@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3247 79 83 1 SMALL USER_CHARGES @ATOM 1 O1 5.8399 -3.3595 -0.3532 O.2 1 noname -0.2566 2 C1 6.3188 -3.9194 0.6227 C.2 1 noname 0.0986 3 O2 6.7948 -3.2164 1.6507 O.3 1 noname -0.2062 4 C2 6.2718 -5.2913 0.6997 C.2 1 noname 0.0413 5 C3 6.6247 -1.7964 1.6667 C.3 1 noname 0.0596 6 C4 7.4387 -6.1012 0.7007 C.2 1 noname 0.0567 7 C5 5.0018 -5.9022 0.7647 C.2 1 noname -0.0080 8 C6 7.3197 -1.1874 2.8957 C.3 1 noname -0.0172 9 C7 7.3016 -7.5081 0.7578 C.2 1 noname 0.0518 10 C8 8.7116 -5.5642 0.6158 C.2 1 noname 0.1032 11 C9 4.8808 -7.2991 0.8298 C.2 1 noname -0.0186 12 C10 7.1126 0.3365 2.9217 C.3 1 noname -0.0482 13 C11 6.7937 -1.8124 4.2006 C.3 1 noname -0.0482 14 O3 8.3925 -8.3100 0.7568 O.3 1 noname -0.2772 15 C12 6.0306 -8.1010 0.8258 C.2 1 noname 0.0022 16 O4 9.3295 -5.7451 -0.4240 O.2 1 noname -0.2873 17 C13 9.3135 -4.8502 1.6418 C.2 1 noname 0.0530 18 C14 7.8476 0.9445 4.1257 C.3 1 noname -0.0529 19 C15 7.5016 -1.1953 5.4176 C.3 1 noname -0.0529 20 C16 9.9415 -3.6152 1.3638 C.2 1 noname 0.0604 21 C17 9.3125 -5.3201 2.9758 C.2 1 noname 0.0604 22 C18 7.3275 0.3306 5.4347 C.3 1 noname -0.0533 23 O5 9.9454 -3.1032 0.1110 O.3 1 noname -0.2755 24 C19 10.5464 -2.8712 2.3908 C.2 1 noname 0.0193 25 O6 8.7385 -6.5000 3.3058 O.3 1 noname -0.2755 26 C20 9.9104 -4.5661 3.9988 C.2 1 noname 0.0193 27 C21 10.5243 -3.3271 3.7238 C.2 1 noname 0.0281 28 C22 11.0633 -2.5601 4.7378 C.2 1 noname 0.0954 29 O7 11.4132 -3.0850 5.7868 O.2 1 noname -0.2571 30 O8 11.1062 -1.2311 4.6069 O.3 1 noname -0.2025 31 C23 11.6332 -0.4141 5.6579 C.3 1 noname 0.0970 32 C24 13.1601 -0.4250 5.7149 C.3 1 noname 0.0550 33 C25 11.3221 1.0688 5.4240 C.3 1 noname 0.0239 34 N1 13.6510 -1.5699 6.3950 N.3 1 noname -0.0732 35 C26 13.4370 0.8908 6.4450 C.3 1 noname 0.0138 36 N2 12.4670 1.8548 5.9100 N.3 1 noname -0.3123 37 C27 14.9659 -1.8489 6.5490 C.2 1 noname 0.0096 38 O9 15.8038 -1.0329 6.0991 O.2 1 noname -0.2963 39 C28 15.3898 -3.0378 7.1910 C.2 1 noname -0.0244 40 C29 14.4748 -4.0727 7.4970 C.2 1 noname -0.0079 41 C30 16.7487 -3.2247 7.5340 C.2 1 noname -0.0079 42 C31 14.9038 -5.2536 8.1261 C.2 1 noname -0.0175 43 C32 17.1796 -4.4056 8.1631 C.2 1 noname -0.0175 44 C33 16.2566 -5.4215 8.4591 C.2 1 noname 0.0141 45 O10 16.6656 -6.5594 9.0611 O.3 1 noname -0.2838 46 H1 7.0647 -1.3664 0.7658 H 1 noname 0.0576 47 H2 5.5607 -1.5574 1.6947 H 1 