@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50447873 57 61 1 SMALL USER_CHARGES @ATOM 1 F1 13.7781 -20.0131 1.1286 F 1 noname -0.1287 2 C1 12.7000 -20.7410 1.1616 C.2 1 noname 0.0767 3 N1 12.7850 -22.0580 1.4746 N.2 1 noname -0.2410 4 C2 11.4480 -20.1740 0.8737 C.2 1 noname 0.0158 5 C3 11.7009 -22.8709 1.5247 C.2 1 noname 0.0066 6 C4 10.2980 -20.9889 0.9167 C.2 1 noname 0.0002 7 C5 10.4289 -22.3499 1.2458 C.2 1 noname -0.0392 8 N2 9.0540 -20.5269 0.6498 N.3 1 noname -0.1398 9 C6 8.7380 -19.1949 0.2688 C.3 1 noname 0.0022 10 C7 7.2259 -19.0558 0.0299 C.3 1 noname -0.0161 11 C8 6.7369 -19.9568 -1.1149 C.3 1 noname 0.0546 12 O1 6.8469 -21.3297 -0.7249 O.3 1 noname -0.2789 13 C9 6.5848 -22.3617 -1.5758 C.2 1 noname -0.0241 14 C10 6.0118 -22.2006 -2.8548 C.2 1 noname -0.0312 15 C11 6.9128 -23.6546 -1.1308 C.2 1 noname -0.0312 16 C12 5.7788 -23.3176 -3.6757 C.2 1 noname -0.0479 17 C13 6.6857 -24.7726 -1.9507 C.2 1 noname -0.0479 18 C14 6.1317 -24.6085 -3.2336 C.2 1 noname -0.0420 19 N3 5.9007 -25.7075 -3.9896 N.3 1 noname -0.0104 20 C15 6.4896 -26.0164 -5.1776 C.2 1 noname 0.0214 21 C16 7.3925 -25.2384 -5.9175 C.2 1 noname 0.0667 22 C17 6.2185 -27.1543 -5.9435 C.2 1 noname 0.0619 23 O2 7.9045 -24.1474 -5.5865 O.2 1 noname -0.2824 24 N4 7.6104 -25.8283 -7.0914 N.3 1 noname 0.0817 25 C18 6.9095 -26.9613 -7.1504 C.2 1 noname 0.0739 26 C19 5.4115 -28.2863 -5.6324 C.2 1 noname -0.0147 27 O3 6.9434 -27.7322 -8.1344 O.2 1 noname -0.2850 28 C20 5.0205 -28.8282 -4.3994 C.2 1 noname -0.0236 29 C21 4.8305 -29.1322 -6.5864 C.2 1 noname -0.0808 30 C22 4.1864 -29.9171 -4.6663 C.2 1 noname -0.0830 31 C23 5.3704 -28.5392 -3.0644 C.2 1 noname -0.0371 32 N5 4.0874 -30.0762 -5.9893 N.3 1 noname -0.0528 33 C24 3.6154 -30.6901 -3.6423 C.2 1 noname -0.0434 34 C25 4.8084 -29.3031 -2.0224 C.2 1 noname -0.0536 35 C26 3.9274 -30.3651 -2.3093 C.2 1 noname -0.0511 36 H1 11.3770 -19.1839 0.6367 H 1 noname 0.0687 37 H2 11.8119 -23.8568 1.7637 H 1 noname 0.0840 38 H3 9.6089 -22.9578 1.2798 H 1 noname 0.0655 39 H4 8.3180 -21.1588 0.6999 H 1 noname 0.1281 40 H5 9.2689 -18.9338 -0.6480 H 1 noname 0.0432 41 H6 9.0319 -18.5068 1.0629 H 1 noname 0.0432 42 H7 7.0099 -18.0178 -0.2270 H 1 noname 0.0303 43 H8 6.6869 -19.3088 0.9440 H 1 noname 0.0303 44 H9 7.3418 -19.7647 -2.0029 H 1 noname 0.0572 45 H10 5.6939 -19.7187 -1.3289 H 1 noname 0.0572 46 H11 5.7608 -21.2716 -3.1927 H 1 noname 0.0650 47 H12 7.3237 -23.7826 -0.2047 H 1 noname 0.0650 48 H13 5.3607 -23.1885 -4.5976 H 1 noname 0.0640 49 H14 6.9287 -25.7045 -1.6137 H 1 noname 0.0640 50 H15 5.2586 -26.3404 -3.6406 H 1 noname 0.1343 51 H16 8.1854 -25.4863 -7.7924 H 1 noname 0.1407 52 H17 4.9174 -29.0311 -7.5983 H 1 noname 0.0795 53 H18 6.0454 -27.8121 -2.8383 H 1 noname 0.0629 54 H19 3.5784 -30.7661 -6.4412 H 1 noname 0.1522 55 H20 3.0014 -31.4760 -3.8593 H 1 noname 0.0642 56 H21 5.0503 -29.0941 -1.0534 H 1 noname 0.0622 57 H22 3.5283 -30.9140 -1.5463 H 1 noname 0.0623 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 4 36 1 7 5 7 2 8 5 37 1 9 6 8 1 10 6 7 1 11 7 38 1 12 8 9 1 13 8 39 1 14 9 10 1 15 9 40 1 16 9 41 1 17 10 11 1 18 10 42 1 19 10 43 1 20 11 12 1 21 11 44 1 22 11 45 1 23 12 13 1 24 13 14 2 25 13 15 1 26 14 16 1 27 14 46 1 28 15 17 2 29 15 47 1 30 16 18 2 31 16 48 1 32 17 18 1 33 17 49 1 34 18 19 1 35 19 20 1 36 19 50 1 37 20 21 1 38 20 22 2 39 21 23 2 40 21 24 1 41 22 25 1 42 22 26 1 43 24 25 1 44 24 51 1 45 25 27 2 46 26 28 1 47 26 29 2 48 28 30 2 49 28 31 1 50 29 32 1 51 29 52 1 52 30 33 1 53 30 32 1 54 31 34 2 55 31 53 1 56 32 54 1 57 33 35 2 58 33 55 1 59 34 35 1 60 34 56 1 61 35 57 1 @SUBSTRUCTURE 1 noname 1