@MOLECULE 50328599 64 70 1 SMALL USER_CHARGES @ATOM 1 F1 6.4938 -1.5617 0.3255 F 1 noname -0.1660 2 C1 6.0672 -2.8646 0.3300 C.3 1 noname 0.4176 3 F2 7.1256 -3.6911 0.6062 F 1 noname -0.1660 4 F3 5.5496 -3.1803 -0.8996 F 1 noname -0.1660 5 C2 5.0369 -3.0358 1.3502 C.2 1 noname -0.0102 6 C3 3.7181 -3.4786 0.9597 C.2 1 noname 0.0054 7 C4 5.3478 -2.7650 2.7049 C.2 1 noname 0.0025 8 N1 3.5085 -3.9780 -0.3644 N.3 1 noname -0.1239 9 C5 2.6584 -3.4263 1.9536 C.2 1 noname -0.0475 10 C6 4.3055 -2.8924 3.6948 C.2 1 noname -0.0395 11 C7 4.5780 -4.1058 -1.3765 C.3 1 noname 0.0267 12 C8 2.1853 -4.4153 -0.8183 C.3 1 noname 0.0267 13 C9 2.9331 -3.1128 3.3146 C.2 1 noname -0.0281 14 N2 4.6548 -2.8635 5.0483 N.3 1 noname -0.1193 15 C10 4.6246 -5.4922 -2.0849 C.3 1 noname 0.0599 16 C11 2.1909 -5.8199 -1.5044 C.3 1 noname 0.0599 17 C12 4.8116 -3.9863 5.9140 C.2 1 noname 0.0144 18 C13 4.8721 -1.5764 5.5194 C.2 1 noname 0.1011 19 O1 3.5192 -6.3700 -1.7351 O.3 1 noname -0.3786 20 C14 4.5756 -5.3829 5.6345 C.2 1 noname 0.0163 21 C15 5.2491 -3.7268 7.2770 C.2 1 noname 0.0111 22 O2 4.6760 -0.6108 4.7502 O.2 1 noname -0.2762 23 C16 5.3062 -1.3211 6.8352 C.2 1 noname 0.0509 24 C17 4.7323 -6.3610 6.7017 C.2 1 noname 0.0401 25 C18 4.1835 -5.8951 4.3709 C.2 1 noname -0.0116 26 C19 5.4227 -4.7243 8.2625 C.2 1 noname 0.0094 27 C20 5.5019 -2.4090 7.7029 C.2 1 noname 0.0024 28 N3 5.1506 -6.0052 7.9392 N.2 1 noname -0.2438 29 C21 4.4812 -7.7485 6.5828 C.2 1 noname -0.0082 30 C22 3.9258 -7.2860 4.1826 C.2 1 noname -0.0331 31 C23 4.0787 -8.1630 5.3015 C.2 1 noname -0.0284 32 C24 3.5486 -7.8340 2.8854 C.2 1 noname -0.0129 33 C25 4.1320 -7.3517 1.6592 C.2 1 noname 0.0035 34 C26 2.5986 -8.9163 2.7179 C.2 1 noname -0.0214 35 N4 3.7974 -7.9204 0.4520 N.2 1 noname -0.2447 36 C27 2.2482 -9.5019 1.4646 C.2 1 noname 0.0063 37 C28 2.8940 -8.9483 0.3282 C.2 1 noname 0.0246 38 C29 1.0327 -10.1608 1.3209 C.2 1 noname -0.0398 39 C30 2.5911 -9.4408 -0.9358 C.2 1 noname -0.0164 40 C31 0.4497 -10.2776 0.0645 C.2 1 noname -0.0589 41 C32 1.3250 -10.1102 -1.0810 C.2 1 noname -0.0523 42 H1 6.3601 -2.4670 2.9778 H 1 noname 0.0646 43 H2 1.6256 -3.6284 1.6694 H 1 noname 0.0640 44 H3 4.3257 -3.3706 -2.1407 H 1 noname 0.0458 45 H4 5.5060 -4.0094 -0.8128 H 1 noname 0.0458 46 H5 1.5972 -4.5071 0.0948 H 1 noname 0.0458 47 H6 1.9009 -3.6883 -1.5790 H 1 noname 0.0458 48 H7 2.1219 -3.0440 4.0394 H 1 noname 0.0640 49 H8 4.5018 -5.3112 -3.1527 H 1 noname 0.0579 50 H9 5.5109 -6.0102 -1.7183 H 1 noname 0.0579 51 H10 1.7268 -6.5182 -0.8079 H 1 noname 0.0579 52 H11 1.7754 -5.6897 -2.5036 H 1 noname 0.0579 53 H12 5.4872 -0.3015 7.1754 H 1 noname 0.0675 54 H13 4.0784 -5.2087 3.5308 H 1 noname 0.0636 55 H14 5.7669 -4.5056 9.2734 H 1 noname 0.0846 56 H15 5.8540 -2.2285 8.7186 H 1 noname 0.0631 57 H16 4.5894 -8.4446 7.4145 H 1 noname 0.0645 58 H17 3.8734 -9.2251 5.1679 H 1 noname 0.0629 59 H18 4.8491 -6.5309 1.6444 H 1 noname 0.0846 60 H19 2.1096 -9.3216 3.6037 H 1 noname 0.0636 61 H20 0.5368 -10.5860 2.1935 H 1 noname 0.0629 62 H21 3.2972 -9.3111 -1.7560 H 1 noname 0.0645 63 H22 -0.6173 -10.4854 -0.0166 H 1 noname 0.0622 64 H23 1.0291 -10.4906 -2.0586 H 1 noname 0.0623 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 5 6 2 6 5 7 1 7 6 8 1 8 6 9 1 9 7 10 2 10 8 11 1 11 8 12 1 12 9 13 2 13 10 14 1 14 10 13 1 15 11 15 1 16 12 16 1 17 14 17 1 18 14 18 1 19 15 19 1 20 16 19 1 21 17 20 1 22 17 21 2 23 18 22 2 24 18 23 1 25 20 24 1 26 20 25 2 27 21 26 1 28 21 27 1 29 23 27 2 30 24 28 1 31 24 29 2 32 25 30 1 33 26 28 2 34 29 31 1 35 30 32 1 36 30 31 2 37 32 33 1 38 32 34 2 39 33 35 2 40 34 36 1 41 35 37 1 42 36 38 2 43 36 37 1 44 37 39 2 45 38 40 1 46 39 41 1 47 40 41 2 48 7 42 1 49 9 43 1 50 11 44 1 51 11 45 1 52 12 46 1 53 12 47 1 54 13 48 1 55 15 49 1 56 15 50 1 57 16 51 1 58 16 52 1 59 23 53 1 60 25 54 1 61 26 55 1 62 27 56 1 63 29 57 1 64 31 58 1 65 33 59 1 66 34 60 1 67 38 61 1 68 39 62 1 69 40 63 1 70 41 64 1 @SUBSTRUCTURE 1 noname 1