@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444593 67 72 1 SMALL USER_CHARGES @ATOM 1 O1 19.3391 -7.1555 1.6752 O.2 1 noname -0.2841 2 C1 18.3461 -7.9115 1.6393 C.2 1 noname 0.0797 3 N1 18.4140 -9.1914 2.0033 N.3 1 noname 0.0800 4 C2 17.0840 -7.6544 1.0863 C.2 1 noname 0.0955 5 C3 17.2550 -9.7884 1.7353 C.2 1 noname 0.0726 6 C4 16.7050 -6.4884 0.3753 C.2 1 noname 0.0512 7 C5 16.3570 -8.8484 1.2094 C.2 1 noname 0.0757 8 O2 17.0249 -10.9894 1.9994 O.2 1 noname -0.2859 9 N2 15.7449 -6.5023 -0.5735 N.2 1 noname -0.2783 10 C6 17.2010 -5.1823 0.4014 C.2 1 noname 0.0237 11 C7 14.9879 -9.1303 0.9324 C.2 1 noname -0.0134 12 N3 15.6139 -5.3333 -1.1215 N.3 1 noname 0.0255 13 C8 16.4839 -4.4823 -0.5615 C.2 1 noname 0.0854 14 C9 18.1499 -4.4942 1.1794 C.2 1 noname -0.0114 15 C10 13.8539 -8.3153 1.0164 C.2 1 noname -0.0225 16 C11 14.4889 -10.3813 0.5604 C.2 1 noname -0.0761 17 C12 14.6818 -5.0402 -2.1495 C.3 1 noname -0.0166 18 N4 16.7019 -3.1652 -0.7985 N.2 1 noname -0.2392 19 C13 18.3729 -3.1272 0.9255 C.2 1 noname -0.0445 20 C14 12.7468 -9.0862 0.6455 C.2 1 noname -0.0793 21 C15 13.6728 -6.9962 1.4795 C.2 1 noname -0.0369 22 N5 13.1558 -10.3383 0.3605 N.3 1 noname -0.0450 23 C16 13.5618 -4.1262 -1.6244 C.3 1 noname -0.0224 24 C17 17.6318 -2.4791 -0.0824 C.2 1 noname 0.0048 25 C18 11.4488 -8.5422 0.6535 C.2 1 noname -0.0421 26 C19 12.3778 -6.4462 1.4945 C.2 1 noname -0.0535 27 C20 12.3477 -11.4443 -0.0564 C.3 1 noname -0.0547 28 C21 12.4667 -3.9082 -2.6844 C.3 1 noname 0.0000 29 C22 11.2717 -7.2121 1.0776 C.2 1 noname -0.0508 30 C23 12.7807 -11.9452 -1.4443 C.3 1 noname -0.0464 31 C24 12.4147 -12.5932 0.9646 C.3 1 noname -0.0464 32 N6 11.9637 -5.1701 -3.2704 N.3 1 noname -0.2986 33 C25 10.9996 -4.8591 -4.3453 C.3 1 noname 0.0219 34 C26 11.3176 -6.0261 -2.2523 C.3 1 noname 0.0219 35 C27 10.4906 -6.1570 -4.9873 C.3 1 noname 0.0595 36 C28 10.7896 -7.3151 -2.8983 C.3 1 noname 0.0595 37 O3 9.9215 -6.9890 -3.9802 O.3 1 noname -0.3786 38 H1 19.1940 -9.6254 2.3804 H 1 noname 0.1407 39 H2 18.6599 -4.9572 1.9285 H 1 noname 0.0631 40 H3 15.0588 -11.2173 0.4225 H 1 noname 0.0798 41 H4 15.1908 -4.5582 -2.9854 H 1 noname 0.0491 42 H5 14.2438 -5.9752 -2.5014 H 1 noname 0.0491 43 H6 19.0598 -2.6082 1.4736 H 1 noname 0.0639 44 H7 14.4588 -6.4432 1.8155 H 1 noname 0.0629 45 H8 13.1207 -4.5702 -0.7323 H 1 noname 0.0296 46 H9 13.9828 -3.1581 -1.3544 H 1 noname 0.0296 47 H10 17.7868 -1.4881 -0.2714 H 1 noname 0.0839 48 H11 10.6437 -9.1022 0.3746 H 1 noname 0.0642 49 H12 12.2377 -5.4871 1.8166 H 1 noname 0.0622 50 H13 11.3027 -11.1432 -0.1343 H 1 noname 0.0503 51 H14 11.6437 -3.3561 -2.2283 H 1 noname 0.0431 52 H15 12.8937 -3.2971 -3.4814 H 1 noname 0.0431 53 H16 10.3366 -6.8051 1.0937 H 1 noname 0.0623 54 H17 12.1106 -12.7412 -1.7703 H 1 noname 0.0249 55 H18 12.7336 -11.1241 -2.1593 H 1 noname 0.0249 56 H19 13.8006 -12.3302 -1.4053 H 1 noname 0.0249 57 H20 11.7457 -13.3962 0.6556 H 1 noname 0.0249 58 H21 13.4317 -12.9812 1.0306 H 1 noname 0.0249 59 H22 12.1047 -12.2292 1.9446 H 1 noname 0.0249 60 H23 10.1516 -4.3040 -3.9403 H 1 noname 0.0454 61 H24 11.4856 -4.2560 -5.1133 H 1 noname 0.0454 62 H25 12.0446 -6.3080 -1.4922 H 1 noname 0.0454 63 H26 10.4906 -5.4940 -1.7803 H 1 noname 0.0454 64 H27 9.7325 -5.9220 -5.7343 H 1 noname 0.0579 65 H28 11.3205 -6.6760 -5.4683 H 1 noname 0.0579 66 H29 11.6295 -7.9060 -3.2663 H 1 noname 0.0579 67 H30 10.2415 -7.8960 -2.1562 H 1 noname 0.0579 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 38 1 6 4 6 1 7 4 7 2 8 5 8 2 9 5 7 1 10 6 9 2 11 6 10 1 12 7 11 1 13 9 12 1 14 10 13 2 15 10 14 1 16 11 15 1 17 11 16 2 18 12 17 1 19 12 13 1 20 13 18 1 21 14 19 2 22 14 39 1 23 15 20 2 24 15 21 1 25 16 22 1 26 16 40 1 27 17 23 1 28 17 41 1 29 17 42 1 30 18 24 2 31 19 24 1 32 19 43 1 33 20 25 1 34 20 22 1 35 21 26 2 36 21 44 1 37 22 27 1 38 23 28 1 39 23 45 1 40 23 46 1 41 24 47 1 42 25 29 2 43 25 48 1 44 26 29 1 45 26 49 1 46 27 30 1 47 27 31 1 48 27 50 1 49 28 32 1 50 28 51 1 51 28 52 1 52 29 53 1 53 30 54 1 54 30 55 1 55 30 56 1 56 31 57 1 57 31 58 1 58 31 59 1 59 32 33 1 60 32 34 1 61 33 35 1 62 33 60 1 63 33 61 1 64 34 36 1 65 34 62 1 66 34 63 1 67 35 37 1 68 35 64 1 69 35 65 1 70 36 37 1 71 36 66 1 72 36 67 1 @SUBSTRUCTURE 1 noname 1