@MOLECULE 116073 68 71 1 SMALL USER_CHARGES @ATOM 1 F1 4.7728 -2.2804 2.6263 F 1 noname -0.1435 2 C1 3.4433 -2.0738 2.8897 C.3 1 noname 0.5273 3 F2 3.2037 -2.2828 4.2233 F 1 noname -0.1435 4 F3 2.6895 -2.9462 2.1478 F 1 noname -0.1435 5 O1 3.0951 -0.7398 2.5495 O.3 1 noname -0.2022 6 C2 1.7860 -0.5364 2.8089 C.2 1 noname 0.0524 7 C3 1.3461 -0.0630 4.0824 C.2 1 noname 0.0347 8 C4 0.7895 -0.7851 1.8243 C.2 1 noname 0.0201 9 C5 2.3384 0.3522 5.0897 C.2 1 noname 0.0291 10 C6 -0.0212 0.1459 4.4331 C.2 1 noname 0.0008 11 C7 -0.6029 -0.5745 2.1147 C.2 1 noname -0.0030 12 O2 2.6997 -0.4235 6.0008 O.2 1 noname -0.2919 13 N1 2.8963 1.7319 4.9827 N.3 1 noname -0.0637 14 C8 -0.9967 -0.1042 3.4322 C.2 1 noname -0.0230 15 C9 -1.6253 -0.8305 1.1195 C.2 1 noname 0.0476 16 C10 3.5971 2.0669 6.2553 C.3 1 noname 0.0190 17 C11 2.0461 2.8188 4.3517 C.3 1 noname 0.0190 18 N2 -2.7728 -0.0849 1.2723 N.2 1 noname -0.2224 19 C12 -1.5652 -1.7866 0.0391 C.2 1 noname 0.0405 20 C13 2.6918 2.8077 7.2941 C.3 1 noname 0.0118 21 C14 1.5131 3.9243 5.3071 C.3 1 noname 0.0118 22 C15 -3.8849 -0.2072 0.4932 C.2 1 noname 0.0454 23 C16 -0.5713 -2.5962 -0.3006 C.1 1 noname -0.0101 24 C17 -2.7272 -1.8983 -0.7489 C.2 1 noname 0.0369 25 N3 1.4690 3.4581 6.7193 N.3 1 noname -0.2983 26 N4 -3.8270 -1.1318 -0.5072 N.2 1 noname -0.2311 27 C18 0.3144 -3.3426 -0.6404 C.1 1 noname -0.0269 28 C19 -2.7536 -2.8572 -1.8495 C.3 1 noname 0.0467 29 C20 1.0515 4.5608 7.5837 C.3 1 noname 0.0041 30 C21 1.3024 -4.1585 -1.0012 C.2 1 noname -0.0258 31 C22 -3.8782 -3.8684 -1.6180 C.3 1 noname -0.0597 32 C23 0.7340 4.0221 8.9801 C.3 1 noname -0.0498 33 C24 2.1797 5.5899 7.6784 C.3 1 noname -0.0498 34 C25 2.5889 -4.0390 -0.3878 C.2 1 noname 0.0129 35 C26 1.1083 -5.1702 -2.0005 C.2 1 noname -0.0243 36 N5 3.5779 -4.9127 -0.7977 N.2 1 noname -0.2633 37 C27 2.1444 -6.0615 -2.4079 C.2 1 noname -0.0315 38 C28 3.3988 -5.8886 -1.7586 C.2 1 noname 0.0173 39 N6 4.4244 -6.6868 -2.0852 N.3 1 noname -0.1209 40 H1 1.0953 -1.1396 0.8399 H 1 noname 0.0657 41 H2 -0.3097 0.4838 5.4284 H 1 noname 0.0631 42 H3 -2.0459 0.0646 3.6748 H 1 noname 0.0629 43 H4 3.8577 1.1041 6.6948 H 1 noname 0.0449 44 H5 4.3830 2.7655 5.9680 H 1 noname 0.0449 45 H6 2.7149 3.3258 3.6562 H 1 noname 0.0449 46 H7 1.1635 2.2994 3.9784 H 1 noname 0.0449 47 H8 2.3078 2.0426 7.9688 H 1 noname 0.0444 48 H9 3.2859 3.6327 7.6873 H 1 noname 0.0444 49 H10 2.2385 4.7378 5.2919 H 1 noname 0.0444 50 H11 0.4759 4.1137 5.0308 H 1 noname 0.0444 51 H12 -4.7730 0.4020 0.6612 H 1 noname 0.1061 52 H13 -3.0055 -2.2831 -2.7412 H 1 noname 0.0329 53 H14 -1.8087 -3.3981 -1.7985 H 1 noname 0.0329 54 H15 0.1642 5.0031 7.1309 H 1 noname 0.0461 55 H16 -4.0296 -4.0046 -0.5472 H 1 noname 0.0234 56 H17 -4.7981 -3.4988 -2.0710 H 1 noname 0.0234 57 H18 -3.6079 -4.8223 -2.0710 H 1 noname 0.0234 58 H19 0.7388 2.9323 8.9589 H 1 noname 0.0246 59 H20 1.4863 4.3751 9.6854 H 1 noname 0.0246 60 H21 -0.2494 4.3751 9.2907 H 1 noname 0.0246 61 H22 2.4007 5.7914 8.7266 H 1 noname 0.0246 62 H23 3.0709 5.1982 7.1881 H 1 noname 0.0246 63 H24 1.8714 6.5132 7.1881 H 1 noname 0.0246 64 H25 2.8116 -3.2959 0.3779 H 1 noname 0.0853 65 H26 0.1299 -5.2661 -2.4713 H 1 noname 0.0637 66 H27 1.9873 -6.8268 -3.1680 H 1 noname 0.0656 67 H28 4.2738 -7.6778 -2.2083 H 1 noname 0.1257 68 H29 5.3482 -6.2973 -2.2083 H 1 noname 0.1257 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 5 6 1 6 6 7 2 7 6 8 1 8 7 9 1 9 7 10 1 10 8 11 2 11 9 12 2 12 9 13 1 13 10 14 2 14 11 15 1 15 11 14 1 16 13 16 1 17 13 17 1 18 15 18 2 19 15 19 1 20 16 20 1 21 17 21 1 22 18 22 1 23 19 23 1 24 19 24 2 25 20 25 1 26 21 25 1 27 22 26 2 28 23 27 3 29 24 28 1 30 24 26 1 31 25 29 1 32 27 30 1 33 28 31 1 34 29 32 1 35 29 33 1 36 30 34 2 37 30 35 1 38 34 36 1 39 35 37 2 40 36 38 2 41 37 38 1 42 38 39 1 43 8 40 1 44 10 41 1 45 14 42 1 46 16 43 1 47 16 44 1 48 17 45 1 49 17 46 1 50 20 47 1 51 20 48 1 52 21 49 1 53 21 50 1 54 22 51 1 55 28 52 1 56 28 53 1 57 29 54 1 58 31 55 1 59 31 56 1 60 31 57 1 61 32 58 1 62 32 59 1 63 32 60 1 64 33 61 1 65 33 62 1 66 33 63 1 67 34 64 1 68 35 65 1 69 37 66 1 70 39 67 1 71 39 68 1 @SUBSTRUCTURE 1 noname 1