@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50442812 50 52 1 SMALL USER_CHARGES @ATOM 1 F1 6.1196 -3.1439 -1.5711 F 1 noname -0.1507 2 C1 6.9435 -2.8339 -0.6140 C.2 1 noname 0.0766 3 C2 7.3494 -3.7218 0.4178 C.2 1 noname 0.0471 4 C3 7.4395 -1.5179 -0.6230 C.2 1 noname 0.0549 5 N1 6.9984 -5.0297 0.6229 N.3 1 noname -0.1249 6 C4 8.2344 -3.2338 1.4018 C.2 1 noname 0.0118 7 N2 8.2904 -1.1018 0.3449 N.2 1 noname -0.2431 8 C5 6.2064 -5.8907 -0.0780 C.2 1 noname 0.0868 9 C6 8.6983 -1.9118 1.3479 C.2 1 noname -0.0013 10 O1 5.6544 -5.5796 -1.1559 O.2 1 noname -0.2773 11 C7 6.0104 -7.2046 0.4150 C.2 1 noname -0.0051 12 C8 5.6714 -8.2615 -0.4579 C.2 1 noname 0.0035 13 C9 6.1293 -7.4905 1.7910 C.2 1 noname -0.0089 14 C10 5.4563 -9.5794 0.0091 C.2 1 noname -0.0156 15 C11 5.9323 -8.7924 2.2710 C.2 1 noname -0.0322 16 C12 5.0623 -10.5693 -0.9288 C.2 1 noname -0.0212 17 C13 5.6073 -9.8483 1.3961 C.2 1 noname -0.0128 18 C14 5.8513 -10.8383 -2.0697 C.2 1 noname 0.0088 19 C15 3.8573 -11.2842 -0.7557 C.2 1 noname -0.0206 20 C16 5.4712 -11.1953 1.9931 C.3 1 noname 0.0185 21 C17 5.4662 -11.8092 -3.0226 C.2 1 noname 0.0015 22 C18 3.4593 -12.2512 -1.6907 C.2 1 noname -0.0380 23 N3 4.2072 -11.2892 2.7281 N.3 1 noname -0.3264 24 C19 6.2592 -12.0621 -4.1305 C.2 1 noname 0.0884 25 C20 4.2592 -12.5121 -2.8145 C.2 1 noname -0.0037 26 O2 5.8292 -12.7221 -5.0674 O.2 1 noname -0.2582 27 O3 7.5071 -11.5881 -4.1815 O.3 1 noname -0.2059 28 C21 8.3260 -11.8450 -5.3244 C.3 1 noname 0.0799 29 C22 9.7049 -11.2140 -5.1074 C.3 1 noname 0.0673 30 O4 10.5268 -11.4590 -6.2403 O.3 1 noname -0.3938 31 H1 7.1594 -0.8659 -1.3569 H 1 noname 0.0871 32 H2 7.3894 -5.4217 1.4189 H 1 noname 0.1375 33 H3 8.5473 -3.8397 2.1619 H 1 noname 0.0656 34 H4 9.3393 -1.5617 2.0609 H 1 noname 0.0839 35 H5 5.5653 -8.0625 -1.4558 H 1 noname 0.0637 36 H6 6.3603 -6.7515 2.4570 H 1 noname 0.0630 37 H7 6.0363 -8.9744 3.2700 H 1 noname 0.0626 38 H8 6.7212 -10.3212 -2.2086 H 1 noname 0.0637 39 H9 3.2613 -11.1022 0.0532 H 1 noname 0.0629 40 H10 5.4972 -11.9802 1.2392 H 1 noname 0.0476 41 H11 6.2981 -11.3772 2.6831 H 1 noname 0.0476 42 H12 2.5883 -12.7641 -1.5546 H 1 noname 0.0623 43 H13 4.1902 -12.2101 3.1721 H 1 noname 0.1187 44 H14 4.2462 -10.5972 3.4792 H 1 noname 0.1187 45 H15 3.9562 -13.2200 -3.4845 H 1 noname 0.0631 46 H16 8.4419 -12.9210 -5.4634 H 1 noname 0.0597 47 H17 7.8669 -11.4110 -6.2143 H 1 noname 0.0597 48 H18 9.5959 -10.1380 -4.9653 H 1 noname 0.0587 49 H19 10.1688 -11.6499 -4.2224 H 1 noname 0.0587 50 H20 11.4307 -11.0869 -6.1723 H 1 noname 0.2101 @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 31 1 8 5 8 1 9 5 32 1 10 6 9 2 11 6 33 1 12 7 9 1 13 8 10 2 14 8 11 1 15 9 34 1 16 11 12 2 17 11 13 1 18 12 14 1 19 12 35 1 20 13 15 2 21 13 36 1 22 14 16 1 23 14 17 2 24 15 17 1 25 15 37 1 26 16 18 2 27 16 19 1 28 17 20 1 29 18 21 1 30 18 38 1 31 19 22 2 32 19 39 1 33 20 23 1 34 20 40 1 35 20 41 1 36 21 24 1 37 21 25 2 38 22 25 1 39 22 42 1 40 23 43 1 41 23 44 1 42 24 26 2 43 24 27 1 44 25 45 1 45 27 28 1 46 28 29 1 47 28 46 1 48 28 47 1 49 29 30 1 50 29 48 1 51 29 49 1 52 30 50 1 @SUBSTRUCTURE 1 noname 1