@MOLECULE 115998 65 69 1 SMALL USER_CHARGES @ATOM 1 F1 -4.2004 -1.4591 -4.2585 F 1 noname -0.1568 2 C1 -4.0371 -0.1747 -4.1310 C.2 1 noname 0.0676 3 C2 -2.8925 0.3894 -3.4867 C.2 1 noname 0.0465 4 C3 -4.9829 0.7620 -4.6218 C.2 1 noname 0.0321 5 C4 -1.8703 -0.6035 -3.1304 C.2 1 noname 0.0324 6 C5 -2.7077 1.7947 -3.2752 C.2 1 noname 0.0037 7 C6 -4.8185 2.2004 -4.4846 C.2 1 noname -0.0001 8 O1 -2.0255 -1.7995 -3.4591 O.2 1 noname -0.2913 9 N1 -0.6622 -0.1990 -2.3875 N.3 1 noname -0.0631 10 C7 -3.6717 2.6876 -3.7857 C.2 1 noname -0.0216 11 C8 -5.7666 3.1726 -5.0032 C.2 1 noname 0.0476 12 C9 -0.2710 -1.0932 -1.2841 C.3 1 noname 0.0218 13 C10 0.2645 0.9180 -2.7503 C.3 1 noname 0.0190 14 N2 -5.4785 4.5250 -4.8472 N.2 1 noname -0.2222 15 C11 -7.0033 2.8500 -5.6634 C.2 1 noname 0.0406 16 C12 -0.0568 -0.2355 -0.0141 C.3 1 noname 0.0229 17 C13 0.3084 1.8888 -1.5283 C.3 1 noname 0.0119 18 C14 -6.2949 5.5307 -5.2706 C.2 1 noname 0.0454 19 C15 -7.4302 1.6500 -5.8982 C.1 1 noname -0.0101 20 C16 -7.8367 3.8990 -6.0932 C.2 1 noname 0.0370 21 N3 -0.2048 1.2674 -0.2531 N.3 1 noname -0.2977 22 C17 1.3282 -0.6023 0.5787 C.3 1 noname -0.0362 23 N4 -7.4604 5.1907 -5.8840 N.2 1 noname -0.2309 24 C18 -7.6949 0.4948 -6.0437 C.1 1 noname -0.0269 25 C19 -9.1008 3.6034 -6.7612 C.3 1 noname 0.0467 26 C20 0.0550 2.1167 0.9522 C.3 1 noname -0.0014 27 C21 1.5240 0.2226 1.8777 C.3 1 noname -0.0505 28 C22 -7.9652 -0.7780 -6.1881 C.2 1 noname -0.0258 29 C23 -9.0921 4.2159 -8.1632 C.3 1 noname -0.0597 30 C24 1.3912 1.7594 1.6721 C.3 1 noname -0.0403 31 C25 -8.1609 -1.6074 -5.0457 C.2 1 noname 0.0129 32 C26 -8.1207 -1.2955 -7.5073 C.2 1 noname -0.0243 33 N5 -8.5096 -2.9117 -5.3073 N.2 1 noname -0.2633 34 C27 -8.4810 -2.6451 -7.7385 C.2 1 noname -0.0315 35 C28 -8.6736 -3.4452 -6.5732 C.2 1 noname 0.0173 36 N6 -9.0185 -4.7331 -6.7068 N.3 1 noname -0.1209 37 H1 -5.8658 0.3631 -5.1214 H 1 noname 0.0660 38 H2 -1.8444 2.1797 -2.7325 H 1 noname 0.0631 39 H3 -3.5299 3.7584 -3.6397 H 1 noname 0.0629 40 H4 -1.1248 -1.7468 -1.1055 H 1 noname 0.0452 41 H5 0.6921 -1.5193 -1.5654 H 1 noname 0.0452 42 H6 1.2545 0.4766 -2.8653 H 1 noname 0.0449 43 H7 -0.1966 1.4471 -3.5843 H 1 noname 0.0449 44 H8 -0.8526 -0.4521 0.6987 H 1 noname 0.0480 45 H9 1.3600 2.1049 -1.3399 H 1 noname 0.0444 46 H10 -0.3835 2.7011 -1.7510 H 1 noname 0.0444 47 H11 -6.0238 6.5761 -5.1230 H 1 noname 0.1061 48 H12 1.2852 -1.6521 0.8687 H 1 noname 0.0283 49 H13 2.0814 -0.2638 -0.1328 H 1 noname 0.0283 50 H14 -9.1333 2.5199 -6.8755 H 1 noname 0.0329 51 H15 -9.8716 4.1139 -6.1837 H 1 noname 0.0329 52 H16 0.1652 3.1314 0.5696 H 1 noname 0.0430 53 H17 -0.7502 1.8810 1.6481 H 1 noname 0.0430 54 H18 0.7037 -0.0627 2.5364 H 1 noname 0.0267 55 H19 2.5553 0.0504 2.1856 H 1 noname 0.0267 56 H20 -9.0875 3.4197 -8.9076 H 1 noname 0.0234 57 H21 -9.9813 4.8322 -8.2960 H 1 noname 0.0234 58 H22 -8.2014 4.8322 -8.2850 H 1 noname 0.0234 59 H23 2.1942 2.0497 0.9946 H 1 noname 0.0279 60 H24 1.3326 2.1990 2.6678 H 1 noname 0.0279 61 H25 -8.0489 -1.2601 -4.0186 H 1 noname 0.0853 62 H26 -7.9595 -0.6407 -8.3636 H 1 noname 0.0637 63 H27 -8.6022 -3.0417 -8.7465 H 1 noname 0.0656 64 H28 -9.9934 -4.9923 -6.7571 H 1 noname 0.1257 65 H29 -8.3035 -5.4448 -6.7571 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 22 1 23 17 21 1 24 18 23 2 25 19 24 3 26 20 25 1 27 20 23 1 28 21 26 1 29 22 27 1 30 24 28 1 31 25 29 1 32 26 30 1 33 27 30 1 34 28 31 2 35 28 32 1 36 31 33 1 37 32 34 2 38 33 35 2 39 34 35 1 40 35 36 1 41 4 37 1 42 6 38 1 43 10 39 1 44 12 40 1 45 12 41 1 46 13 42 1 47 13 43 1 48 16 44 1 49 17 45 1 50 17 46 1 51 18 47 1 52 22 48 1 53 22 49 1 54 25 50 1 55 25 51 1 56 26 52 1 57 26 53 1 58 27 54 1 59 27 55 1 60 29 56 1 61 29 57 1 62 29 58 1 63 30 59 1 64 30 60 1 65 31 61 1 66 32 62 1 67 34 63 1 68 36 64 1 69 36 65 1 @SUBSTRUCTURE 1 noname 1