@MOLECULE 172305 69 72 1 SMALL USER_CHARGES @ATOM 1 F1 5.6525 -1.0920 2.2898 F 1 noname -0.1570 2 C1 4.3650 -1.0560 2.4737 C.2 1 noname 0.0637 3 C2 3.7906 -0.4657 3.6455 C.2 1 noname 0.0393 4 C3 3.4597 -1.6015 1.5198 C.2 1 noname 0.0195 5 C4 4.5855 0.2632 4.6538 C.2 1 noname 0.0311 6 C5 2.3977 -0.4818 3.9366 C.2 1 noname -0.0003 7 C6 2.0108 -1.5700 1.7253 C.2 1 noname -0.0104 8 O1 4.2655 0.2299 5.8617 O.2 1 noname -0.2914 9 N1 5.7581 1.0274 4.2126 N.3 1 noname -0.0634 10 C7 1.5227 -1.0338 2.9663 C.2 1 noname -0.0350 11 C8 1.0476 -2.0364 0.7077 C.2 1 noname -0.0052 12 C9 6.6726 1.4294 5.3014 C.3 1 noname 0.0189 13 C10 5.7933 1.9100 3.0105 C.3 1 noname 0.0189 14 C11 -0.3133 -2.4994 0.9512 C.2 1 noname 0.0144 15 C12 1.5248 -2.0140 -0.6453 C.2 1 noname -0.0206 16 C13 8.0549 0.9959 4.7553 C.3 1 noname 0.0117 17 C14 7.1606 1.5578 2.3530 C.3 1 noname 0.0117 18 C15 -0.9729 -2.5527 2.0948 C.1 1 noname -0.0194 19 C16 -1.0922 -2.9768 -0.1292 C.2 1 noname 0.0216 20 C17 0.7110 -2.4921 -1.6980 C.2 1 noname -0.0093 21 N2 8.2978 1.4373 3.3331 N.3 1 noname -0.2984 22 C18 -1.6186 -2.6125 3.1128 C.1 1 noname -0.0286 23 N3 -0.5413 -2.9544 -1.3800 N.2 1 noname -0.2584 24 C19 -2.4461 -3.4792 0.0859 C.3 1 noname 0.0440 25 C20 9.3631 0.6259 2.7462 C.3 1 noname 0.0219 26 C21 -2.3144 -2.6734 4.2500 C.2 1 noname -0.0250 27 C22 -2.5260 -4.9391 -0.3650 C.3 1 noname -0.0597 28 C23 10.6460 0.8019 3.5610 C.3 1 noname 0.0590 29 C24 -1.7819 -2.0896 5.4419 C.2 1 noname 0.0132 30 C25 -3.5936 -3.3189 4.3161 C.2 1 noname -0.0240 31 O2 11.6806 0.0138 2.9910 O.3 1 noname -0.3832 32 N4 -2.5423 -2.1848 6.5945 N.2 1 noname -0.2618 33 C26 -4.3608 -3.4054 5.5157 C.2 1 noname -0.0301 34 C27 12.8713 0.1771 3.7473 C.3 1 noname 0.0356 35 C28 -3.7726 -2.8036 6.6639 C.2 1 noname 0.0184 36 N5 -4.4262 -2.8391 7.8332 N.3 1 noname -0.1129 37 C29 -4.6732 -1.5227 8.2737 C.3 1 noname -0.0101 38 H1 3.8815 -2.0493 0.6200 H 1 noname 0.0660 39 H2 2.0123 -0.0831 4.8750 H 1 noname 0.0631 40 H3 0.4536 -1.0462 3.1785 H 1 noname 0.0629 41 H4 6.6448 2.5169 5.3693 H 1 noname 0.0449 42 H5 6.4314 0.8225 6.1741 H 1 noname 0.0449 43 H6 4.9917 1.5889 2.3453 H 1 noname 0.0449 44 H7 5.8292 2.9410 3.3626 H 1 noname 0.0449 45 H8 2.5180 -1.6289 -0.8762 H 1 noname 0.0645 46 H9 8.8010 1.5187 5.3537 H 1 noname 0.0444 47 H10 8.0468 -0.0936 4.7244 H 1 noname 0.0444 48 H11 7.0488 0.5628 1.9223 H 1 noname 0.0444 49 H12 7.4226 2.4017 1.7147 H 1 noname 0.0444 50 H13 1.0430 -2.5041 -2.7362 H 1 noname 0.0839 51 H14 -2.6059 -3.4583 1.1639 H 1 noname 0.0329 52 H15 -3.0903 -2.8958 -0.5720 H 1 noname 0.0329 53 H16 9.0447 -0.4109 2.8540 H 1 noname 0.0454 54 H17 9.5441 1.0401 1.7543 H 1 noname 0.0454 55 H18 -2.5615 -5.5881 0.5100 H 1 noname 0.0234 56 H19 -3.4253 -5.0860 -0.9630 H 1 noname 0.0234 57 H20 -1.6480 -5.1832 -0.9630 H 1 noname 0.0234 58 H21 10.9751 1.8355 3.4537 H 1 noname 0.0579 59 H22 10.4756 0.3844 4.5534 H 1 noname 0.0579 60 H23 -0.8173 -1.5829 5.4713 H 1 noname 0.0853 61 H24 -4.0028 -3.7656 3.4100 H 1 noname 0.0637 62 H25 -5.3321 -3.8987 5.5527 H 1 noname 0.0656 63 H26 12.6337 0.1446 4.8106 H 1 noname 0.0529 64 H27 13.5680 -0.6256 3.5059 H 1 noname 0.0529 65 H28 13.3262 1.1378 3.5059 H 1 noname 0.0529 66 H29 -4.6846 -3.6986 8.2964 H 1 noname 0.1292 67 H30 -4.6776 -1.4991 9.3635 H 1 noname 0.0396 68 H31 -3.8917 -0.8616 7.8992 H 1 noname 0.0396 69 H32 -5.6411 -1.1898 7.8992 H 1 noname 0.0396 @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 12 16 1 17 13 17 1 18 14 18 1 19 14 19 1 20 15 20 2 21 16 21 1 22 17 21 1 23 18 22 3 24 19 23 2 25 19 24 1 26 20 23 1 27 21 25 1 28 22 26 1 29 24 27 1 30 25 28 1 31 26 29 2 32 26 30 1 33 28 31 1 34 29 32 1 35 30 33 2 36 31 34 1 37 32 35 2 38 33 35 1 39 35 36 1 40 36 37 1 41 4 38 1 42 6 39 1 43 10 40 1 44 12 41 1 45 12 42 1 46 13 43 1 47 13 44 1 48 15 45 1 49 16 46 1 50 16 47 1 51 17 48 1 52 17 49 1 53 20 50 1 54 24 51 1 55 24 52 1 56 25 53 1 57 25 54 1 58 27 55 1 59 27 56 1 60 27 57 1 61 28 58 1 62 28 59 1 63 29 60 1 64 30 61 1 65 33 62 1 66 34 63 1 67 34 64 1 68 34 65 1 69 36 66 1 70 37 67 1 71 37 68 1 72 37 69 1 @SUBSTRUCTURE 1 noname 1