@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444048 56 59 1 SMALL USER_CHARGES @ATOM 1 O1 23.6245 -16.2873 -0.9957 O.3 1 noname -0.3930 2 C1 24.6645 -17.1292 -0.5197 C.3 1 noname 0.0542 3 C2 24.5374 -18.5132 -1.1756 C.3 1 noname -0.0255 4 C3 24.5634 -17.2522 1.0082 C.3 1 noname -0.0255 5 C4 25.6184 -19.4631 -0.6366 C.3 1 noname -0.0349 6 C5 25.6444 -18.2061 1.5413 C.3 1 noname -0.0349 7 C6 25.5013 -19.5951 0.8953 C.3 1 noname 0.0129 8 N1 26.5133 -20.4440 1.4284 N.3 1 noname -0.0977 9 C7 26.5462 -21.7900 1.2594 C.2 1 noname 0.0573 10 N2 25.5452 -22.3219 0.5195 N.2 1 noname -0.2434 11 C8 27.5462 -22.6299 1.8194 C.2 1 noname -0.0149 12 C9 25.4301 -23.6408 0.2715 C.2 1 noname 0.0851 13 C10 28.6371 -22.1449 2.6134 C.2 1 noname 0.0186 14 C11 27.3841 -24.0078 1.5345 C.2 1 noname 0.0280 15 N3 26.3571 -24.4718 0.7856 N.2 1 noname -0.2667 16 N4 24.4261 -24.1298 -0.4823 N.3 1 noname -0.0671 17 N5 28.7511 -20.8108 2.8655 N.2 1 noname -0.2427 18 C12 29.6391 -22.9758 3.1735 C.2 1 noname -0.0145 19 C13 23.4321 -23.3117 -1.0882 C.3 1 noname 0.0142 20 C14 29.7310 -20.2318 3.6005 C.2 1 noname 0.0003 21 C15 30.6740 -22.4208 3.9435 C.2 1 noname -0.0379 22 C16 22.6220 -24.1737 -2.0712 C.3 1 noname -0.0373 23 C17 22.4830 -22.6947 -0.0402 C.3 1 noname -0.0373 24 C18 30.7280 -21.0377 4.1645 C.2 1 noname -0.0290 25 C19 21.5410 -23.3287 -2.7631 C.3 1 noname -0.0518 26 C20 21.4010 -21.8477 -0.7281 C.3 1 noname -0.0518 27 C21 20.6019 -22.7036 -1.7221 C.3 1 noname -0.0532 28 H1 23.6445 -15.3762 -0.6347 H 1 noname 0.2104 29 H2 25.6264 -16.6912 -0.7856 H 1 noname 0.0600 30 H3 23.5514 -18.9291 -0.9606 H 1 noname 0.0293 31 H4 24.6524 -18.4131 -2.2546 H 1 noname 0.0293 32 H5 23.5784 -17.6351 1.2783 H 1 noname 0.0293 33 H6 24.6983 -16.2691 1.4593 H 1 noname 0.0293 34 H7 25.4883 -20.4361 -1.1085 H 1 noname 0.0283 35 H8 26.6043 -19.0741 -0.8956 H 1 noname 0.0283 36 H9 26.6303 -17.7961 1.3164 H 1 noname 0.0283 37 H10 25.5353 -18.2961 2.6223 H 1 noname 0.0283 38 H11 24.5173 -19.9930 1.1524 H 1 noname 0.0468 39 H12 27.1972 -20.0310 1.9744 H 1 noname 0.1299 40 H13 28.0441 -24.6978 1.8885 H 1 noname 0.0848 41 H14 24.4060 -25.0837 -0.6482 H 1 noname 0.1315 42 H15 29.6340 -23.9848 3.0355 H 1 noname 0.0645 43 H16 23.9160 -22.5097 -1.6512 H 1 noname 0.0469 44 H17 29.7420 -19.2218 3.7416 H 1 noname 0.0839 45 H18 31.3909 -23.0267 4.3435 H 1 noname 0.0623 46 H19 22.1480 -24.9967 -1.5341 H 1 noname 0.0282 47 H20 23.2910 -24.5827 -2.8291 H 1 noname 0.0282 48 H21 22.0080 -23.4896 0.5357 H 1 noname 0.0282 49 H22 23.0420 -22.0527 0.6397 H 1 noname 0.0282 50 H23 31.4759 -20.6277 4.7226 H 1 noname 0.0638 51 H24 22.0169 -22.5366 -3.3441 H 1 noname 0.0267 52 H25 20.9629 -23.9626 -3.4351 H 1 noname 0.0267 53 H26 21.8729 -21.0196 -1.2591 H 1 noname 0.0267 54 H27 20.7249 -21.4446 0.0258 H 1 noname 0.0267 55 H28 20.0799 -23.4946 -1.1821 H 1 noname 0.0266 56 H29 19.8679 -22.0756 -2.2291 H 1 noname 0.0266 @BOND 1 1 2 1 2 1 28 1 3 2 3 1 4 2 4 1 5 2 29 1 6 3 5 1 7 3 30 1 8 3 31 1 9 4 6 1 10 4 32 1 11 4 33 1 12 5 7 1 13 5 34 1 14 5 35 1 15 6 7 1 16 6 36 1 17 6 37 1 18 7 8 1 19 7 38 1 20 8 9 1 21 8 39 1 22 9 10 2 23 9 11 1 24 10 12 1 25 11 13 1 26 11 14 2 27 12 15 2 28 12 16 1 29 13 17 2 30 13 18 1 31 14 15 1 32 14 40 1 33 16 19 1 34 16 41 1 35 17 20 1 36 18 21 2 37 18 42 1 38 19 22 1 39 19 23 1 40 19 43 1 41 20 24 2 42 20 44 1 43 21 24 1 44 21 45 1 45 22 25 1 46 22 46 1 47 22 47 1 48 23 26 1 49 23 48 1 50 23 49 1 51 24 50 1 52 25 27 1 53 25 51 1 54 25 52 1 55 26 27 1 56 26 53 1 57 26 54 1 58 27 55 1 59 27 56 1 @SUBSTRUCTURE 1 noname 1