@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444215 60 65 1 SMALL USER_CHARGES @ATOM 1 O1 16.1347 -2.5171 -1.7355 O.2 1 noname -0.2643 2 C1 15.6217 -2.6291 -2.8744 C.2 1 noname 0.1208 3 N1 14.3986 -3.1860 -3.0664 N.3 1 noname -0.1338 4 C2 16.3316 -2.1910 -4.0013 C.2 1 noname 0.0590 5 C3 13.5656 -3.6880 -2.1174 C.2 1 noname -0.0259 6 N2 15.9016 -2.2670 -5.2723 N.2 1 noname -0.2529 7 C4 17.5905 -1.6170 -4.0373 C.2 1 noname 0.0195 8 C5 13.4096 -3.1239 -0.8333 C.2 1 noname -0.0227 9 C6 12.7876 -4.8079 -2.4663 C.2 1 noname -0.0227 10 N3 16.7895 -1.7780 -6.0922 N.3 1 noname 0.0219 11 C7 17.8635 -1.3640 -5.3732 C.2 1 noname -0.0464 12 C8 12.5036 -3.6799 0.0856 C.2 1 noname -0.0128 13 C9 11.8816 -5.3648 -1.5483 C.2 1 noname -0.0128 14 C10 16.5915 -1.7679 -7.4512 C.2 1 noname -0.0149 15 C11 19.1365 -0.8019 -5.8482 C.3 1 noname 0.0201 16 C12 11.7225 -4.7948 -0.2672 C.2 1 noname 0.0058 17 C13 15.7464 -2.7419 -8.0342 C.2 1 noname -0.0453 18 C14 17.1744 -0.8049 -8.3081 C.2 1 noname -0.0453 19 O2 10.8715 -5.2988 0.6767 O.3 1 noname -0.1741 20 C15 15.5084 -2.7688 -9.4191 C.2 1 noname -0.0592 21 C16 16.9414 -0.8278 -9.6941 C.2 1 noname -0.0592 22 C17 9.6094 -5.7448 0.4057 C.2 1 noname 0.0827 23 C18 16.1093 -1.8118 -10.2511 C.2 1 noname -0.0804 24 N4 8.9644 -5.4777 -0.7641 N.2 1 noname -0.2381 25 C19 8.9294 -6.4947 1.3858 C.2 1 noname 0.0632 26 N5 7.7534 -5.9147 -0.9821 N.3 1 noname -0.0580 27 C20 7.6253 -6.9597 1.1398 C.2 1 noname 0.0353 28 C21 7.0493 -6.6416 -0.0950 C.2 1 noname 0.0122 29 C22 6.9863 -5.7506 -2.0630 C.2 1 noname -0.0470 30 N6 5.8383 -6.9545 -0.5840 N.2 1 noname -0.1942 31 C23 5.7843 -6.4055 -1.8140 C.2 1 noname 0.0568 32 N7 4.7602 -6.4565 -2.6949 N.3 1 noname -0.1063 33 C24 3.5792 -7.0844 -2.4919 C.2 1 noname 0.1374 34 O3 3.2992 -7.6964 -1.4368 O.2 1 noname -0.2736 35 C25 2.5791 -7.0444 -3.5578 C.3 1 noname 0.0331 36 C26 2.9231 -7.4293 -5.0007 C.3 1 noname -0.0414 37 C27 2.0391 -8.3473 -4.1557 C.3 1 noname -0.0414 38 H1 14.1096 -3.2730 -3.9883 H 1 noname 0.1375 39 H2 18.2005 -1.4300 -3.2412 H 1 noname 0.0664 40 H3 13.9495 -2.3009 -0.5622 H 1 noname 0.0640 41 H4 12.8816 -5.2268 -3.3923 H 1 noname 0.0640 42 H5 12.4045 -3.2658 1.0127 H 1 noname 0.0650 43 H6 11.3365 -6.1848 -1.8142 H 1 noname 0.0650 44 H7 19.8644 -0.7628 -5.0361 H 1 noname 0.0293 45 H8 19.5364 -1.4279 -6.6471 H 1 noname 0.0293 46 H9 18.9804 0.2100 -6.2181 H 1 noname 0.0293 47 H10 15.3024 -3.4478 -7.4451 H 1 noname 0.0643 48 H11 17.7574 -0.0629 -7.9301 H 1 noname 0.0643 49 H12 14.8993 -3.4827 -9.8190 H 1 noname 0.0623 50 H13 17.3713 -0.1248 -10.2950 H 1 noname 0.0623 51 H14 15.9383 -1.8287 -11.2570 H 1 noname 0.0622 52 H15 9.3844 -6.7037 2.2738 H 1 noname 0.0669 53 H16 7.1173 -7.5076 1.8338 H 1 noname 0.0661 54 H17 7.2373 -5.2436 -2.9120 H 1 noname 0.0848 55 H18 4.8822 -6.0074 -3.5448 H 1 noname 0.1386 56 H19 1.8781 -6.2354 -3.3517 H 1 noname 0.0397 57 H20 3.9300 -7.7503 -5.2697 H 1 noname 0.0274 58 H21 2.4890 -6.8723 -5.8307 H 1 noname 0.0274 59 H22 2.4210 -9.3123 -3.8197 H 1 noname 0.0274 60 H23 0.9771 -8.4413 -4.3847 H 1 noname 0.0274 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 38 1 6 4 6 2 7 4 7 1 8 5 8 2 9 5 9 1 10 6 10 1 11 7 11 2 12 7 39 1 13 8 12 1 14 8 40 1 15 9 13 2 16 9 41 1 17 10 14 1 18 10 11 1 19 11 15 1 20 12 16 2 21 12 42 1 22 13 16 1 23 13 43 1 24 14 17 2 25 14 18 1 26 15 44 1 27 15 45 1 28 15 46 1 29 16 19 1 30 17 20 1 31 17 47 1 32 18 21 2 33 18 48 1 34 19 22 1 35 20 23 2 36 20 49 1 37 21 23 1 38 21 50 1 39 22 24 2 40 22 25 1 41 23 51 1 42 24 26 1 43 25 27 2 44 25 52 1 45 26 28 1 46 26 29 1 47 27 28 1 48 27 53 1 49 28 30 2 50 29 31 2 51 29 54 1 52 30 31 1 53 31 32 1 54 32 33 1 55 32 55 1 56 33 34 2 57 33 35 1 58 35 36 1 59 35 37 1 60 35 56 1 61 36 37 1 62 36 57 1 63 36 58 1 64 37 59 1 65 37 60 1 @SUBSTRUCTURE 1 noname 1