noname 0.0576 48 H3 4.1558 -5.3302 0.7618 H 1 noname 0.0631 49 H4 8.3866 -1.3843 2.8197 H 1 noname 0.0326 50 H5 3.9568 -7.7300 0.8769 H 1 noname 0.0623 51 H6 6.0486 0.5635 2.9917 H 1 noname 0.0270 52 H7 7.5105 0.7735 2.0058 H 1 noname 0.0270 53 H8 5.7197 -1.6403 4.2807 H 1 noname 0.0270 54 H9 6.9816 -2.8862 4.1907 H 1 noname 0.0270 55 H10 8.1975 -9.2690 0.7999 H 1 noname 0.2182 56 H11 5.9406 -9.1159 0.8698 H 1 noname 0.0650 57 H12 8.9145 0.7446 4.0318 H 1 noname 0.0267 58 H13 7.6865 2.0225 4.1428 H 1 noname 0.0267 59 H14 8.5645 -1.4353 5.3777 H 1 noname 0.0267 60 H15 7.0796 -1.6163 6.3307 H 1 noname 0.0267 61 H16 7.8855 0.7467 6.2737 H 1 noname 0.0266 62 H17 6.2716 0.5747 5.5557 H 1 noname 0.0266 63 H18 10.3953 -2.2372 0.0200 H 1 noname 0.2182 64 H19 10.9833 -1.9752 2.1659 H 1 noname 0.0658 65 H20 8.7884 -6.7280 4.2578 H 1 noname 0.2182 66 H21 9.8864 -4.9220 4.9558 H 1 noname 0.0658 67 H22 11.2161 -0.7060 6.6239 H 1 noname 0.0640 68 H23 13.5620 -0.3770 4.7000 H 1 noname 0.0510 69 H24 11.1931 1.2588 4.3591 H 1 noname 0.0455 70 H25 10.4141 1.3508 5.9580 H 1 noname 0.0455 71 H26 13.0019 -2.2079 6.7310 H 1 noname 0.1318 72 H27 13.2690 0.7669 7.5160 H 1 noname 0.0445 73 H28 14.4569 1.2329 6.2670 H 1 noname 0.0445 74 H29 12.9010 2.2568 5.0761 H 1 noname 0.1223 75 H30 13.4858 -3.9786 7.2611 H 1 noname 0.0631 76 H31 17.4376 -2.4977 7.3281 H 1 noname 0.0631 77 H32 14.2307 -5.9895 8.3391 H 1 noname 0.0650 78 H33 18.1646 -4.5226 8.4031 H 1 noname 0.0650 79 H34 17.6255 -6.5944 9.2572 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 46 1 9 5 47 1 10 6 9 1 11 6 10 1 12 7 11 2 13 7 48 1 14 8 12 1 15 8 13 1 16 8 49 1 17 9 14 1 18 9 15 2 19 10 16 2 20 10 17 1 21 11 15 1 22 11 50 1 23 12 18 1 24 12 51 1 25 12 52 1 26 13 19 1 27 13 53 1 28 13 54 1 29 14 55 1 30 15 56 1 31 17 20 2 32 17 21 1 33 18 22 1 34 18 57 1 35 18 58 1 36 19 22 1 37 19 59 1 38 19 60 1 39 20 23 1 40 20 24 1 41 21 25 1 42 21 26 2 43 22 61 1 44 22 62 1 45 23 63 1 46 24 27 2 47 24 64 1 48 25 65 1 49 26 27 1 50 26 66 1 51 27 28 1 52 28 29 2 53 28 30 1 54 30 31 1 55 31 32 1 56 31 33 1 57 31 67 1 58 32 34 1 59 32 35 1 60 32 68 1 61 33 36 1 62 33 69 1 63 33 70 1 64 34 37 1 65 34 71 1 66 35 36 1 67 35 72 1 68 35 73 1 69 36 74 1 70 37 38 2 71 37 39 1 72 39 40 2 73 39 41 1 74 40 42 1 75 40 75 1 76 41 43 2 77 41 76 1 78 42 44 2 79 42 77 1 80 43 44 1 81 43 78 1 82 44 45 1 83 45 79 1 @SUBSTRUCTURE 1 noname 1