@MOLECULE 116009 60 64 1 SMALL USER_CHARGES @ATOM 1 Cl1 1.4349 -4.6683 5.7853 Cl 1 noname -0.0687 2 C1 0.3959 -3.3475 5.9344 C.2 1 noname 0.0473 3 C2 0.8335 -2.0061 5.7355 C.2 1 noname 0.0742 4 C3 -0.9758 -3.4935 6.2669 C.2 1 noname 0.0075 5 C4 -0.0043 -0.8526 5.9090 C.2 1 noname 0.0751 6 C5 2.2158 -1.9119 5.2517 C.2 1 noname 0.0428 7 C6 -1.8845 -2.3691 6.4068 C.2 1 noname 0.0075 8 F1 0.4788 0.3471 5.7674 F 1 noname -0.1556 9 C7 -1.3633 -1.0487 6.2366 C.2 1 noname 0.0318 10 O1 2.8599 -2.9636 5.0475 O.2 1 noname -0.2890 11 N1 2.8695 -0.6090 4.9986 N.3 1 noname -0.0573 12 C8 -3.2939 -2.5147 6.7314 C.2 1 noname 0.0477 13 C9 4.2161 -0.4702 5.5873 C.3 1 noname 0.0625 14 C10 2.2956 0.5614 4.2513 C.3 1 noname 0.0228 15 N2 -4.0762 -1.3646 6.8022 N.2 1 noname -0.2217 16 C11 -3.9540 -3.7618 7.0000 C.2 1 noname 0.0411 17 C12 4.0863 0.6866 6.4906 C.2 1 noname -0.0465 18 C13 2.2197 1.7880 5.2238 C.3 1 noname 0.0309 19 C14 -5.4011 -1.3718 7.1144 C.2 1 noname 0.0455 20 C15 -3.3905 -4.9317 6.9786 C.1 1 noname -0.0100 21 C16 -5.3257 -3.7488 7.3227 C.2 1 noname 0.0371 22 N3 4.7671 0.8635 7.6252 N.2 1 noname -0.2370 23 N4 3.1828 1.6799 6.3042 N.3 1 noname -0.0398 24 N5 -5.9969 -2.5674 7.3702 N.2 1 noname -0.2304 25 C17 -2.7315 -5.9245 6.9208 C.1 1 noname -0.0269 26 C18 -6.0237 -4.9997 7.6050 C.3 1 noname 0.0467 27 C19 4.2932 1.9926 8.1748 C.2 1 noname 0.0038 28 C20 3.2950 2.5141 7.3480 C.2 1 noname -0.0664 29 C21 -1.9885 -6.9986 6.8541 C.2 1 noname -0.0258 30 C22 -7.1651 -5.1843 6.6029 C.3 1 noname -0.0597 31 C23 2.5232 3.7322 7.5765 C.3 1 noname 0.0170 32 C24 -0.7437 -7.0771 7.5500 C.2 1 noname 0.0129 33 C25 -2.4869 -8.1106 6.1106 C.2 1 noname -0.0243 34 N6 -0.0818 -8.2816 7.4541 N.2 1 noname -0.2633 35 C26 -1.7768 -9.3357 6.0360 C.2 1 noname -0.0315 36 C27 -0.5392 -9.3804 6.7457 C.2 1 noname 0.0173 37 N7 0.1918 -10.5033 6.7263 N.3 1 noname -0.1209 38 H1 -1.3453 -4.5074 6.4205 H 1 noname 0.0645 39 H2 -2.0105 -0.1802 6.3582 H 1 noname 0.0660 40 H3 4.4097 -1.3526 6.1972 H 1 noname 0.0516 41 H4 4.9062 -0.1973 4.7890 H 1 noname 0.0516 42 H5 3.0134 0.8045 3.4679 H 1 noname 0.0452 43 H6 1.2748 0.2843 3.9882 H 1 noname 0.0452 44 H7 2.5249 2.6725 4.6647 H 1 noname 0.0486 45 H8 1.2462 1.7618 5.7135 H 1 noname 0.0486 46 H9 -5.9705 -0.4434 7.1586 H 1 noname 0.1061 47 H10 -5.2987 -5.7941 7.4281 H 1 noname 0.0329 48 H11 -6.4691 -4.8782 8.5924 H 1 noname 0.0329 49 H12 4.6519 2.4082 9.1164 H 1 noname 0.0856 50 H13 -8.1006 -5.3355 7.1414 H 1 noname 0.0234 51 H14 -7.2459 -4.2958 5.9766 H 1 noname 0.0234 52 H15 -6.9618 -6.0529 5.9766 H 1 noname 0.0234 53 H16 2.4172 3.8995 8.6483 H 1 noname 0.0293 54 H17 3.0399 4.5796 7.1258 H 1 noname 0.0293 55 H18 1.5364 3.6269 7.1258 H 1 noname 0.0293 56 H19 -0.3186 -6.2561 8.1274 H 1 noname 0.0853 57 H20 -3.4374 -8.0215 5.5845 H 1 noname 0.0637 58 H21 -2.1570 -10.1866 5.4707 H 1 noname 0.0656 59 H22 -0.2658 -11.4037 6.7190 H 1 noname 0.1257 60 H23 1.2003 -10.4493 6.7190 H 1 noname 0.1257 @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 1 8 5 9 2 9 6 10 2 10 6 11 1 11 7 12 1 12 7 9 1 13 11 13 1 14 11 14 1 15 12 15 2 16 12 16 1 17 13 17 1 18 14 18 1 19 15 19 1 20 16 20 1 21 16 21 2 22 17 22 2 23 17 23 1 24 18 23 1 25 19 24 2 26 20 25 3 27 21 26 1 28 21 24 1 29 22 27 1 30 23 28 1 31 25 29 1 32 26 30 1 33 27 28 2 34 28 31 1 35 29 32 2 36 29 33 1 37 32 34 1 38 33 35 2 39 34 36 2 40 35 36 1 41 36 37 1 42 4 38 1 43 9 39 1 44 13 40 1 45 13 41 1 46 14 42 1 47 14 43 1 48 18 44 1 49 18 45 1 50 19 46 1 51 26 47 1 52 26 48 1 53 27 49 1 54 30 50 1 55 30 51 1 56 30 52 1 57 31 53 1 58 31 54 1 59 31 55 1 60 32 56 1 61 33 57 1 62 35 58 1 63 37 59 1 64 37 60 1 @SUBSTRUCTURE 1 noname 1