@MOLECULE 125513 62 66 1 SMALL USER_CHARGES @ATOM 1 S1 1.1116 0.8225 0.4416 S 1 noname -0.0591 2 O1 1.9741 0.2536 1.6669 O.2 1 noname -0.1922 3 O2 1.0673 2.4260 0.4218 O.2 1 noname -0.1922 4 N1 -0.5173 0.1766 0.5255 N.3 1 noname 0.0139 5 C1 1.5972 0.1425 -1.2071 C.3 1 noname 0.0732 6 C2 -0.9412 0.2317 -0.8986 C.3 1 noname 0.0415 7 C3 -1.4770 0.3881 1.6420 C.3 1 noname 0.0293 8 C4 0.2293 -0.3905 -1.7068 C.3 1 noname -0.0172 9 C5 -2.2871 -0.5291 -1.0751 C.3 1 noname 0.0157 10 C6 -2.6569 -0.6237 1.4097 C.3 1 noname 0.0128 11 N2 -2.5201 -1.3992 0.1262 N.3 1 noname -0.2960 12 C7 -3.5741 -2.4282 -0.0750 C.3 1 noname 0.0251 13 C8 -3.3280 -3.4973 -1.0983 C.2 1 noname -0.0293 14 C9 -4.3768 -4.3497 -1.4895 C.2 1 noname 0.0174 15 C10 -2.1003 -3.6874 -1.7677 C.2 1 noname 0.0031 16 N3 -4.1901 -5.2517 -2.5055 N.2 1 noname -0.2455 17 C11 -1.8545 -4.6021 -2.8343 C.2 1 noname 0.0131 18 C12 -3.0205 -5.4165 -3.2178 C.2 1 noname 0.0633 19 C13 -0.4971 -4.5075 -3.3393 C.2 1 noname 0.0827 20 N4 -3.3741 -6.4033 -4.1750 N.3 1 noname 0.0154 21 N5 -0.0600 -5.3769 -4.2872 N.2 1 noname -0.2172 22 N6 0.4014 -3.5413 -2.8994 N.2 1 noname -0.2386 23 C14 -2.9950 -7.1500 -5.2991 C.2 1 noname 0.0044 24 C15 1.1916 -5.2836 -4.8238 C.2 1 noname 0.0964 25 C16 1.6562 -3.4254 -3.4110 C.2 1 noname 0.0686 26 C17 -3.8428 -8.1867 -5.8436 C.2 1 noname 0.0025 27 C18 -1.7455 -6.9286 -5.9451 C.2 1 noname 0.0228 28 N7 2.0352 -4.3039 -4.3802 N.2 1 noname -0.2274 29 N8 1.5883 -6.1417 -5.7735 N.3 1 noname -0.0771 30 C19 2.5695 -2.3904 -2.9354 C.3 1 noname 0.0696 31 N9 -3.3669 -8.9272 -6.9117 N.2 1 noname -0.2146 32 C20 -1.2574 -7.6926 -7.0376 C.2 1 noname 0.0783 33 C21 -2.1308 -8.7194 -7.4976 C.2 1 noname 0.0787 34 F1 -0.0958 -7.4707 -7.5798 F 1 noname -0.1465 35 O3 -1.7449 -9.5053 -8.5253 O.3 1 noname -0.2346 36 C22 -1.0554 -10.6395 -8.0208 C.3 1 noname 0.0441 37 H1 1.8789 0.9425 -1.8917 H 1 noname 0.0478 38 H2 2.2399 -0.7307 -1.0953 H 1 noname 0.0478 39 H3 -1.1190 1.2601 -1.2129 H 1 noname 0.0495 40 H4 -0.9568 0.1032 2.5565 H 1 noname 0.0458 41 H5 -1.8664 1.3999 1.5290 H 1 noname 0.0458 42 H6 0.1176 -0.0386 -2.7324 H 1 noname 0.0297 43 H7 0.2184 -1.4592 -1.4930 H 1 noname 0.0297 44 H8 -3.0853 0.2132 -1.0735 H 1 noname 0.0447 45 H9 -2.1725 -1.2043 -1.9231 H 1 noname 0.0447 46 H10 -2.5943 -1.3690 2.2026 H 1 noname 0.0444 47 H11 -3.5630 -0.0298 1.2902 H 1 noname 0.0444 48 H12 -3.6331 -2.9546 0.8776 H 1 noname 0.0481 49 H13 -4.4361 -1.8732 -0.4453 H 1 noname 0.0481 50 H14 -5.3489 -4.3108 -0.9980 H 1 noname 0.0843 51 H15 -1.2663 -3.0720 -1.4304 H 1 noname 0.0635 52 H16 -4.3122 -6.7106 -3.9612 H 1 noname 0.1358 53 H17 -4.8351 -8.4087 -5.4512 H 1 noname 0.0857 54 H18 -1.1182 -6.1167 -5.5772 H 1 noname 0.0672 55 H19 0.9307 -6.4651 -6.4685 H 1 noname 0.1273 56 H20 2.5449 -6.4651 -5.7943 H 1 noname 0.1273 57 H21 2.5753 -2.3839 -1.8454 H 1 noname 0.0312 58 H22 3.5749 -2.5962 -3.3028 H 1 noname 0.0312 59 H23 2.2402 -1.4185 -3.3028 H 1 noname 0.0312 60 H24 -1.0686 -10.6178 -6.9311 H 1 noname 0.0535 61 H25 -1.5447 -11.5480 -8.3721 H 1 noname 0.0535 62 H26 -0.0237 -10.6234 -8.3721 H 1 noname 0.0535 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 6 4 1 6 4 7 1 7 5 8 1 8 6 9 1 9 6 8 1 10 7 10 1 11 9 11 1 12 10 11 1 13 11 12 1 14 12 13 1 15 13 14 2 16 13 15 1 17 14 16 1 18 15 17 2 19 16 18 2 20 17 19 1 21 17 18 1 22 18 20 1 23 19 21 2 24 19 22 1 25 20 23 1 26 21 24 1 27 22 25 2 28 23 26 2 29 23 27 1 30 24 28 2 31 24 29 1 32 25 30 1 33 25 28 1 34 26 31 1 35 27 32 2 36 31 33 2 37 32 34 1 38 32 33 1 39 33 35 1 40 35 36 1 41 5 37 1 42 5 38 1 43 6 39 1 44 7 40 1 45 7 41 1 46 8 42 1 47 8 43 1 48 9 44 1 49 9 45 1 50 10 46 1 51 10 47 1 52 12 48 1 53 12 49 1 54 14 50 1 55 15 51 1 56 20 52 1 57 26 53 1 58 27 54 1 59 29 55 1 60 29 56 1 61 30 57 1 62 30 58 1 63 30 59 1 64 36 60 1 65 36 61 1 66 36 62 1 @SUBSTRUCTURE 1 noname 1