@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3246 72 75 1 SMALL USER_CHARGES @ATOM 1 O1 5.8834 -3.4217 1.8414 O.2 1 noname -0.2566 2 C1 6.6133 -4.0616 1.0935 C.2 1 noname 0.0986 3 O2 7.4473 -3.4206 0.2725 O.3 1 noname -0.2062 4 C2 6.5393 -5.4436 1.0655 C.2 1 noname 0.0413 5 C3 7.4882 -1.9935 0.2586 C.3 1 noname 0.0590 6 C4 7.6902 -6.2655 0.9066 C.2 1 noname 0.0567 7 C5 5.2712 -6.0565 1.1795 C.2 1 noname -0.0080 8 C6 8.5472 -1.5095 -0.7463 C.3 1 noname -0.0228 9 C7 7.5421 -7.6714 0.8646 C.2 1 noname 0.0518 10 C8 8.9602 -5.7215 0.8166 C.2 1 noname 0.1032 11 C9 5.1362 -7.4524 1.1336 C.2 1 noname -0.0186 12 C10 8.4911 0.0205 -0.8653 C.3 1 noname -0.0606 13 C11 9.9541 -1.9444 -0.3072 C.3 1 noname -0.0606 14 O3 8.6201 -8.4794 0.7247 O.3 1 noname -0.2772 15 C12 6.2721 -8.2584 0.9757 C.2 1 noname 0.0022 16 O4 9.3541 -5.0404 1.7537 O.2 1 noname -0.2873 17 C13 9.7771 -5.8594 -0.2952 C.2 1 noname 0.0530 18 C14 9.2991 -5.5934 -1.5992 C.2 1 noname 0.0604 19 C15 11.1301 -6.2324 -0.1352 C.2 1 noname 0.0604 20 O5 8.0150 -5.2263 -1.8161 O.3 1 noname -0.2755 21 C16 10.1610 -5.6773 -2.7041 C.2 1 noname 0.0193 22 O6 11.6300 -6.5163 1.0898 O.3 1 noname -0.2755 23 C17 11.9880 -6.3093 -1.2461 C.2 1 noname 0.0193 24 C18 11.5200 -6.0212 -2.5451 C.2 1 noname 0.0281 25 C19 12.3849 -6.0252 -3.6261 C.2 1 noname 0.0954 26 O7 11.9829 -5.7632 -4.7520 O.2 1 noname -0.2571 27 O8 13.6999 -6.1682 -3.4430 O.3 1 noname -0.2025 28 C20 14.5698 -5.2601 -4.1250 C.3 1 noname 0.0970 29 C21 14.4778 -3.8521 -3.5409 C.3 1 noname 0.0550 30 C22 16.0508 -5.5951 -3.9209 C.3 1 noname 0.0239 31 N1 13.3127 -3.1751 -3.9889 N.3 1 noname -0.0732 32 C23 15.7978 -3.2500 -4.0239 C.3 1 noname 0.0138 33 N2 16.7918 -4.3220 -3.8639 N.3 1 noname -0.3123 34 C24 12.9407 -1.9570 -3.5369 C.2 1 noname 0.0096 35 O9 13.6956 -1.3479 -2.7438 O.2 1 noname -0.2963 36 C25 11.6996 -1.3950 -3.9098 C.2 1 noname -0.0244 37 C26 10.6216 -2.2179 -4.3078 C.2 1 noname -0.0079 38 C27 11.5006 0.0040 -3.8697 C.2 1 noname -0.0079 39 C28 9.3785 -1.6599 -4.6507 C.2 1 noname -0.0175 40 C29 10.2605 0.5640 -4.2197 C.2 1 noname -0.0175 41 C30 9.1964 -0.2678 -4.6057 C.2 1 noname 0.0141 42 O10 7.9974 0.2621 -4.9306 O.3 1 noname -0.2838 43 H1 6.5102 -1.6085 -0.0363 H 1 noname 0.0575 44 H2 7.7352 -1.6195 1.2546 H 1 noname 0.0575 45 H3 4.4342 -5.4825 1.2916 H 1 noname 0.0631 46 H4 8.3331 -1.9464 -1.7222 H 1 noname 0.0320 47 H5 4.2131 -7.8794 1.2156 H 1 noname 0.0623 48 H6 9.2621 0.3656 -1.5532 H 1 noname 0.0234 49 H7 7.5141 0.3226 -1.2442 H 1 noname 0.0234 50 H8 8.6541 0.4755 0.1127 H 1 noname 0.0234 51 H9 10.6891 -1.6074 -1.0392 H 1 noname 0.0234 52 H10 10.1911 -1.5114 0.6657 H 1 noname 0.0234 53 H11 9.9981 -3.0294 -0.2342 H 1 noname 0.0234 54 H12 8.4161 -9.4383 0.7168 H 1 noname 0.2182 55 H13 6.1720 -9.2734 0.9447 H 1 noname 0.0650 56 H14 7.7899 -5.0492 -2.7531 H 1 noname 0.2182 57 H15 9.7940 -5.4633 -3.6331 H 1 noname 0.0658 58 H16 12.5790 -6.7592 1.1009 H 1 noname 0.2182 59 H17 12.9659 -6.5633 -1.1001 H 1 noname 0.0658 60 H18 14.3598 -5.2401 -5.1969 H 1 noname 0.0640 61 H19 14.4818 -3.9161 -2.4499 H 1 noname 0.0510 62 H20 16.1857 -6.1290 -2.9799 H 1 noname 0.0455 63 H21 16.4148 -6.2091 -4.7459 H 1 noname 0.0455 64 H22 12.7217 -3.6410 -4.6029 H 1 noname 0.1318 65 H23 15.7217 -2.9790 -5.0778 H 1 noname 0.0445 66 H24 16.0717 -2.3760 -3.4328 H 1 noname 0.0445 67 H25 17.1367 -4.2450 -2.9048 H 1 noname 0.1223 68 H26 10.7295 -3.2329 -4.3407 H 1 noname 0.0631 69 H27 12.2595 0.6240 -3.5817 H 1 noname 0.0631 70 H28 8.6074 -2.2669 -4.9287 H 1 noname 0.0650 71 H29 10.1325 1.5751 -4.1846 H 1 noname 0.0650 72 H30 7.9534 1.2402 -4.8726 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 43 1 9 5 44 1 10 6 9 1 11 6 10 1 12 7 11 2 13 7 45 1 14 8 12 1 15 8 13 1 16 8 46 1 17 9 14 1 18 9 15 2 19 10 16 2 20 10 17 1 21 11 15 1 22 11 47 1 23 12 48 1 24 12 49 1 25 12 50 1 26 13 51 1 27 13 52 1 28 13 53 1 29 14 54 1 30 15 55 1 31 17 18 2 32 17 19 1 33 18 20 1 34 18 21 1 35 19 22 1 36 19 23 2 37 20 56 1 38 21 24 2 39 21 57 1 40 22 58 1 41 23 24 1 42 23 59 1 43 24 25 1 44 25 26 2 45 25 27 1 46 27 28 1 47 28 29 1 48 28 30 1 49 28 60 1 50 29 31 1 51 29 32 1 52 29 61 1 53 30 33 1 54 30 62 1 55 30 63 1 56 31 34 1 57 31 64 1 58 32 33 1 59 32 65 1 60 32 66 1 61 33 67 1 62 34 35 2 63 34 36 1 64 36 37 2 65 36 38 1 66 37 39 1 67 37 68 1 68 38 40 2 69 38 69 1 70 39 41 2 71 39 70 1 72 40 41 1 73 40 71 1 74 41 42 1 75 42 72 1 @SUBSTRUCTURE 1 noname 1