@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50440183 51 53 1 SMALL USER_CHARGES @ATOM 1 S1 12.7293 -13.6427 0.6338 S.3 1 noname -0.1931 2 C1 13.2063 -15.2498 0.1878 C.2 1 noname 0.0709 3 C2 14.3094 -13.1177 0.1668 C.2 1 noname 0.0493 4 N1 14.4673 -15.3417 -0.2710 N.2 1 noname -0.2159 5 C3 12.3382 -16.3568 0.2969 C.2 1 noname -0.0178 6 C4 15.1043 -14.1637 -0.2951 C.2 1 noname 0.0340 7 C5 14.7203 -11.7106 0.2739 C.3 1 noname 0.0416 8 C6 12.7462 -17.6478 -0.1060 C.2 1 noname 0.0201 9 C7 11.0361 -16.1887 0.8120 C.2 1 noname -0.0202 10 C8 16.4873 -14.0286 -0.7621 C.3 1 noname 0.0447 11 C9 13.8632 -10.8184 -0.6410 C.3 1 noname -0.0512 12 C10 11.8781 -18.7558 -0.0029 C.2 1 noname 0.0585 13 C11 10.1650 -17.2837 0.9230 C.2 1 noname 0.0104 14 S2 16.5393 -12.9895 -2.2361 S.3 1 noname -0.0320 15 C12 14.3232 -9.3583 -0.5440 C.3 1 noname -0.0650 16 O1 12.2321 -20.0208 -0.3859 O.3 1 noname -0.2582 17 C13 10.5830 -18.5627 0.5181 C.2 1 noname 0.0606 18 C14 18.2263 -12.8814 -2.6141 C.2 1 noname 0.0777 19 C15 13.5061 -20.3308 -0.9599 C.3 1 noname 0.0767 20 F1 9.7549 -19.5658 0.6291 F 1 noname -0.1541 21 N2 18.6263 -12.1714 -3.6951 N.2 1 noname -0.2615 22 N3 19.1573 -13.4944 -1.8440 N.2 1 noname -0.2615 23 C16 13.5641 -21.8258 -1.2919 C.3 1 noname 0.0671 24 C17 19.9343 -12.0593 -4.0251 C.2 1 noname 0.0379 25 C18 20.4784 -13.4143 -2.1289 C.2 1 noname 0.0379 26 O2 12.6020 -22.1408 -2.2898 O.3 1 noname -0.3938 27 N4 20.2763 -11.3462 -5.1051 N.3 1 noname -0.1151 28 C19 20.9153 -12.6853 -3.2440 C.2 1 noname -0.0235 29 N5 21.3554 -14.0393 -1.3339 N.3 1 noname -0.1151 30 H1 14.5943 -11.3885 1.3080 H 1 noname 0.0325 31 H2 15.7694 -11.5915 -0.0010 H 1 noname 0.0325 32 H3 13.6852 -17.7848 -0.4820 H 1 noname 0.0658 33 H4 10.7090 -15.2696 1.1121 H 1 noname 0.0631 34 H5 16.8893 -15.0126 -1.0080 H 1 noname 0.0451 35 H6 17.0973 -13.5836 0.0249 H 1 noname 0.0451 36 H7 13.9592 -11.1494 -1.6770 H 1 noname 0.0267 37 H8 12.8151 -10.8794 -0.3409 H 1 noname 0.0267 38 H9 9.2248 -17.1467 1.2991 H 1 noname 0.0654 39 H10 13.7021 -8.7392 -1.1919 H 1 noname 0.0230 40 H11 14.2291 -9.0092 0.4841 H 1 noname 0.0230 41 H12 15.3632 -9.2782 -0.8609 H 1 noname 0.0230 42 H13 13.6560 -19.7587 -1.8779 H 1 noname 0.0596 43 H14 14.3011 -20.0957 -0.2508 H 1 noname 0.0596 44 H15 14.5591 -22.0748 -1.6619 H 1 noname 0.0587 45 H16 13.3580 -22.4058 -0.3918 H 1 noname 0.0587 46 H17 12.5759 -23.0878 -2.5418 H 1 noname 0.2101 47 H18 21.2083 -11.2562 -5.3571 H 1 noname 0.1257 48 H19 19.5862 -10.9191 -5.6371 H 1 noname 0.1257 49 H20 21.9063 -12.6133 -3.4759 H 1 noname 0.0689 50 H21 21.0363 -14.5403 -0.5678 H 1 noname 0.1257 51 H22 22.3054 -13.9923 -1.5228 H 1 noname 0.1257 @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 2 9 5 9 1 10 6 10 1 11 7 11 1 12 7 30 1 13 7 31 1 14 8 12 1 15 8 32 1 16 9 13 2 17 9 33 1 18 10 14 1 19 10 34 1 20 10 35 1 21 11 15 1 22 11 36 1 23 11 37 1 24 12 16 1 25 12 17 2 26 13 17 1 27 13 38 1 28 14 18 1 29 15 39 1 30 15 40 1 31 15 41 1 32 16 19 1 33 17 20 1 34 18 21 2 35 18 22 1 36 19 23 1 37 19 42 1 38 19 43 1 39 21 24 1 40 22 25 2 41 23 26 1 42 23 44 1 43 23 45 1 44 24 27 1 45 24 28 2 46 25 29 1 47 25 28 1 48 26 46 1 49 27 47 1 50 27 48 1 51 28 49 1 52 29 50 1 53 29 51 1 @SUBSTRUCTURE 1 noname 1