@MOLECULE 125454 60 63 1 SMALL USER_CHARGES @ATOM 1 Cl1 -8.9288 -0.0651 6.9791 Cl 1 noname -0.0489 2 C1 -7.6762 0.4023 5.9503 C.2 1 noname 0.0184 3 N1 -6.9313 -0.5667 5.3102 N.2 1 noname -0.2249 4 C2 -7.4111 1.7845 5.7616 C.2 1 noname 0.0041 5 C3 -5.8890 -0.2882 4.4524 C.2 1 noname 0.0076 6 C4 -6.3359 2.0805 4.8772 C.2 1 noname -0.0273 7 C5 -5.5684 1.0859 4.2193 C.2 1 noname 0.0047 8 N2 -4.5514 1.2850 3.3671 N.3 1 noname 0.0152 9 C6 -3.7366 2.1740 2.7200 C.2 1 noname 0.0634 10 N3 -2.9955 1.2843 2.0055 N.2 1 noname -0.2453 11 C7 -3.4986 3.6016 2.6294 C.2 1 noname 0.0133 12 C8 -1.9775 1.6343 1.1935 C.2 1 noname 0.0182 13 C9 -4.2121 4.7307 3.1912 C.2 1 noname 0.0827 14 C10 -2.3643 3.9356 1.8285 C.2 1 noname 0.0039 15 C11 -1.5958 2.9878 1.0897 C.2 1 noname -0.0282 16 N4 -3.8592 6.0447 2.9073 N.2 1 noname -0.2172 17 N5 -5.2569 4.5460 4.0360 N.2 1 noname -0.2385 18 C12 -0.5181 3.4660 0.2014 C.3 1 noname 0.0337 19 C13 -4.5059 7.1074 3.4654 C.2 1 noname 0.0964 20 C14 -5.9337 5.5871 4.6179 C.2 1 noname 0.0686 21 N6 -0.9769 3.7983 -1.2145 N.3 1 noname -0.2938 22 C15 0.8079 2.6375 0.3576 C.3 1 noname -0.0453 23 N7 -5.5373 6.8532 4.3216 N.2 1 noname -0.2274 24 N8 -4.1394 8.3646 3.1812 N.3 1 noname -0.0771 25 C16 -7.0479 5.3428 5.5292 C.3 1 noname 0.0696 26 C17 -2.3522 4.4801 -1.3956 C.3 1 noname 0.0130 27 C18 0.1419 4.3351 -2.0876 C.3 1 noname 0.0130 28 C19 -2.4345 5.5768 -2.5142 C.3 1 noname 0.0290 29 C20 0.0889 5.8887 -2.1890 C.3 1 noname 0.0290 30 N9 -1.2121 6.4052 -2.6907 N.3 1 noname 0.0110 31 S1 -1.4906 7.9895 -2.0487 S 1 noname -0.0613 32 O1 -1.4796 7.9270 -0.4600 O.2 1 noname -0.1932 33 O2 -0.3453 8.9727 -2.5484 O.2 1 noname -0.1932 34 C21 -3.0891 8.5936 -2.6144 C.3 1 noname 0.0604 35 H1 -7.9908 2.5618 6.2595 H 1 noname 0.0655 36 H2 -5.3477 -1.1101 3.9838 H 1 noname 0.0856 37 H3 -6.0869 3.1257 4.6938 H 1 noname 0.0641 38 H4 -4.2784 0.3530 3.0901 H 1 noname 0.1358 39 H5 -1.4761 0.8436 0.6354 H 1 noname 0.0843 40 H6 -2.0656 4.9827 1.7779 H 1 noname 0.0635 41 H7 -0.3025 4.4644 0.5818 H 1 noname 0.0515 42 H8 1.0279 2.5000 1.4163 H 1 noname 0.0250 43 H9 0.6863 1.6641 -0.1176 H 1 noname 0.0250 44 H10 1.6294 3.1736 -0.1176 H 1 noname 0.0250 45 H11 -3.1615 8.5936 3.0741 H 1 noname 0.1273 46 H12 -4.8410 9.0832 3.0741 H 1 noname 0.1273 47 H13 -6.6985 5.4194 6.5589 H 1 noname 0.0312 48 H14 -7.8290 6.0827 5.3546 H 1 noname 0.0312 49 H15 -7.4478 4.3440 5.3546 H 1 noname 0.0312 50 H16 -3.0236 3.6831 -1.7152 H 1 noname 0.0444 51 H17 -2.5350 5.0030 -0.4569 H 1 noname 0.0444 52 H18 1.0690 4.0838 -1.5725 H 1 noname 0.0444 53 H19 -0.0482 3.9468 -3.0882 H 1 noname 0.0444 54 H20 -2.5417 5.0468 -3.4606 H 1 noname 0.0458 55 H21 -3.1990 6.2861 -2.1971 H 1 noname 0.0458 56 H22 0.1728 6.2737 -1.1727 H 1 noname 0.0458 57 H23 0.8188 6.1801 -2.9442 H 1 noname 0.0458 58 H24 -3.7138 8.8298 -1.7530 H 1 noname 0.0440 59 H25 -2.9460 9.4910 -3.2164 H 1 noname 0.0440 60 H26 -3.5753 7.8260 -3.2164 H 1 noname 0.0440 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 2 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 2 11 9 11 1 12 10 12 1 13 11 13 1 14 11 14 2 15 12 15 2 16 13 16 2 17 13 17 1 18 14 15 1 19 18 15 1 20 16 19 1 21 17 20 2 22 18 21 1 23 18 22 1 24 19 23 2 25 19 24 1 26 20 25 1 27 20 23 1 28 21 26 1 29 21 27 1 30 26 28 1 31 27 29 1 32 28 30 1 33 29 30 1 34 30 31 1 35 31 32 2 36 31 33 2 37 31 34 1 38 4 35 1 39 5 36 1 40 6 37 1 41 8 38 1 42 12 39 1 43 14 40 1 44 18 41 1 45 22 42 1 46 22 43 1 47 22 44 1 48 24 45 1 49 24 46 1 50 25 47 1 51 25 48 1 52 25 49 1 53 26 50 1 54 26 51 1 55 27 52 1 56 27 53 1 57 28 54 1 58 28 55 1 59 29 56 1 60 29 57 1 61 34 58 1 62 34 59 1 63 34 60 1 @SUBSTRUCTURE 1 noname 1