@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50442806 46 48 1 SMALL USER_CHARGES @ATOM 1 O1 15.7637 0.4355 7.3348 O.2 1 noname -0.2586 2 C1 14.6387 0.2625 6.8818 C.2 1 noname 0.0866 3 O2 13.5857 0.7345 7.5559 O.3 1 noname -0.2100 4 C2 14.4537 -0.4173 5.6889 C.2 1 noname -0.0018 5 C3 13.7726 1.4306 8.7899 C.3 1 noname 0.0457 6 C4 15.5456 -0.9603 4.9759 C.2 1 noname -0.0012 7 C5 13.1586 -0.5852 5.1509 C.2 1 noname -0.0012 8 C6 15.3496 -1.6532 3.7690 C.2 1 noname -0.0285 9 C7 12.9596 -1.2772 3.9450 C.2 1 noname -0.0285 10 C8 14.0526 -1.8291 3.2420 C.2 1 noname -0.0152 11 C9 13.8535 -2.5221 2.0201 C.2 1 noname -0.0155 12 C10 13.0155 -3.6631 1.9091 C.2 1 noname -0.0119 13 C11 14.5015 -2.0340 0.8621 C.2 1 noname 0.0044 14 C12 12.8285 -4.2570 0.6462 C.2 1 noname -0.0321 15 C13 12.3395 -4.3080 3.0582 C.3 1 noname 0.0185 16 C14 14.3275 -2.6340 -0.4067 C.2 1 noname -0.0049 17 C15 13.4724 -3.7530 -0.4926 C.2 1 noname -0.0081 18 N1 10.8924 -4.0950 2.9752 N.3 1 noname -0.3264 19 C16 14.9924 -2.1170 -1.5516 C.2 1 noname 0.0853 20 O3 15.7724 -1.1470 -1.4086 O.2 1 noname -0.2775 21 N2 14.7824 -2.6719 -2.7816 N.3 1 noname -0.1369 22 C17 15.3133 -2.3419 -3.9955 C.2 1 noname -0.0021 23 C18 14.8813 -3.1318 -5.0795 C.2 1 noname -0.0020 24 C19 16.2353 -1.3009 -4.2455 C.2 1 noname -0.0020 25 C20 15.3702 -2.8758 -6.3694 C.2 1 noname 0.0044 26 C21 16.6962 -1.0808 -5.5534 C.2 1 noname 0.0044 27 N3 16.2531 -1.8667 -6.5644 N.2 1 noname -0.2556 28 H1 12.8006 1.7336 9.1790 H 1 noname 0.0536 29 H2 14.2606 0.7796 9.5160 H 1 noname 0.0536 30 H3 14.3846 2.3196 8.6280 H 1 noname 0.0536 31 H4 16.4956 -0.8532 5.3349 H 1 noname 0.0631 32 H5 12.3466 -0.2012 5.6370 H 1 noname 0.0631 33 H6 16.1616 -2.0351 3.2810 H 1 noname 0.0629 34 H7 12.0106 -1.3751 3.5800 H 1 noname 0.0629 35 H8 15.1064 -1.2130 0.9412 H 1 noname 0.0637 36 H9 12.2234 -5.0749 0.5552 H 1 noname 0.0626 37 H10 12.6944 -3.9250 4.0132 H 1 noname 0.0476 38 H11 12.5404 -5.3810 3.0412 H 1 noname 0.0476 39 H12 13.3113 -4.2209 -1.3856 H 1 noname 0.0630 40 H13 10.4824 -4.5240 3.8072 H 1 noname 0.1187 41 H14 10.7364 -3.0880 3.0532 H 1 noname 0.1187 42 H15 14.1634 -3.4169 -2.7975 H 1 noname 0.1374 43 H16 14.2162 -3.8918 -4.9345 H 1 noname 0.0655 44 H17 16.5792 -0.7008 -3.4994 H 1 noname 0.0655 45 H18 15.0612 -3.4447 -7.1584 H 1 noname 0.0839 46 H19 17.3621 -0.3318 -5.7434 H 1 noname 0.0839 @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 28 1 8 5 29 1 9 5 30 1 10 6 8 1 11 6 31 1 12 7 9 2 13 7 32 1 14 8 10 2 15 8 33 1 16 9 10 1 17 9 34 1 18 10 11 1 19 11 12 2 20 11 13 1 21 12 14 1 22 12 15 1 23 13 16 2 24 13 35 1 25 14 17 2 26 14 36 1 27 15 18 1 28 15 37 1 29 15 38 1 30 16 19 1 31 16 17 1 32 17 39 1 33 18 40 1 34 18 41 1 35 19 20 2 36 19 21 1 37 21 22 1 38 21 42 1 39 22 23 2 40 22 24 1 41 23 25 1 42 23 43 1 43 24 26 2 44 24 44 1 45 25 27 2 46 25 45 1 47 26 27 1 48 26 46 1 @SUBSTRUCTURE 1 noname 1