@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3253 67 70 1 SMALL USER_CHARGES @ATOM 1 O1 5.9554 -2.6243 -0.3496 O.2 1 noname -0.2566 2 C1 5.9434 -3.2183 0.7184 C.2 1 noname 0.0985 3 O2 5.9264 -2.5662 1.8805 O.3 1 noname -0.2066 4 C2 5.9694 -4.5893 0.7244 C.2 1 noname 0.0413 5 C3 5.9553 -1.1381 1.8806 C.3 1 noname 0.0539 6 C4 7.1814 -5.3223 0.6215 C.2 1 noname 0.0567 7 C5 4.7412 -5.2724 0.8325 C.2 1 noname -0.0081 8 C6 5.9763 -0.6301 3.3247 C.3 1 noname -0.0409 9 C7 7.1283 -6.7354 0.6226 C.2 1 noname 0.0518 10 C8 8.4184 -4.6982 0.5356 C.2 1 noname 0.1032 11 C9 4.7052 -6.6744 0.8345 C.2 1 noname -0.0186 12 O3 8.2623 -7.4713 0.5376 O.3 1 noname -0.2772 13 C10 5.8972 -7.4054 0.7286 C.2 1 noname 0.0022 14 O4 9.1113 -4.9072 -0.4503 O.2 1 noname -0.2873 15 C11 8.8864 -3.8352 1.5107 C.2 1 noname 0.0530 16 C12 8.9633 -4.2371 2.8618 C.2 1 noname 0.0604 17 C13 9.2573 -2.5151 1.1717 C.2 1 noname 0.0604 18 O5 8.6303 -5.4942 3.2368 O.3 1 noname -0.2755 19 C14 9.3663 -3.3270 3.8519 C.2 1 noname 0.0192 20 O6 9.1893 -2.0860 -0.1092 O.3 1 noname -0.2755 21 C15 9.6533 -1.6070 2.1697 C.2 1 noname 0.0192 22 C16 9.6903 -1.9929 3.5269 C.2 1 noname 0.0281 23 C17 9.9652 -1.0778 4.5280 C.2 1 noname 0.0951 24 O7 10.4602 0.0111 4.2740 O.2 1 noname -0.2572 25 O8 9.5461 -1.3328 5.7671 O.3 1 noname -0.2035 26 C18 9.0171 -0.2747 6.5662 C.3 1 noname 0.0834 27 C19 8.1750 -0.8277 7.7223 C.3 1 noname 0.0413 28 C20 10.0991 0.5513 7.2692 C.3 1 noname -0.0245 29 N1 6.8969 -1.2706 7.2803 N.3 1 noname -0.0742 30 C21 8.0739 0.3803 8.6584 C.3 1 noname -0.0347 31 C22 9.4390 1.0773 8.5533 C.3 1 noname -0.0492 32 C23 6.7028 -2.4606 6.6623 C.2 1 noname 0.0093 33 O9 7.6658 -3.2566 6.5694 O.2 1 noname -0.2963 34 C24 5.4537 -2.8006 6.0983 C.2 1 noname -0.0244 35 C25 5.3787 -3.7486 5.0513 C.2 1 noname -0.0079 36 C26 4.2596 -2.1886 6.5414 C.2 1 noname -0.0079 37 C27 4.1456 -4.0696 4.4593 C.2 1 noname -0.0175 38 C28 3.0255 -2.5095 5.9484 C.2 1 noname -0.0175 39 C29 2.9685 -3.4485 4.9054 C.2 1 noname 0.0141 40 O10 1.7874 -3.7584 4.3264 O.3 1 noname -0.2838 41 H1 6.8483 -0.7830 1.3646 H 1 noname 0.0570 42 H2 5.0692 -0.7491 1.3756 H 1 noname 0.0570 43 H3 3.8662 -4.7493 0.9106 H 1 noname 0.0631 44 H4 6.0523 0.4579 3.3257 H 1 noname 0.0254 45 H5 5.0572 -0.9270 3.8277 H 1 noname 0.0254 46 H6 6.8333 -1.0521 3.8507 H 1 noname 0.0254 47 H7 3.8121 -7.1624 0.9136 H 1 noname 0.0623 48 H8 8.1243 -8.4403 0.5446 H 1 noname 0.2182 49 H9 5.8681 -8.4254 0.7316 H 1 noname 0.0650 50 H10 8.7042 -5.6671 4.1989 H 1 noname 0.2182 51 H11 9.4003 -3.6380 4.8230 H 1 noname 0.0658 52 H12 9.4573 -1.1539 -0.2462 H 1 noname 0.2182 53 H13 9.8823 -0.6479 1.9068 H 1 noname 0.0658 54 H14 8.3910 0.3863 5.9612 H 1 noname 0.0626 55 H15 8.7150 -1.6277 8.2354 H 1 noname 0.0496 56 H16 10.4341 1.3713 6.6333 H 1 noname 0.0294 57 H17 10.9431 -0.0906 7.5253 H 1 noname 0.0294 58 H18 6.1398 -0.6766 7.3923 H 1 noname 0.1317 59 H19 7.2929 1.0584 8.3114 H 1 noname 0.0283 60 H20 7.8689 0.0673 9.6825 H 1 noname 0.0283 61 H21 10.0570 0.8244 9.4164 H 1 noname 0.0268 62 H22 9.3049 2.1584 8.5014 H 1 noname 0.0268 63 H23 6.2257 -4.2016 4.7034 H 1 noname 0.0631 64 H24 4.2786 -1.5015 7.2964 H 1 noname 0.0631 65 H25 4.1076 -4.7506 3.7014 H 1 noname 0.0650 66 H26 2.1725 -2.0565 6.2765 H 1 noname 0.0650 67 H27 1.0143 -3.2804 4.6945 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 41 1 9 5 42 1 10 6 9 1 11 6 10 1 12 7 11 2 13 7 43 1 14 8 44 1 15 8 45 1 16 8 46 1 17 9 12 1 18 9 13 2 19 10 14 2 20 10 15 1 21 11 13 1 22 11 47 1 23 12 48 1 24 13 49 1 25 15 16 2 26 15 17 1 27 16 18 1 28 16 19 1 29 17 20 1 30 17 21 2 31 18 50 1 32 19 22 2 33 19 51 1 34 20 52 1 35 21 22 1 36 21 53 1 37 22 23 1 38 23 24 2 39 23 25 1 40 25 26 1 41 26 27 1 42 26 28 1 43 26 54 1 44 27 29 1 45 27 30 1 46 27 55 1 47 28 31 1 48 28 56 1 49 28 57 1 50 29 32 1 51 29 58 1 52 30 31 1 53 30 59 1 54 30 60 1 55 31 61 1 56 31 62 1 57 32 33 2 58 32 34 1 59 34 35 2 60 34 36 1 61 35 37 1 62 35 63 1 63 36 38 2 64 36 64 1 65 37 39 2 66 37 65 1 67 38 39 1 68 38 66 1 69 39 40 1 70 40 67 1 @SUBSTRUCTURE 1 noname 1