@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50445124 53 56 1 SMALL USER_CHARGES @ATOM 1 F1 32.0055 -5.3735 -7.2281 F 1 noname -0.1590 2 C1 32.8845 -5.8045 -6.3621 C.2 1 noname 0.0516 3 C2 33.0034 -7.1774 -6.0231 C.2 1 noname 0.0663 4 C3 33.6994 -4.8405 -5.7421 C.2 1 noname -0.0075 5 C4 33.9614 -7.5483 -5.0440 C.2 1 noname 0.0516 6 C5 32.1854 -8.1654 -6.6290 C.2 1 noname -0.0029 7 C6 34.6424 -5.2254 -4.7781 C.2 1 noname -0.0323 8 F2 34.1413 -8.7913 -4.6810 F 1 noname -0.1590 9 C7 34.7713 -6.5773 -4.4290 C.2 1 noname -0.0075 10 N1 31.5664 -9.0893 -5.8470 N.2 1 noname -0.1964 11 C8 32.0054 -8.2533 -8.0229 C.2 1 noname 0.0078 12 C9 30.7854 -10.1053 -6.3039 C.2 1 noname 0.0332 13 C10 31.2154 -9.2832 -8.5499 C.2 1 noname -0.0309 14 C11 30.6024 -10.2222 -7.7029 C.2 1 noname 0.0465 15 C12 30.2294 -10.9902 -5.3499 C.2 1 noname 0.1153 16 N2 29.8573 -11.1901 -8.2678 N.3 1 noname -0.1358 17 O1 29.5963 -12.0001 -5.7339 O.2 1 noname -0.2649 18 N3 30.3783 -10.6932 -4.0249 N.3 1 noname -0.1230 19 C13 30.0783 -11.4191 -2.9029 C.2 1 noname 0.0024 20 C14 30.1922 -10.8201 -1.6099 C.2 1 noname 0.0093 21 C15 29.6173 -12.7560 -2.9779 C.2 1 noname 0.0183 22 N4 30.6652 -9.5341 -1.3679 N.3 1 noname -0.1235 23 C16 29.8032 -11.5920 -0.4869 C.2 1 noname -0.0263 24 N5 29.2682 -13.4430 -1.8669 N.2 1 noname -0.2816 25 C17 31.6711 -8.8720 -2.1528 C.3 1 noname 0.0183 26 C18 30.2631 -8.7550 -0.2219 C.3 1 noname 0.0033 27 C19 29.3412 -12.9039 -0.6348 C.2 1 noname -0.0075 28 C20 31.1461 -7.5330 -2.7078 C.3 1 noname 0.0173 29 C21 29.7101 -7.3860 -0.6538 C.3 1 noname -0.0385 30 N6 30.0021 -7.7300 -3.5997 N.3 1 noname -0.3265 31 C22 30.7240 -6.6410 -1.5318 C.3 1 noname -0.0355 32 H1 33.6054 -3.8535 -5.9870 H 1 noname 0.0653 33 H2 35.2323 -4.5234 -4.3300 H 1 noname 0.0624 34 H3 35.4593 -6.8523 -3.7270 H 1 noname 0.0653 35 H4 32.4563 -7.5883 -8.6539 H 1 noname 0.0646 36 H5 31.0903 -9.3502 -9.5608 H 1 noname 0.0640 37 H6 29.7573 -11.2301 -9.2318 H 1 noname 0.1243 38 H7 29.4193 -11.8531 -7.7088 H 1 noname 0.1243 39 H8 30.7473 -9.8172 -3.8629 H 1 noname 0.1376 40 H9 29.5392 -13.2410 -3.8668 H 1 noname 0.0856 41 H10 29.8941 -11.2270 0.4590 H 1 noname 0.0656 42 H11 32.0870 -9.4840 -2.9488 H 1 noname 0.0450 43 H12 32.5100 -8.6450 -1.4918 H 1 noname 0.0450 44 H13 31.1240 -8.6010 0.4310 H 1 noname 0.0434 45 H14 29.4691 -9.2200 0.3610 H 1 noname 0.0434 46 H15 29.0761 -13.4539 0.1831 H 1 noname 0.0839 47 H16 31.9390 -7.0290 -3.2557 H 1 noname 0.0475 48 H17 29.4941 -6.7870 0.2311 H 1 noname 0.0280 49 H18 28.7861 -7.5330 -1.2138 H 1 noname 0.0280 50 H19 30.3430 -8.2149 -4.4306 H 1 noname 0.1187 51 H20 29.3620 -8.3659 -3.1177 H 1 noname 0.1187 52 H21 31.6020 -6.3910 -0.9357 H 1 noname 0.0283 53 H22 30.2780 -5.7210 -1.9097 H 1 noname 0.0283 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 32 1 8 5 8 1 9 5 9 2 10 6 10 2 11 6 11 1 12 7 9 1 13 7 33 1 14 9 34 1 15 10 12 1 16 11 13 2 17 11 35 1 18 12 14 2 19 12 15 1 20 13 14 1 21 13 36 1 22 14 16 1 23 15 17 2 24 15 18 1 25 16 37 1 26 16 38 1 27 18 19 1 28 18 39 1 29 19 20 2 30 19 21 1 31 20 22 1 32 20 23 1 33 21 24 2 34 21 40 1 35 22 25 1 36 22 26 1 37 23 27 2 38 23 41 1 39 24 27 1 40 25 28 1 41 25 42 1 42 25 43 1 43 26 29 1 44 26 44 1 45 26 45 1 46 27 46 1 47 28 30 1 48 28 31 1 49 28 47 1 50 29 31 1 51 29 48 1 52 29 49 1 53 30 50 1 54 30 51 1 55 31 52 1 56 31 53 1 @SUBSTRUCTURE 1 noname 1