@MOLECULE 125442 66 70 1 SMALL USER_CHARGES @ATOM 1 S1 3.3124 0.0140 5.9692 S 1 noname -0.0613 2 O1 2.0586 0.8157 6.5290 O.2 1 noname -0.1932 3 O2 4.2042 0.9810 5.0762 O.2 1 noname -0.1932 4 N1 2.7636 -1.3176 5.0072 N.3 1 noname 0.0110 5 C1 4.2925 -0.6046 7.3464 C.3 1 noname 0.0604 6 C2 2.2552 -0.8107 3.7013 C.3 1 noname 0.0290 7 C3 3.8566 -2.3168 4.8743 C.3 1 noname 0.0290 8 C4 1.7056 -1.9805 2.8343 C.3 1 noname 0.0130 9 C5 3.2722 -3.5722 4.1752 C.3 1 noname 0.0130 10 N2 2.5504 -3.2345 2.8893 N.3 1 noname -0.2938 11 C6 1.9833 -4.4087 2.1192 C.3 1 noname 0.0337 12 C7 3.0359 -5.4523 1.8291 C.2 1 noname -0.0312 13 C8 0.5857 -4.9137 2.6328 C.3 1 noname -0.0453 14 C9 4.1895 -5.0703 1.0990 C.2 1 noname 0.0138 15 C10 2.9950 -6.7879 2.3116 C.2 1 noname -0.0051 16 N3 5.2073 -5.9570 0.9137 N.2 1 noname -0.2479 17 C11 4.0229 -7.7310 2.1023 C.2 1 noname 0.0053 18 C12 5.1704 -7.2526 1.3783 C.2 1 noname 0.0551 19 C13 3.8180 -9.0459 2.6293 C.2 1 noname 0.0642 20 N4 6.2220 -8.0748 1.0713 N.3 1 noname 0.0137 21 N5 3.1525 -9.2190 3.8293 N.2 1 noname -0.2501 22 C14 4.2848 -10.2340 2.0262 C.2 1 noname 0.0373 23 C15 6.7634 -8.2877 -0.1622 C.2 1 noname 0.0044 24 C16 3.0189 -10.4003 4.5080 C.2 1 noname 0.0550 25 N6 4.8499 -10.5042 0.8457 N.2 1 noname -0.2203 26 C17 4.1800 -11.4252 2.7459 C.2 1 noname 0.1148 27 C18 7.8632 -9.1895 -0.3186 C.2 1 noname 0.0024 28 C19 6.2308 -7.6506 -1.3317 C.2 1 noname 0.0227 29 N7 3.5763 -11.5138 3.9623 N.2 1 noname -0.2291 30 C20 2.3005 -10.4624 5.7775 C.3 1 noname 0.0663 31 C21 5.1455 -11.8170 0.8805 C.2 1 noname -0.0476 32 N8 4.7473 -12.3961 2.0314 N.3 1 noname 0.0020 33 N9 8.3747 -9.3914 -1.5922 N.2 1 noname -0.2146 34 C22 6.7686 -7.8636 -2.6348 C.2 1 noname 0.0783 35 C23 7.8626 -8.7621 -2.7145 C.2 1 noname 0.0786 36 F1 6.2850 -7.2698 -3.6866 F 1 noname -0.1465 37 O3 8.4207 -9.0111 -3.9182 O.3 1 noname -0.2346 38 C24 7.7667 -10.1167 -4.5235 C.3 1 noname 0.0441 39 H1 4.2856 -1.6946 7.3367 H 1 noname 0.0440 40 H2 5.3179 -0.2470 7.2522 H 1 noname 0.0440 41 H3 3.8677 -0.2470 8.2843 H 1 noname 0.0440 42 H4 1.4125 -0.1631 3.9433 H 1 noname 0.0458 43 H5 3.1239 -0.4041 3.1835 H 1 noname 0.0458 44 H6 4.5964 -1.8767 4.2056 H 1 noname 0.0458 45 H7 4.1390 -2.6008 5.8881 H 1 noname 0.0458 46 H8 0.7465 -2.2610 3.2697 H 1 noname 0.0444 47 H9 1.7566 -1.6451 1.7984 H 1 noname 0.0444 48 H10 4.1217 -4.1894 3.8826 H 1 noname 0.0444 49 H11 2.5107 -3.9745 4.8433 H 1 noname 0.0444 50 H12 1.7599 -4.0327 1.1208 H 1 noname 0.0515 51 H13 0.5785 -4.9163 3.7228 H 1 noname 0.0250 52 H14 -0.1975 -4.2504 2.2659 H 1 noname 0.0250 53 H15 0.4073 -5.9244 2.2659 H 1 noname 0.0250 54 H16 4.2961 -4.0735 0.6711 H 1 noname 0.0843 55 H17 2.1207 -7.1092 2.8776 H 1 noname 0.0634 56 H18 6.6442 -8.5789 1.8379 H 1 noname 0.1358 57 H19 8.3074 -9.7179 0.5249 H 1 noname 0.0857 58 H20 5.3813 -6.9759 -1.2256 H 1 noname 0.0672 59 H21 2.1433 -11.5046 6.0554 H 1 noname 0.0312 60 H22 2.8856 -9.9645 6.5508 H 1 noname 0.0312 61 H23 1.3364 -9.9645 5.6742 H 1 noname 0.0312 62 H24 5.6481 -12.3483 0.0723 H 1 noname 0.1013 63 H25 4.8527 -13.3630 2.3037 H 1 noname 0.1552 64 H26 7.3763 -10.7766 -3.7488 H 1 noname 0.0535 65 H27 6.9449 -9.7580 -5.1432 H 1 noname 0.0535 66 H28 8.4769 -10.6642 -5.1432 H 1 noname 0.0535 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 7 1 7 6 8 1 8 7 9 1 9 8 10 1 10 9 10 1 11 11 10 1 12 11 12 1 13 11 13 1 14 12 14 2 15 12 15 1 16 14 16 1 17 15 17 2 18 16 18 2 19 17 19 1 20 17 18 1 21 18 20 1 22 19 21 2 23 19 22 1 24 20 23 1 25 21 24 1 26 22 25 1 27 22 26 2 28 23 27 2 29 23 28 1 30 24 29 2 31 24 30 1 32 25 31 2 33 26 32 1 34 26 29 1 35 27 33 1 36 28 34 2 37 31 32 1 38 33 35 2 39 34 36 1 40 34 35 1 41 35 37 1 42 37 38 1 43 5 39 1 44 5 40 1 45 5 41 1 46 6 42 1 47 6 43 1 48 7 44 1 49 7 45 1 50 8 46 1 51 8 47 1 52 9 48 1 53 9 49 1 54 11 50 1 55 13 51 1 56 13 52 1 57 13 53 1 58 14 54 1 59 15 55 1 60 20 56 1 61 27 57 1 62 28 58 1 63 30 59 1 64 30 60 1 65 30 61 1 66 31 62 1 67 32 63 1 68 38 64 1 69 38 65 1 70 38 66 1 @SUBSTRUCTURE 1 noname 1