -4.8536 -0.8831 C.3 1 noname -0.0046 21 C15 0.0517 -2.7407 4.9237 C.2 1 noname 0.0941 22 O5 5.5906 -9.6995 0.8698 O.2 1 noname -0.2963 23 C16 7.4816 -9.9005 -0.4500 C.2 1 noname -0.0244 24 O6 -0.0332 -1.5317 5.0918 O.2 1 noname -0.2900 25 C17 -1.0632 -3.5246 5.1977 C.2 1 noname 0.0335 26 C18 8.6515 -9.3145 -0.9870 C.2 1 noname -0.0079 27 C19 7.2835 -11.2885 -0.6380 C.2 1 noname -0.0079 28 C20 -1.5862 -4.4846 4.2888 C.2 1 noname 0.0346 29 C21 -1.6962 -3.3566 6.4497 C.2 1 noname -0.0023 30 C22 9.5924 -10.0924 -1.6839 C.2 1 noname -0.0175 31 C23 8.2235 -12.0664 -1.3339 C.2 1 noname -0.0175 32 C24 -1.0563 -4.6825 3.0339 C.2 1 noname 0.0929 33 C25 -2.7092 -5.2555 4.6588 C.2 1 noname 0.0051 34 C26 -2.8202 -4.1205 6.8018 C.2 1 noname -0.0242 35 C27 9.3814 -11.4693 -1.8569 C.2 1 noname 0.0141 36 O7 -0.7463 -5.7984 2.6469 O.2 1 noname -0.2583 37 O8 -0.9123 -3.6715 2.1989 O.3 1 noname -0.2182 38 C28 -3.3252 -5.0735 5.9068 C.2 1 noname -0.0253 39 O9 10.2913 -12.2133 -2.5228 O.3 1 noname -0.2838 40 H1 7.1417 -5.6087 1.8337 H 1 noname 0.0627 41 H2 3.5957 -5.5387 5.3486 H 1 noname 0.0658 42 H3 3.5227 -2.9458 2.0387 H 1 noname 0.0658 43 H4 5.5497 -7.3826 2.0387 H 1 noname 0.0510 44 H5 7.4536 -4.1647 0.0867 H 1 noname 0.0294 45 H6 7.0796 -5.6437 -0.7841 H 1 noname 0.0294 46 H7 7.3586 -7.3456 -0.0961 H 1 noname 0.1318 47 H8 3.9647 -7.9906 0.2248 H 1 noname 0.0445 48 H9 3.5657 -6.4756 1.0138 H 1 noname 0.0445 49 H10 5.4087 -3.1627 -0.4111 H 1 noname 0.0280 50 H11 5.8686 -3.9977 -1.8981 H 1 noname 0.0280 51 H12 1.9207 -5.4366 6.8476 H 1 noname 0.2182 52 H13 1.8127 -1.5048 1.8238 H 1 noname 0.2182 53 H14 5.1816 -6.5436 -1.4210 H 1 noname 0.1222 54 H15 3.6066 -4.5606 -0.0031 H 1 noname 0.0427 55 H16 3.6336 -4.5086 -1.7610 H 1 noname 0.0427 56 H17 8.8324 -8.3165 -0.8739 H 1 noname 0.0631 57 H18 6.4475 -11.7434 -0.2660 H 1 noname 0.0631 58 H19 -1.3363 -2.6716 7.1168 H 1 noname 0.0630 59 H20 10.4334 -9.6564 -2.0628 H 1 noname 0.0650 60 H21 8.0624 -13.0663 -1.4559 H 1 noname 0.0650 61 H22 -3.0922 -5.9474 4.0129 H 1 noname 0.0631 62 H23 -3.2682 -3.9835 7.7078 H 1 noname 0.0622 63 H24 -0.5204 -3.9264 1.3390 H 1 noname 0.2216 64 H25 -4.1413 -5.6304 6.1599 H 1 noname 0.0622 65 H26 10.0683 -13.1652 -2.5928 H 1 noname 0.2181 @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 9 1 9 5 40 1 10 6 10 1 11 6 41 1 12 7 11 2 13 7 42 1 14 8 12 1 15 8 13 1 16 8 43 1 17 9 14 1 18 9 44 1 19 9 45 1 20 10 15 1 21 10 16 2 22 11 17 1 23 11 16 1 24 12 18 1 25 12 46 1 26 13 19 1 27 13 47 1 28 13 48 1 29 14 20 1 30 14 49 1 31 14 50 1 32 15 51 1 33 16 21 1 34 17 52 1 35 18 22 2 36 18 23 1 37 19 20 1 38 19 53 1 39 20 54 1 40 20 55 1 41 21 24 2 42 21 25 1 43 23 26 2 44 23 27 1 45 25 28 2 46 25 29 1 47 26 30 1 48 26 56 1 49 27 31 2 50 27 57 1 51 28 32 1 52 28 33 1 53 29 34 2 54 29 58 1 55 30 35 2 56 30 59 1 57 31 35 1 58 31 60 1 59 32 36 2 60 32 37 1 61 33 38 2 62 33 61 1 63 34 38 1 64 34 62 1 65 35 39 1 66 37 63 1 67 38 64 1 68 39 65 1 @SUBSTRUCTURE 1 noname 1