@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439163 46 50 1 SMALL USER_CHARGES @ATOM 1 O1 19.4265 -17.0602 4.5930 O.3 1 noname -0.2858 2 C1 19.9314 -17.6912 3.5101 C.2 1 noname -0.0005 3 C2 20.2304 -19.0632 3.5781 C.2 1 noname -0.0280 4 C3 20.1564 -16.9831 2.3161 C.2 1 noname -0.0372 5 C4 20.7513 -19.7371 2.4551 C.2 1 noname -0.0383 6 C5 20.6783 -17.6471 1.1931 C.2 1 noname -0.0509 7 C6 20.9733 -19.0191 1.2632 C.2 1 noname -0.0683 8 C7 21.0503 -21.1831 2.5132 C.3 1 noname 0.0019 9 N1 20.2342 -21.9300 1.6172 N.3 1 noname -0.0171 10 N2 20.6902 -22.6140 0.6142 N.2 1 noname -0.2925 11 C8 18.8961 -22.0470 1.6893 C.2 1 noname -0.0607 12 C9 19.6521 -23.1970 -0.0066 C.2 1 noname 0.0299 13 C10 18.4711 -22.8539 0.6423 C.2 1 noname 0.0139 14 C11 17.1600 -23.2589 0.3023 C.2 1 noname -0.0124 15 C12 15.9270 -22.7718 0.7514 C.2 1 noname -0.0009 16 C13 16.8380 -24.2808 -0.5965 C.2 1 noname -0.0951 17 C14 14.9319 -23.5178 0.1264 C.2 1 noname 0.0690 18 C15 15.5529 -21.7397 1.6295 C.2 1 noname -0.0098 19 N3 15.5039 -24.4188 -0.6785 N.3 1 noname -0.0338 20 N4 13.6219 -23.2837 0.3585 N.2 1 noname -0.2492 21 C16 14.1819 -21.4847 1.8815 C.2 1 noname -0.0334 22 C17 13.2318 -22.3007 1.2135 C.2 1 noname 0.0134 23 C18 13.7739 -20.4507 2.7675 C.2 1 noname 0.0125 24 C19 14.5708 -19.5596 3.4836 C.2 1 noname 0.0293 25 C20 12.4808 -20.0856 3.1316 C.2 1 noname -0.0685 26 N5 13.7927 -18.7386 4.2086 N.2 1 noname -0.2950 27 N6 12.5567 -19.0595 3.9936 N.3 1 noname -0.0247 28 C21 11.4467 -18.4125 4.5897 C.3 1 noname -0.0380 29 H1 19.2434 -16.1062 4.4611 H 1 noname 0.2181 30 H2 20.0613 -19.5711 4.4472 H 1 noname 0.0653 31 H3 19.9403 -15.9871 2.2631 H 1 noname 0.0650 32 H4 20.8403 -17.1331 0.3271 H 1 noname 0.0623 33 H5 21.3483 -19.4960 0.4422 H 1 noname 0.0626 34 H6 22.1002 -21.3310 2.2532 H 1 noname 0.0540 35 H7 20.8992 -21.5680 3.5232 H 1 noname 0.0540 36 H8 18.3121 -21.6199 2.4053 H 1 noname 0.0816 37 H9 19.7271 -23.7929 -0.8316 H 1 noname 0.0863 38 H10 17.5109 -24.8498 -1.1115 H 1 noname 0.0796 39 H11 16.2689 -21.1707 2.0735 H 1 noname 0.0637 40 H12 15.0329 -25.0608 -1.2315 H 1 noname 0.1537 41 H13 12.2318 -22.1607 1.3596 H 1 noname 0.0846 42 H14 15.5898 -19.5236 3.4686 H 1 noname 0.0863 43 H15 11.6167 -20.5186 2.8056 H 1 noname 0.0815 44 H16 11.7897 -17.6144 5.2487 H 1 noname 0.0453 45 H17 10.8096 -17.9824 3.8147 H 1 noname 0.0453 46 H18 10.8697 -19.1305 5.1727 H 1 noname 0.0453 @BOND 1 1 2 1 2 1 29 1 3 2 3 2 4 2 4 1 5 3 5 1 6 3 30 1 7 4 6 2 8 4 31 1 9 5 7 2 10 5 8 1 11 6 7 1 12 6 32 1 13 7 33 1 14 8 9 1 15 8 34 1 16 8 35 1 17 9 10 1 18 9 11 1 19 10 12 2 20 11 13 2 21 11 36 1 22 12 13 1 23 12 37 1 24 13 14 1 25 14 15 1 26 14 16 2 27 15 17 2 28 15 18 1 29 16 19 1 30 16 38 1 31 17 20 1 32 17 19 1 33 18 21 2 34 18 39 1 35 19 40 1 36 20 22 2 37 21 23 1 38 21 22 1 39 22 41 1 40 23 24 1 41 23 25 2 42 24 26 2 43 24 42 1 44 25 27 1 45 25 43 1 46 26 27 1 47 27 28 1 48 28 44 1 49 28 45 1 50 28 46 1 @SUBSTRUCTURE 1 noname 1