@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3206 62 65 1 SMALL USER_CHARGES @ATOM 1 O1 5.2645 -1.4896 -0.8760 O.2 1 noname -0.2568 2 C1 5.8704 -1.9136 0.0989 C.2 1 noname 0.0978 3 O2 6.5084 -1.0855 0.9249 O.3 1 noname -0.2088 4 C2 5.8944 -3.2665 0.3559 C.2 1 noname 0.0413 5 C3 6.5563 0.3104 0.6329 C.3 1 noname 0.0457 6 C4 7.1083 -3.9764 0.5629 C.2 1 noname 0.0566 7 C5 4.6643 -3.9544 0.4349 C.2 1 noname -0.0081 8 C6 7.0562 -5.3583 0.8600 C.2 1 noname 0.0518 9 C7 8.3502 -3.3624 0.4740 C.2 1 noname 0.1032 10 C8 4.6283 -5.3244 0.7370 C.2 1 noname -0.0187 11 O3 8.1921 -6.0723 1.0460 O.3 1 noname -0.2772 12 C9 5.8232 -6.0242 0.9530 C.2 1 noname 0.0021 13 O4 9.0641 -3.3773 1.4680 O.2 1 noname -0.2873 14 C10 8.8132 -2.7334 -0.6738 C.2 1 noname 0.0530 15 C11 9.3951 -1.4483 -0.5938 C.2 1 noname 0.0604 16 C12 8.7191 -3.3513 -1.9428 C.2 1 noname 0.0604 17 O5 9.4971 -0.7983 0.5881 O.3 1 noname -0.2755 18 C13 9.8671 -0.8023 -1.7487 C.2 1 noname 0.0192 19 O6 8.1771 -4.5822 -2.0827 O.3 1 noname -0.2755 20 C14 9.1911 -2.6983 -3.0937 C.2 1 noname 0.0192 21 C15 9.7740 -1.4162 -3.0146 C.2 1 noname 0.0281 22 C16 10.2470 -0.7692 -4.1426 C.2 1 noname 0.0951 23 O7 9.9509 -1.1662 -5.2625 O.2 1 noname -0.2572 24 O8 11.0279 0.3057 -4.0125 O.3 1 noname -0.2035 25 C17 11.4449 1.0507 -5.1594 C.3 1 noname 0.0844 26 C18 12.1808 2.3217 -4.7254 C.3 1 noname 0.0035 27 C19 12.4748 0.3048 -6.0234 C.3 1 noname 0.0226 28 C20 13.1707 2.5197 -5.8733 C.3 1 noname 0.0010 29 C21 11.2508 3.5377 -4.5394 C.3 1 noname -0.0213 30 N1 13.6557 1.1688 -6.1653 N.3 1 noname -0.3137 31 C22 10.3547 3.3777 -3.3763 C.2 1 noname -0.0666 32 C23 8.9657 3.2128 -3.5563 C.2 1 noname -0.0479 33 C24 10.8817 3.3928 -2.0684 C.2 1 noname -0.0479 34 C25 8.1167 3.0768 -2.4453 C.2 1 noname -0.0313 35 C26 10.0317 3.2618 -0.9563 C.2 1 noname -0.0313 36 C27 8.6466 3.1109 -1.1443 C.2 1 noname -0.0019 37 O9 7.8216 3.0069 -0.0803 O.3 1 noname -0.2861 38 H1 7.1483 0.8124 1.3970 H 1 noname 0.0536 39 H2 7.0213 0.4704 -0.3409 H 1 noname 0.0536 40 H3 5.5483 0.7284 0.6280 H 1 noname 0.0536 41 H4 3.7853 -3.4554 0.2810 H 1 noname 0.0631 42 H5 3.7323 -5.8093 0.8040 H 1 noname 0.0623 43 H6 8.0531 -7.0182 1.2591 H 1 noname 0.2182 44 H7 5.7942 -7.0202 1.1731 H 1 noname 0.0650 45 H8 9.9090 0.0886 0.5352 H 1 noname 0.2182 46 H9 10.2810 0.1276 -1.6606 H 1 noname 0.0658 47 H10 8.1451 -4.9142 -3.0046 H 1 noname 0.2182 48 H11 9.1101 -3.1662 -3.9986 H 1 noname 0.0658 49 H12 10.5828 1.3177 -5.7744 H 1 noname 0.0626 50 H13 12.7467 2.1257 -3.8124 H 1 noname 0.0346 51 H14 12.0477 0.1028 -7.0063 H 1 noname 0.0455 52 H15 12.7657 -0.6361 -5.5533 H 1 noname 0.0455 53 H16 12.6627 2.9278 -6.7493 H 1 noname 0.0431 54 H17 13.9906 3.1738 -5.5743 H 1 noname 0.0431 55 H18 11.8597 4.4317 -4.3973 H 1 noname 0.0320 56 H19 10.6698 3.6697 -5.4533 H 1 noname 0.0320 57 H20 14.2747 0.9258 -5.3883 H 1 noname 0.1223 58 H21 8.5717 3.1888 -4.4972 H 1 noname 0.0626 59 H22 11.8856 3.5068 -1.9243 H 1 noname 0.0626 60 H23 7.1127 2.9599 -2.5843 H 1 noname 0.0650 61 H24 10.4227 3.2809 -0.0143 H 1 noname 0.0650 62 H25 8.2656 3.0760 0.7906 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 38 1 8 5 39 1 9 5 40 1 10 6 8 1 11 6 9 1 12 7 10 2 13 7 41 1 14 8 11 1 15 8 12 2 16 9 13 2 17 9 14 1 18 10 12 1 19 10 42 1 20 11 43 1 21 12 44 1 22 14 15 2 23 14 16 1 24 15 17 1 25 15 18 1 26 16 19 1 27 16 20 2 28 17 45 1 29 18 21 2 30 18 46 1 31 19 47 1 32 20 21 1 33 20 48 1 34 21 22 1 35 22 23 2 36 22 24 1 37 24 25 1 38 25 26 1 39 25 27 1 40 25 49 1 41 26 28 1 42 26 29 1 43 26 50 1 44 27 30 1 45 27 51 1 46 27 52 1 47 28 30 1 48 28 53 1 49 28 54 1 50 29 31 1 51 29 55 1 52 29 56 1 53 30 57 1 54 31 32 2 55 31 33 1 56 32 34 1 57 32 58 1 58 33 35 2 59 33 59 1 60 34 36 2 61 34 60 1 62 35 36 1 63 35 61 1 64 36 37 1 65 37 62 1 @SUBSTRUCTURE 1 noname 1