@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50447627 63 67 1 SMALL USER_CHARGES @ATOM 1 S1 24.2376 -3.5923 7.1033 S 1 noname -0.0923 2 O1 25.3356 -3.5263 8.2504 O.2 1 noname -0.1947 3 O2 22.6805 -3.4452 7.3954 O.2 1 noname -0.1947 4 N1 24.6876 -2.2912 6.1303 N.3 1 noname 0.0960 5 C1 24.5226 -5.0983 6.2833 C.2 1 noname 0.0359 6 C2 24.1805 -2.0291 4.9034 C.2 1 noname 0.0433 7 C3 23.6035 -6.1563 6.4134 C.2 1 noname 0.0629 8 C4 25.6655 -5.2653 5.4804 C.2 1 noname 0.0104 9 C5 24.7175 -0.9611 4.1604 C.2 1 noname 0.0743 10 C6 23.1484 -2.7911 4.3244 C.2 1 noname 0.0050 11 C7 23.8245 -7.3733 5.7444 C.2 1 noname 0.0480 12 C8 25.8855 -6.4783 4.8064 C.2 1 noname -0.0196 13 O3 25.7134 -0.2050 4.7044 O.3 1 noname -0.2392 14 N2 24.2424 -0.7070 2.9134 N.2 1 noname -0.2206 15 C9 22.6834 -2.5191 3.0224 C.2 1 noname -0.0147 16 F1 22.9714 -8.3493 5.8735 F 1 noname -0.1634 17 C10 24.9655 -7.5333 4.9385 C.2 1 noname 0.0213 18 C11 26.2584 0.8900 3.9655 C.3 1 noname 0.0441 19 C12 23.2643 -1.4390 2.3295 C.2 1 noname 0.0113 20 C13 21.6823 -3.3240 2.4264 C.2 1 noname 0.0473 21 C14 21.8603 -4.7130 2.2195 C.2 1 noname 0.1038 22 C15 20.4742 -2.7490 2.0214 C.2 1 noname 0.0052 23 O4 22.9492 -5.2240 2.5755 O.2 1 noname -0.2739 24 N3 20.8792 -5.4979 1.6295 N.3 1 noname -0.1243 25 C16 19.4462 -3.5169 1.4295 C.2 1 noname -0.0302 26 C17 19.6601 -4.9169 1.2445 C.2 1 noname 0.0014 27 C18 21.1842 -6.9089 1.4415 C.3 1 noname 0.0225 28 C19 18.2171 -2.9309 1.0235 C.2 1 noname 0.0111 29 C20 18.5990 -5.6659 0.6765 C.2 1 noname -0.0224 30 C21 22.4591 -7.1949 0.6136 C.3 1 noname -0.0366 31 C22 21.3481 -7.6849 2.7636 C.3 1 noname -0.0366 32 N4 17.2590 -3.7159 0.4796 N.2 1 noname -0.2780 33 C23 17.8470 -1.5068 1.1256 C.3 1 noname 0.0360 34 C24 17.4039 -5.0428 0.2986 C.2 1 noname 0.0258 35 C25 23.3271 -8.1219 1.4737 C.3 1 noname -0.0517 36 C26 22.3421 -8.7979 2.4276 C.3 1 noname -0.0517 37 N5 16.3979 -5.7448 -0.2403 N.3 1 noname -0.1187 38 H1 25.3775 -1.6991 6.4684 H 1 noname 0.1507 39 H2 22.7735 -6.0353 6.9955 H 1 noname 0.0670 40 H3 26.3345 -4.5002 5.3824 H 1 noname 0.0639 41 H4 22.7364 -3.5631 4.8485 H 1 noname 0.0648 42 H5 26.7135 -6.5952 4.2215 H 1 noname 0.0624 43 H6 25.1274 -8.4123 4.4465 H 1 noname 0.0653 44 H7 27.0414 1.3630 4.5576 H 1 noname 0.0535 45 H8 26.6884 0.5350 3.0275 H 1 noname 0.0535 46 H9 25.4804 1.6260 3.7535 H 1 noname 0.0535 47 H10 22.9593 -1.2009 1.3845 H 1 noname 0.0846 48 H11 20.3452 -1.7489 2.1715 H 1 noname 0.0638 49 H12 20.4061 -7.4409 0.9066 H 1 noname 0.0476 50 H13 18.6650 -6.6689 0.5306 H 1 noname 0.0673 51 H14 22.1861 -7.7108 -0.3073 H 1 noname 0.0283 52 H15 23.0071 -6.2868 0.3596 H 1 noname 0.0283 53 H16 20.3950 -8.1009 3.0937 H 1 noname 0.0283 54 H17 21.7631 -7.0578 3.5516 H 1 noname 0.0283 55 H18 16.9480 -1.4198 1.7356 H 1 noname 0.0296 56 H19 17.6300 -1.1278 0.1266 H 1 noname 0.0296 57 H20 18.6210 -0.8857 1.5657 H 1 noname 0.0296 58 H21 24.0431 -7.5298 2.0457 H 1 noname 0.0267 59 H22 23.8531 -8.8558 0.8627 H 1 noname 0.0267 60 H23 21.8270 -9.6119 1.9147 H 1 noname 0.0267 61 H24 22.8431 -9.1718 3.3197 H 1 noname 0.0267 62 H25 16.4858 -6.7008 -0.3752 H 1 noname 0.1257 63 H26 15.5788 -5.2908 -0.4932 H 1 noname 0.1257 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 38 1 7 5 7 2 8 5 8 1 9 6 9 2 10 6 10 1 11 7 11 1 12 7 39 1 13 8 12 2 14 8 40 1 15 9 13 1 16 9 14 1 17 10 15 2 18 10 41 1 19 11 16 1 20 11 17 2 21 12 17 1 22 12 42 1 23 13 18 1 24 14 19 2 25 15 20 1 26 15 19 1 27 17 43 1 28 18 44 1 29 18 45 1 30 18 46 1 31 19 47 1 32 20 21 1 33 20 22 2 34 21 23 2 35 21 24 1 36 22 25 1 37 22 48 1 38 24 26 1 39 24 27 1 40 25 28 1 41 25 26 2 42 26 29 1 43 27 30 1 44 27 31 1 45 27 49 1 46 28 32 2 47 28 33 1 48 29 34 2 49 29 50 1 50 30 35 1 51 30 51 1 52 30 52 1 53 31 36 1 54 31 53 1 55 31 54 1 56 32 34 1 57 33 55 1 58 33 56 1 59 33 57 1 60 34 37 1 61 35 36 1 62 35 58 1 63 35 59 1 64 36 60 1 65 36 61 1 66 37 62 1 67 37 63 1 @SUBSTRUCTURE 1 noname 1