@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3185 68 71 1 SMALL USER_CHARGES @ATOM 1 S1 13.0530 -9.8455 -4.5153 S 1 noname -0.1175 2 O1 12.7390 -11.1525 -5.3632 O.2 1 noname -0.1983 3 O2 14.2960 -9.6784 -3.5362 O.2 1 noname -0.1983 4 N1 13.1460 -8.6754 -5.7193 N.3 1 noname 0.0026 5 C1 11.5860 -9.4974 -3.6532 C.2 1 noname 0.0191 6 C2 13.8839 -7.4773 -5.5472 C.3 1 noname 0.0528 7 C3 10.3979 -9.2394 -4.3632 C.2 1 noname 0.0118 8 C4 11.5729 -9.4754 -2.2461 C.2 1 noname 0.0118 9 C5 12.9179 -6.2843 -5.6092 C.3 1 noname 0.0737 10 C6 14.9529 -7.3513 -6.6522 C.3 1 noname -0.0088 11 C7 9.2068 -8.9563 -3.6731 C.2 1 noname -0.0364 12 C8 10.3799 -9.2004 -1.5541 C.2 1 noname -0.0364 13 O3 12.0678 -6.3172 -4.4611 O.3 1 noname -0.2059 14 C9 15.9539 -8.4383 -6.5991 C.2 1 noname -0.0661 15 C10 9.1978 -8.9383 -2.2681 C.2 1 noname -0.0308 16 C11 11.1087 -5.4032 -4.3081 C.2 1 noname 0.0943 17 C12 16.8188 -8.5532 -5.4921 C.2 1 noname -0.0476 18 C13 16.0578 -9.3702 -7.6511 C.2 1 noname -0.0476 19 O4 10.8397 -4.6431 -5.2291 O.2 1 noname -0.2574 20 C14 10.4157 -5.3361 -3.1150 C.2 1 noname 0.0281 21 C15 17.7718 -9.5842 -5.4360 C.2 1 noname -0.0312 22 C16 17.0108 -10.4022 -7.5971 C.2 1 noname -0.0312 23 C17 9.1086 -4.8070 -3.0580 C.2 1 noname 0.0192 24 C18 11.0026 -5.8031 -1.9219 C.2 1 noname 0.0192 25 C19 17.8698 -10.5092 -6.4890 C.2 1 noname -0.0019 26 C20 8.4045 -4.7520 -1.8439 C.2 1 noname 0.0604 27 C21 10.3036 -5.7520 -0.7039 C.2 1 noname 0.0604 28 O5 18.7887 -11.4981 -6.4310 O.3 1 noname -0.2861 29 O6 7.1565 -4.2310 -1.8429 O.3 1 noname -0.2755 30 C22 8.9935 -5.2280 -0.6508 C.2 1 noname 0.0529 31 O7 10.9045 -6.2340 0.4091 O.3 1 noname -0.2755 32 C23 8.3134 -5.1809 0.5541 C.2 1 noname 0.1031 33 O8 8.8354 -4.6229 1.5092 O.2 1 noname -0.2873 34 C24 7.1104 -5.8319 0.7602 C.2 1 noname 0.0562 35 C25 7.1183 -7.2419 0.8712 C.2 1 noname 0.0517 36 C26 5.8783 -5.1289 0.8692 C.2 1 noname 0.0411 37 O9 8.2753 -7.9389 0.7912 O.3 1 noname -0.2772 38 C27 5.9223 -7.9499 1.0733 C.2 1 noname 0.0017 39 C28 5.7913 -3.7518 0.7733 C.2 1 noname 0.0947 40 C29 4.6873 -5.8598 1.0703 C.2 1 noname -0.0086 41 C30 4.7062 -7.2598 1.1713 C.2 1 noname -0.0188 42 O10 4.8642 -3.2137 0.1853 O.2 1 noname -0.2580 43 O11 6.6803 -2.9567 1.3374 O.3 1 noname -0.2180 44 H1 12.6709 -8.8254 -6.5502 H 1 noname 0.1446 45 H2 14.3649 -7.4703 -4.5682 H 1 noname 0.0506 46 H3 10.4018 -9.2553 -5.3832 H 1 noname 0.0639 47 H4 12.4299 -9.6604 -1.7261 H 1 noname 0.0639 48 H5 13.4868 -5.3542 -5.6061 H 1 noname 0.0590 49 H6 12.3208 -6.3392 -6.5222 H 1 noname 0.0590 50 H7 14.4489 -7.3463 -7.6201 H 1 noname 0.0333 51 H8 15.4699 -6.3972 -6.5381 H 1 noname 0.0333 52 H9 8.3488 -8.7653 -4.1911 H 1 noname 0.0623 53 H10 10.3748 -9.1813 -0.5340 H 1 noname 0.0623 54 H11 8.3338 -8.7292 -1.7660 H 1 noname 0.0622 55 H12 16.7558 -7.8862 -4.7210 H 1 noname 0.0626 56 H13 15.4378 -9.3012 -8.4591 H 1 noname 0.0626 57 H14 18.3938 -9.6612 -4.6299 H 1 noname 0.0650 58 H15 17.0777 -11.0722 -8.3641 H 1 noname 0.0650 59 H16 8.6635 -4.4600 -3.9089 H 1 noname 0.0658 60 H17 11.9466 -6.1930 -1.9369 H 1 noname 0.0658 61 H18 18.7877 -12.1031 -7.2009 H 1 noname 0.2181 62 H19 6.8354 -3.9269 -2.7178 H 1 noname 0.2182 63 H20 11.8095 -6.5820 0.2711 H 1 noname 0.2182 64 H21 8.1803 -8.9068 0.9043 H 1 noname 0.2182 65 H22 5.9352 -8.9668 1.1493 H 1 noname 0.0650 66 H23 3.7922 -5.3718 1.1474 H 1 noname 0.0631 67 H24 3.8371 -7.7738 1.3183 H 1 noname 0.0623 68 H25 6.5052 -2.0047 1.1924 H 1 noname 0.2216 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 44 1 7 5 7 2 8 5 8 1 9 6 9 1 10 6 10 1 11 6 45 1 12 7 11 1 13 7 46 1 14 8 12 2 15 8 47 1 16 9 13 1 17 9 48 1 18 9 49 1 19 10 14 1 20 10 50 1 21 10 51 1 22 11 15 2 23 11 52 1 24 12 15 1 25 12 53 1 26 13 16 1 27 14 17 2 28 14 18 1 29 15 54 1 30 16 19 2 31 16 20 1 32 17 21 1 33 17 55 1 34 18 22 2 35 18 56 1 36 20 23 2 37 20 24 1 38 21 25 2 39 21 57 1 40 22 25 1 41 22 58 1 42 23 26 1 43 23 59 1 44 24 27 2 45 24 60 1 46 25 28 1 47 26 29 1 48 26 30 2 49 27 31 1 50 27 30 1 51 28 61 1 52 29 62 1 53 30 32 1 54 31 63 1 55 32 33 2 56 32 34 1 57 34 35 2 58 34 36 1 59 35 37 1 60 35 38 1 61 36 39 1 62 36 40 2 63 37 64 1 64 38 41 2 65 38 65 1 66 39 42 2 67 39 43 1 68 40 41 1 69 40 66 1 70 41 67 1 71 43 68 1 @SUBSTRUCTURE 1 noname 1