@MOLECULE 245491 65 69 1 SMALL USER_CHARGES @ATOM 1 F1 -5.2257 -0.4602 -1.5024 F 1 noname -0.1250 2 C1 -3.9563 -0.2850 -1.7268 C.2 1 noname 0.0924 3 N1 -3.5448 0.5875 -2.6989 N.2 1 noname -0.1766 4 C2 -2.9849 -1.0041 -0.9578 C.2 1 noname 0.0283 5 C3 -2.2229 0.8259 -2.9937 C.2 1 noname 0.0645 6 C4 -3.4060 -1.9348 0.0747 C.2 1 noname -0.0299 7 C5 -1.6012 -0.7370 -1.2834 C.2 1 noname -0.0086 8 O1 -1.9119 1.7039 -3.9709 O.3 1 noname -0.2408 9 C6 -1.1783 0.1682 -2.2921 C.2 1 noname 0.0007 10 C7 -2.4227 -2.6400 0.8149 C.2 1 noname -0.0044 11 C8 -4.7850 -2.1969 0.4064 C.2 1 noname -0.0208 12 C9 -1.8242 1.0193 -5.2119 C.3 1 noname 0.0563 13 C10 -2.7831 -3.5473 1.8368 C.2 1 noname 0.0156 14 C11 -5.1963 -3.1028 1.4184 C.2 1 noname -0.0061 15 C12 -1.4716 2.0144 -6.3194 C.3 1 noname -0.0162 16 C13 -4.1726 -3.7694 2.1319 C.2 1 noname 0.0475 17 C14 -1.8596 -4.2438 2.6362 C.2 1 noname 0.0300 18 C15 -1.3771 1.2768 -7.6565 C.3 1 noname -0.0002 19 N2 -4.5254 -4.6262 3.1405 N.2 1 noname -0.2393 20 N3 -0.5101 -4.2967 2.6631 N.3 1 noname -0.1045 21 C16 -2.2842 -5.0723 3.6739 C.2 1 noname 0.0322 22 N4 -1.0403 2.2276 -8.7148 N.3 1 noname -0.3092 23 C17 -3.6434 -5.2883 3.9356 C.2 1 noname 0.0274 24 C18 -0.1439 -5.1173 3.6942 C.2 1 noname 0.1303 25 C19 0.3267 -3.5913 1.7365 C.3 1 noname 0.0285 26 N5 -1.2342 -5.5847 4.3203 N.3 1 noname -0.1056 27 C20 -0.9500 1.5228 -9.9925 C.3 1 noname -0.0136 28 C21 -2.0784 3.2537 -8.7966 C.3 1 noname -0.0136 29 O2 1.0347 -5.3917 4.0074 O.2 1 noname -0.2510 30 C22 0.7904 -4.4576 0.5631 C.3 1 noname -0.0099 31 C23 1.7812 -3.2688 2.0891 C.3 1 noname -0.0099 32 C24 -1.2654 -6.4448 5.4372 C.3 1 noname 0.0008 33 C25 2.2412 -4.2965 1.0415 C.3 1 noname 0.0603 34 O3 2.6585 -5.4854 1.6962 O.3 1 noname -0.3812 35 C26 3.9996 -5.3365 2.1385 C.3 1 noname 0.0359 36 H1 -0.8200 -1.2560 -0.7280 H 1 noname 0.0632 37 H2 -0.1256 0.3459 -2.5123 H 1 noname 0.0667 38 H3 -1.3672 -2.4812 0.5937 H 1 noname 0.0636 39 H4 -5.5683 -1.6760 -0.1442 H 1 noname 0.0629 40 H5 -0.9903 0.3258 -5.1031 H 1 noname 0.0573 41 H6 -2.8272 0.6395 -5.4060 H 1 noname 0.0573 42 H7 -6.2495 -3.2784 1.6376 H 1 noname 0.0645 43 H8 -2.3105 2.7057 -6.4000 H 1 noname 0.0303 44 H9 -0.4736 2.3920 -6.0971 H 1 noname 0.0303 45 H10 -0.5351 0.5875 -7.5931 H 1 noname 0.0431 46 H11 -2.3720 0.9013 -7.8959 H 1 noname 0.0431 47 H12 -4.0009 -5.9465 4.7275 H 1 noname 0.0857 48 H13 -0.3853 -2.7689 1.6669 H 1 noname 0.0478 49 H14 -0.9624 0.4473 -9.8159 H 1 noname 0.0394 50 H15 -1.7978 1.7978 -10.6199 H 1 noname 0.0394 51 H16 -0.0223 1.7978 -10.4944 H 1 noname 0.0394 52 H17 -2.3773 3.5492 -7.7909 H 1 noname 0.0394 53 H18 -1.6904 4.1215 -9.3299 H 1 noname 0.0394 54 H19 -2.9416 2.8556 -9.3299 H 1 noname 0.0394 55 H20 0.4533 -5.4870 0.6851 H 1 noname 0.0309 56 H21 0.6343 -3.9416 -0.3843 H 1 noname 0.0309 57 H22 2.0391 -2.2560 1.7796 H 1 noname 0.0309 58 H23 2.0194 -3.6079 3.0972 H 1 noname 0.0309 59 H24 -1.2559 -7.4808 5.0984 H 1 noname 0.0404 60 H25 -0.3925 -6.2593 6.0631 H 1 noname 0.0404 61 H26 -2.1718 -6.2593 6.0135 H 1 noname 0.0404 62 H27 3.0727 -4.1170 0.3600 H 1 noname 0.0603 63 H28 4.0246 -5.3337 3.2282 H 1 noname 0.0529 64 H29 4.6000 -6.1653 1.7634 H 1 noname 0.0529 65 H30 4.4036 -4.3962 1.7634 H 1 noname 0.0529 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 2 7 5 8 1 8 5 9 2 9 6 10 2 10 6 11 1 11 7 9 1 12 8 12 1 13 10 13 1 14 11 14 2 15 12 15 1 16 13 16 1 17 13 17 2 18 14 16 1 19 15 18 1 20 16 19 2 21 17 20 1 22 17 21 1 23 18 22 1 24 19 23 1 25 20 24 1 26 25 20 1 27 21 26 1 28 21 23 2 29 22 27 1 30 22 28 1 31 24 29 2 32 24 26 1 33 25 30 1 34 25 31 1 35 26 32 1 36 33 30 1 37 31 33 1 38 33 34 1 39 34 35 1 40 7 36 1 41 9 37 1 42 10 38 1 43 11 39 1 44 12 40 1 45 12 41 1 46 14 42 1 47 15 43 1 48 15 44 1 49 18 45 1 50 18 46 1 51 23 47 1 52 25 48 1 53 27 49 1 54 27 50 1 55 27 51 1 56 28 52 1 57 28 53 1 58 28 54 1 59 30 55 1 60 30 56 1 61 31 57 1 62 31 58 1 63 32 59 1 64 32 60 1 65 32 61 1 66 33 62 1 67 35 63 1 68 35 64 1 69 35 65 1 @SUBSTRUCTURE 1 noname 1