@MOLECULE 136453 48 53 1 SMALL USER_CHARGES @ATOM 1 F1 1.4816 -0.4394 7.0350 F 1 noname -0.1578 2 C1 1.9419 0.3161 6.0811 C.2 1 noname 0.0652 3 C2 3.1645 1.0504 6.2432 C.2 1 noname 0.0404 4 C3 1.2498 0.4402 4.8457 C.2 1 noname 0.0262 5 C4 3.7680 1.1614 7.5156 C.2 1 noname 0.0921 6 C5 3.7468 1.8339 5.1969 C.2 1 noname 0.0010 7 C6 1.7846 1.2803 3.8057 C.2 1 noname -0.0041 8 N1 5.0105 1.6111 7.7751 N.2 1 noname -0.2705 9 N2 3.1365 0.9917 8.6879 N.2 1 noname -0.1846 10 C7 3.0433 1.9517 3.9788 C.2 1 noname -0.0277 11 C8 1.0817 1.4694 2.5649 C.2 1 noname 0.0614 12 N3 5.1336 1.7543 9.0508 N.3 1 noname -0.0026 13 C9 3.9895 1.3817 9.6427 C.2 1 noname -0.0102 14 C10 1.4683 2.1758 1.4362 C.2 1 noname 0.0214 15 C11 -0.1814 0.9919 2.1826 C.2 1 noname 0.0444 16 N4 2.6136 2.8576 1.1796 N.2 1 noname -0.1906 17 N5 0.5141 2.1293 0.4849 N.3 1 noname -0.0574 18 N6 -0.4698 1.4163 0.9366 N.2 1 noname -0.2970 19 C12 2.8186 3.5060 -0.0097 C.2 1 noname 0.0803 20 C13 0.6187 2.7427 -0.7333 C.2 1 noname -0.0349 21 N7 4.0336 4.1347 -0.1509 N.3 1 noname -0.0678 22 C14 1.8063 3.4711 -1.0228 C.2 1 noname 0.0219 23 C15 4.7721 4.6256 0.9689 C.2 1 noname 0.1411 24 C16 4.8381 4.2000 -1.3244 C.3 1 noname 0.0764 25 O1 4.3476 5.2962 1.9346 O.2 1 noname -0.2290 26 O2 6.1005 4.1769 0.7337 O.3 1 noname -0.1844 27 C17 4.7168 5.4692 -2.0711 C.2 1 noname -0.0110 28 C18 6.2204 3.9151 -0.6764 C.3 1 noname 0.0785 29 C19 4.2228 5.4589 -3.4097 C.2 1 noname 0.0074 30 C20 5.0079 6.7491 -1.5121 C.2 1 noname -0.0311 31 N8 4.0717 6.6716 -4.0585 N.2 1 noname -0.2514 32 C21 4.8533 7.9960 -2.1823 C.2 1 noname -0.0239 33 C22 4.3687 7.8909 -3.4963 C.2 1 noname -0.0024 34 H1 0.3172 -0.1041 4.6972 H 1 noname 0.0660 35 H2 4.7080 2.3317 5.3252 H 1 noname 0.0631 36 H3 3.4689 2.5564 3.1781 H 1 noname 0.0629 37 H4 5.9703 2.0949 9.5023 H 1 noname 0.1766 38 H5 3.7880 1.3937 10.7138 H 1 noname 0.1028 39 H6 -0.8521 0.3714 2.7768 H 1 noname 0.0864 40 H7 -0.2061 2.6550 -1.4406 H 1 noname 0.0815 41 H8 1.9349 3.9798 -1.9783 H 1 noname 0.0670 42 H9 4.5032 3.5259 -2.1129 H 1 noname 0.0553 43 H10 6.4296 2.8491 -0.7657 H 1 noname 0.0594 44 H11 6.9358 4.6446 -1.0561 H 1 noname 0.0594 45 H12 3.9643 4.5365 -3.9299 H 1 noname 0.0842 46 H13 5.3793 6.7766 -0.4877 H 1 noname 0.0627 47 H14 5.0880 8.9570 -1.7247 H 1 noname 0.0638 48 H15 4.2181 8.7857 -4.1001 H 1 noname 0.0839 @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 5 8 2 8 5 9 1 9 6 10 2 10 7 11 1 11 7 10 1 12 8 12 1 13 9 13 2 14 11 14 2 15 11 15 1 16 12 13 1 17 14 16 1 18 14 17 1 19 15 18 2 20 16 19 2 21 17 20 1 22 17 18 1 23 19 21 1 24 19 22 1 25 20 22 2 26 21 23 1 27 24 21 1 28 23 25 2 29 23 26 1 30 24 27 1 31 24 28 1 32 26 28 1 33 27 29 2 34 27 30 1 35 29 31 1 36 30 32 2 37 31 33 2 38 32 33 1 39 4 34 1 40 6 35 1 41 10 36 1 42 12 37 1 43 13 38 1 44 15 39 1 45 20 40 1 46 22 41 1 47 24 42 1 48 28 43 1 49 28 44 1 50 29 45 1 51 30 46 1 52 32 47 1 53 33 48 1 @SUBSTRUCTURE 1 noname 1