@MOLECULE 116057 62 65 1 SMALL USER_CHARGES @ATOM 1 Cl1 3.4634 -1.2083 2.9992 Cl 1 noname -0.0699 2 C1 1.8322 -0.7940 3.1160 C.2 1 noname 0.0426 3 C2 1.3133 -0.1406 4.2750 C.2 1 noname 0.0570 4 C3 0.9189 -1.0817 2.0638 C.2 1 noname 0.0130 5 C4 -0.0582 0.2115 4.4519 C.2 1 noname 0.0426 6 C5 2.2349 0.3149 5.3307 C.2 1 noname 0.0347 7 C6 -0.4714 -0.7331 2.1783 C.2 1 noname 0.0026 8 Cl2 -0.5991 0.9462 5.8709 Cl 1 noname -0.0699 9 C7 -0.9493 -0.0810 3.3860 C.2 1 noname 0.0130 10 O1 2.4360 -0.3721 6.3554 O.2 1 noname -0.2910 11 N1 2.9194 1.6257 5.1325 N.3 1 noname -0.0631 12 C8 -1.4102 -1.0272 1.1137 C.2 1 noname 0.0476 13 C9 3.5192 2.0556 6.4280 C.3 1 noname 0.0189 14 C10 2.2335 2.6913 4.2978 C.3 1 noname 0.0189 15 N2 -2.4973 -0.1839 1.0593 N.2 1 noname -0.2221 16 C11 -1.3288 -2.1068 0.1581 C.2 1 noname 0.0407 17 C12 2.5851 2.9811 7.2757 C.3 1 noname 0.0116 18 C13 1.7087 3.9397 5.0627 C.3 1 noname 0.0116 19 C14 -3.5343 -0.3132 0.1838 C.2 1 noname 0.0454 20 C15 -0.3813 -3.0241 0.0184 C.1 1 noname -0.0101 21 C16 -2.4136 -2.2228 -0.7327 C.2 1 noname 0.0370 22 N3 1.4861 3.6494 6.5048 N.3 1 noname -0.2996 23 N4 -3.4602 -1.3519 -0.6964 N.2 1 noname -0.2308 24 C17 0.4644 -3.8705 -0.1400 C.1 1 noname -0.0269 25 C18 -2.4162 -3.3010 -1.7172 C.3 1 noname 0.0467 26 C19 1.0844 4.8755 7.1924 C.3 1 noname 0.0114 27 C20 1.4077 -4.7961 -0.3005 C.2 1 noname -0.0258 28 C21 -3.6423 -4.1894 -1.4973 C.3 1 noname -0.0597 29 C22 0.5859 4.5322 8.5976 C.3 1 noname 0.0478 30 C23 2.6336 -4.7025 0.4302 C.2 1 noname 0.0129 31 C24 1.2242 -5.9018 -1.1970 C.2 1 noname -0.0243 32 C25 0.2117 5.6745 9.2382 C.1 1 noname 0.0616 33 N5 3.5774 -5.6912 0.2277 N.2 1 noname -0.2633 34 C26 2.2130 -6.9111 -1.3902 C.2 1 noname -0.0315 35 N6 -0.1037 6.6372 9.7781 N.1 1 noname -0.1962 36 C27 3.4082 -6.7580 -0.6332 C.2 1 noname 0.0173 37 N7 4.3869 -7.6648 -0.7578 N.3 1 noname -0.1209 38 H1 1.2871 -1.5728 1.1631 H 1 noname 0.0645 39 H2 -1.9983 0.1945 3.4946 H 1 noname 0.0645 40 H3 3.6501 1.1349 6.9966 H 1 noname 0.0449 41 H4 4.3876 2.6534 6.1513 H 1 noname 0.0449 42 H5 3.0090 3.0599 3.6263 H 1 noname 0.0449 43 H6 1.3495 2.1997 3.8918 H 1 noname 0.0449 44 H7 2.0714 2.3329 7.9857 H 1 noname 0.0444 45 H8 3.2080 3.7995 7.6368 H 1 noname 0.0444 46 H9 2.5006 4.6883 5.0356 H 1 noname 0.0444 47 H10 0.7241 4.1731 4.6576 H 1 noname 0.0444 48 H11 -4.3778 0.3772 0.1873 H 1 noname 0.1061 49 H12 -2.5284 -2.8196 -2.6886 H 1 noname 0.0329 50 H13 -1.5319 -3.9022 -1.5057 H 1 noname 0.0329 51 H14 1.9918 5.4696 7.3014 H 1 noname 0.0441 52 H15 0.2381 5.2711 6.6308 H 1 noname 0.0441 53 H16 -3.8139 -4.3137 -0.4281 H 1 noname 0.0234 54 H17 -4.5155 -3.7229 -1.9536 H 1 noname 0.0234 55 H18 -3.4711 -5.1643 -1.9536 H 1 noname 0.0234 56 H19 -0.3313 3.9498 8.5111 H 1 noname 0.0437 57 H20 1.4223 4.1482 9.1816 H 1 noname 0.0437 58 H21 2.8446 -3.8926 1.1286 H 1 noname 0.0853 59 H22 0.2919 -5.9784 -1.7565 H 1 noname 0.0637 60 H23 2.0644 -7.7472 -2.0735 H 1 noname 0.0656 61 H24 4.1613 -8.6481 -0.8048 H 1 noname 0.1257 62 H25 5.3502 -7.3649 -0.8048 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 1 23 18 22 1 24 19 23 2 25 20 24 3 26 21 25 1 27 21 23 1 28 22 26 1 29 24 27 1 30 25 28 1 31 26 29 1 32 27 30 2 33 27 31 1 34 29 32 1 35 30 33 1 36 31 34 2 37 32 35 3 38 33 36 2 39 34 36 1 40 36 37 1 41 4 38 1 42 9 39 1 43 13 40 1 44 13 41 1 45 14 42 1 46 14 43 1 47 17 44 1 48 17 45 1 49 18 46 1 50 18 47 1 51 19 48 1 52 25 49 1 53 25 50 1 54 26 51 1 55 26 52 1 56 28 53 1 57 28 54 1 58 28 55 1 59 29 56 1 60 29 57 1 61 30 58 1 62 31 59 1 63 34 60 1 64 37 61 1 65 37 62 1 @SUBSTRUCTURE 1 noname 1