@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50442144 59 63 1 SMALL USER_CHARGES @ATOM 1 S1 15.4119 -3.7704 8.0012 S.3 1 noname -0.1794 2 C1 16.6389 -3.7794 9.2333 C.2 1 noname 0.1034 3 C2 14.2648 -3.8974 9.2863 C.2 1 noname 0.0294 4 N1 16.1908 -3.8713 10.4984 N.2 1 noname -0.2137 5 N2 17.9668 -3.7043 9.0043 N.3 1 noname 0.0530 6 C3 14.8557 -3.9383 10.5464 C.2 1 noname 0.0276 7 C4 12.8687 -3.9583 9.1454 C.2 1 noname 0.0162 8 C5 18.5618 -3.6083 7.7923 C.2 1 noname 0.0378 9 C6 14.0687 -4.0413 11.7025 C.2 1 noname -0.0004 10 C7 12.0476 -4.0613 10.2954 C.2 1 noname 0.0045 11 N3 17.8608 -3.5682 6.6304 N.2 1 noname -0.2461 12 C8 19.9638 -3.5482 7.7464 C.2 1 noname -0.0305 13 C9 12.6686 -4.1023 11.5695 C.2 1 noname -0.0097 14 C10 10.5645 -4.1282 10.2054 C.3 1 noname 0.4161 15 C11 18.4667 -3.4732 5.4254 C.2 1 noname 0.0804 16 C12 20.5868 -3.4492 6.4904 C.2 1 noname 0.0128 17 F1 10.0765 -4.0772 8.9195 F 1 noname -0.1661 18 F2 10.1105 -5.3002 10.7595 F 1 noname -0.1661 19 F3 10.0014 -3.0772 10.8885 F 1 noname -0.1661 20 N4 19.8177 -3.4101 5.3754 N.2 1 noname -0.2659 21 N5 17.7127 -3.4391 4.3094 N.3 1 noname -0.0675 22 C13 22.0558 -3.3722 6.3645 C.3 1 noname 0.0635 23 C14 18.2586 -3.3651 2.9984 C.3 1 noname 0.0144 24 C15 22.6167 -4.5272 5.6285 C.2 1 noname -0.0535 25 C16 17.1306 -3.0281 2.0094 C.3 1 noname -0.0348 26 C17 18.9096 -4.7041 2.5954 C.3 1 noname -0.0348 27 C18 23.3407 -5.5271 6.3106 C.2 1 noname -0.0570 28 C19 22.4487 -4.6381 4.2325 C.2 1 noname -0.0570 29 C20 17.6815 -2.9390 0.5774 C.3 1 noname -0.0255 30 C21 19.4706 -4.6170 1.1684 C.3 1 noname -0.0255 31 C22 23.8707 -6.6261 5.6136 C.2 1 noname -0.0613 32 C23 22.9757 -5.7371 3.5335 C.2 1 noname -0.0613 33 C24 18.3525 -4.2620 0.1765 C.3 1 noname 0.0542 34 C25 23.6856 -6.7331 4.2246 C.2 1 noname -0.0629 35 O1 18.9015 -4.1320 -1.1274 O.3 1 noname -0.3930 36 H1 18.5448 -3.7233 9.7824 H 1 noname 0.1381 37 H2 12.4596 -3.9273 8.2124 H 1 noname 0.0644 38 H3 14.5036 -4.0713 12.6246 H 1 noname 0.0645 39 H4 20.5168 -3.5752 8.6035 H 1 noname 0.0675 40 H5 12.0935 -4.1762 12.4096 H 1 noname 0.0629 41 H6 16.7496 -3.4481 4.4115 H 1 noname 0.1315 42 H7 22.5068 -3.3181 7.3586 H 1 noname 0.0381 43 H8 22.3148 -2.4521 5.8395 H 1 noname 0.0381 44 H9 19.0046 -2.5690 2.9554 H 1 noname 0.0469 45 H10 16.3605 -3.8000 2.0514 H 1 noname 0.0283 46 H11 16.6865 -2.0690 2.2785 H 1 noname 0.0283 47 H12 18.1655 -5.5001 2.6435 H 1 noname 0.0283 48 H13 19.7226 -4.9431 3.2795 H 1 noname 0.0283 49 H14 23.4777 -5.4601 7.3196 H 1 noname 0.0625 50 H15 21.9366 -3.9181 3.7215 H 1 noname 0.0625 51 H16 16.8634 -2.7280 -0.1104 H 1 noname 0.0293 52 H17 18.4115 -2.1300 0.5205 H 1 noname 0.0293 53 H18 20.2485 -3.8530 1.1314 H 1 noname 0.0293 54 H19 19.9055 -5.5790 0.8955 H 1 noname 0.0293 55 H20 24.3886 -7.3481 6.1157 H 1 noname 0.0622 56 H21 22.8426 -5.8121 2.5246 H 1 noname 0.0622 57 H22 17.6074 -5.0580 0.1705 H 1 noname 0.0600 58 H23 24.0686 -7.5320 3.7187 H 1 noname 0.0622 59 H24 19.3364 -4.9430 -1.4654 H 1 noname 0.2104 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 6 1 8 5 8 1 9 5 36 1 10 6 9 1 11 7 10 2 12 7 37 1 13 8 11 2 14 8 12 1 15 9 13 2 16 9 38 1 17 10 14 1 18 10 13 1 19 11 15 1 20 12 16 2 21 12 39 1 22 13 40 1 23 14 17 1 24 14 18 1 25 14 19 1 26 15 20 2 27 15 21 1 28 16 22 1 29 16 20 1 30 21 23 1 31 21 41 1 32 22 24 1 33 22 42 1 34 22 43 1 35 23 25 1 36 23 26 1 37 23 44 1 38 24 27 2 39 24 28 1 40 25 29 1 41 25 45 1 42 25 46 1 43 26 30 1 44 26 47 1 45 26 48 1 46 27 31 1 47 27 49 1 48 28 32 2 49 28 50 1 50 29 33 1 51 29 51 1 52 29 52 1 53 30 33 1 54 30 53 1 55 30 54 1 56 31 34 2 57 31 55 1 58 32 34 1 59 32 56 1 60 33 35 1 61 33 57 1 62 34 58 1 63 35 59 1 @SUBSTRUCTURE 1 noname 1