@MOLECULE 115854 67 70 1 SMALL USER_CHARGES @ATOM 1 F1 2.8325 -1.8866 3.2189 F 1 noname -0.1568 2 C1 1.6840 -1.2772 3.2656 C.2 1 noname 0.0676 3 C2 1.3660 -0.3766 4.3210 C.2 1 noname 0.0465 4 C3 0.6998 -1.4829 2.2683 C.2 1 noname 0.0321 5 C4 2.3936 -0.1943 5.3552 C.2 1 noname 0.0322 6 C5 0.1133 0.3021 4.4371 C.2 1 noname 0.0037 7 C6 -0.5660 -0.8055 2.3195 C.2 1 noname -0.0001 8 O1 2.8337 -1.1771 5.9900 O.2 1 noname -0.2913 9 N1 2.9067 1.1815 5.6393 N.3 1 noname -0.0639 10 C7 -0.8485 0.0971 3.4179 C.2 1 noname -0.0216 11 C8 -1.5636 -1.0417 1.2871 C.2 1 noname 0.0476 12 C9 3.7193 1.1009 6.8580 C.3 1 noname 0.0218 13 C10 1.9389 2.2285 6.0537 C.3 1 noname 0.0077 14 N2 -2.7121 -0.2917 1.4069 N.2 1 noname -0.2222 15 C11 -1.4652 -1.9744 0.1880 C.2 1 noname 0.0406 16 C12 2.7715 1.2558 8.0606 C.3 1 noname 0.0241 17 C13 1.5927 2.0688 7.5393 C.3 1 noname -0.0229 18 C14 -3.7772 -0.3661 0.5617 C.2 1 noname 0.0454 19 C15 -0.4877 -2.8074 -0.1517 C.1 1 noname -0.0101 20 C16 -2.5753 -2.0333 -0.6717 C.2 1 noname 0.0370 21 N3 3.4338 1.9506 9.1540 N.3 1 noname -0.2995 22 N4 -3.6701 -1.2527 -0.4689 N.2 1 noname -0.2309 23 C17 0.3686 -3.5822 -0.5047 C.1 1 noname -0.0269 24 C18 -2.5527 -2.9519 -1.8063 C.3 1 noname 0.0467 25 C19 2.5094 2.0818 10.2791 C.3 1 noname -0.0043 26 C20 4.6086 1.1890 9.5748 C.3 1 noname -0.0043 27 C21 1.3224 -4.4302 -0.8821 C.2 1 noname -0.0258 28 C22 -3.7092 -3.9458 -1.6809 C.3 1 noname -0.0597 29 C23 3.2059 2.8125 11.4288 C.3 1 noname -0.0524 30 C24 4.1742 -0.2014 10.0429 C.3 1 noname -0.0524 31 C25 2.6206 -4.3524 -0.2868 C.2 1 noname 0.0129 32 C26 1.0820 -5.4335 -1.8787 C.2 1 noname -0.0243 33 N5 3.5758 -5.2577 -0.7118 N.2 1 noname -0.2633 34 C27 2.0831 -6.3575 -2.3020 C.2 1 noname -0.0315 35 C28 3.3520 -6.2250 -1.6697 C.2 1 noname 0.0173 36 N6 4.3470 -7.0551 -2.0112 N.3 1 noname -0.1209 37 H1 0.9191 -2.1708 1.4517 H 1 noname 0.0660 38 H2 -0.1028 0.9584 5.2802 H 1 noname 0.0631 39 H3 -1.7978 0.6293 3.4784 H 1 noname 0.0629 40 H4 4.1341 0.0932 6.8846 H 1 noname 0.0452 41 H5 4.3848 1.9639 6.8412 H 1 noname 0.0452 42 H6 2.4589 3.1802 5.9444 H 1 noname 0.0436 43 H7 1.0271 2.0375 5.4878 H 1 noname 0.0436 44 H8 2.4688 0.3067 8.5030 H 1 noname 0.0481 45 H9 1.6243 3.0527 8.0073 H 1 noname 0.0296 46 H10 0.6948 1.4560 7.6190 H 1 noname 0.0296 47 H11 -4.6656 0.2496 0.7023 H 1 noname 0.1061 48 H12 -2.7377 -2.3413 -2.6900 H 1 noname 0.0329 49 H13 -1.6237 -3.5150 -1.7176 H 1 noname 0.0329 50 H14 1.6979 2.7193 9.9281 H 1 noname 0.0427 51 H15 2.2987 1.0663 10.6145 H 1 noname 0.0427 52 H16 5.2184 1.0593 8.6807 H 1 noname 0.0427 53 H17 5.0137 1.7152 10.4392 H 1 noname 0.0427 54 H18 -3.9200 -4.1269 -0.6269 H 1 noname 0.0234 55 H19 -4.5958 -3.5342 -2.1632 H 1 noname 0.0234 56 H20 -3.4357 -4.8842 -2.1632 H 1 noname 0.0234 57 H21 3.6255 2.0831 12.1216 H 1 noname 0.0243 58 H22 4.0054 3.4374 11.0309 H 1 noname 0.0243 59 H23 2.4829 3.4374 11.9531 H 1 noname 0.0243 60 H24 4.1648 -0.2316 11.1324 H 1 noname 0.0243 61 H25 3.1747 -0.4162 9.6648 H 1 noname 0.0243 62 H26 4.8737 -0.9470 9.6648 H 1 noname 0.0243 63 H27 2.8770 -3.6174 0.4762 H 1 noname 0.0853 64 H28 0.0941 -5.4965 -2.3348 H 1 noname 0.0637 65 H29 1.8907 -7.1165 -3.0603 H 1 noname 0.0656 66 H30 4.1617 -8.0395 -2.1400 H 1 noname 0.1257 67 H31 5.2823 -6.6962 -2.1400 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 2 8 5 9 1 9 6 10 2 10 7 11 1 11 7 10 1 12 9 12 1 13 9 13 1 14 11 14 2 15 11 15 1 16 16 12 1 17 13 17 1 18 14 18 1 19 15 19 1 20 15 20 2 21 16 21 1 22 16 17 1 23 18 22 2 24 19 23 3 25 20 24 1 26 20 22 1 27 21 25 1 28 21 26 1 29 23 27 1 30 24 28 1 31 25 29 1 32 26 30 1 33 27 31 2 34 27 32 1 35 31 33 1 36 32 34 2 37 33 35 2 38 34 35 1 39 35 36 1 40 4 37 1 41 6 38 1 42 10 39 1 43 12 40 1 44 12 41 1 45 13 42 1 46 13 43 1 47 16 44 1 48 17 45 1 49 17 46 1 50 18 47 1 51 24 48 1 52 24 49 1 53 25 50 1 54 25 51 1 55 26 52 1 56 26 53 1 57 28 54 1 58 28 55 1 59 28 56 1 60 29 57 1 61 29 58 1 62 29 59 1 63 30 60 1 64 30 61 1 65 30 62 1 66 31 63 1 67 32 64 1 68 34 65 1 69 36 66 1 70 36 67 1 @SUBSTRUCTURE 1 noname 1