@MOLECULE 116015 63 67 1 SMALL USER_CHARGES @ATOM 1 F1 -0.4896 -5.4983 -3.8058 F 1 noname -0.1567 2 C1 -0.1529 -4.2806 -4.1162 C.2 1 noname 0.0677 3 C2 0.9106 -3.5917 -3.4519 C.2 1 noname 0.0466 4 C3 -0.8176 -3.5491 -5.1365 C.2 1 noname 0.0321 5 C4 1.6592 -4.4246 -2.4907 C.2 1 noname 0.0338 6 C5 1.2669 -2.2323 -3.7359 C.2 1 noname 0.0038 7 C6 -0.4573 -2.1859 -5.4955 C.2 1 noname 0.0000 8 O1 1.3437 -5.6248 -2.3406 O.2 1 noname -0.2909 9 N1 2.7785 -3.8609 -1.7010 N.3 1 noname -0.0588 10 C7 0.5870 -1.5462 -4.7611 C.2 1 noname -0.0216 11 C8 -1.1104 -1.4243 -6.5477 C.2 1 noname 0.0476 12 C9 3.8640 -2.9981 -2.2697 C.3 1 noname 0.0645 13 C10 2.8654 -4.2346 -0.2599 C.3 1 noname 0.0229 14 N2 -0.6450 -0.1429 -6.8281 N.2 1 noname -0.2222 15 C11 -2.2267 -1.8883 -7.3276 C.2 1 noname 0.0406 16 C12 3.7680 -1.7692 -1.4422 C.2 1 noname 0.0179 17 C13 2.9931 -2.9550 0.6257 C.3 1 noname 0.0324 18 C14 -1.1857 0.6757 -7.7741 C.2 1 noname 0.0454 19 C15 -2.7843 -3.0510 -7.2051 C.1 1 noname -0.0101 20 C16 -2.7764 -1.0323 -8.2998 C.2 1 noname 0.0370 21 N3 3.9232 -0.4909 -1.8128 N.2 1 noname -0.1539 22 N4 3.4165 -1.8031 -0.1370 N.3 1 noname 0.0134 23 N5 -2.2446 0.2072 -8.4877 N.2 1 noname -0.2309 24 C17 -3.1985 -4.1480 -6.9824 C.1 1 noname -0.0269 25 C18 -3.9130 -1.4715 -9.1041 C.3 1 noname 0.0467 26 N6 3.7409 0.2341 -0.7522 N.2 1 noname -0.1514 27 C19 3.4403 -0.5398 0.3079 C.2 1 noname 0.0225 28 C20 -3.6406 -5.3495 -6.7181 C.2 1 noname -0.0258 29 C21 -3.5259 -1.4577 -10.5843 C.3 1 noname -0.0597 30 C22 3.1895 -0.0903 1.6742 C.3 1 noname 0.1043 31 C23 -4.4891 -5.5560 -5.5931 C.2 1 noname 0.0129 32 C24 -3.3185 -6.4216 -7.6031 C.2 1 noname -0.0243 33 O2 2.0800 0.7959 1.6847 O.3 1 noname -0.3768 34 N7 -4.9702 -6.8336 -5.4310 N.2 1 noname -0.2633 35 C25 -3.8333 -7.7269 -7.4045 C.2 1 noname -0.0315 36 C26 1.8360 1.2331 3.0135 C.3 1 noname 0.0362 37 C27 -4.6834 -7.8953 -6.2713 C.2 1 noname 0.0173 38 N8 -5.2123 -9.0999 -6.0166 N.3 1 noname -0.1209 39 H1 -1.6308 -4.0503 -5.6613 H 1 noname 0.0660 40 H2 2.0508 -1.7230 -3.1753 H 1 noname 0.0631 41 H3 0.8697 -0.5179 -4.9867 H 1 noname 0.0629 42 H4 4.8234 -3.4718 -2.0618 H 1 noname 0.0517 43 H5 3.5950 -2.7383 -3.2936 H 1 noname 0.0517 44 H6 1.9123 -4.7048 -0.0177 H 1 noname 0.0452 45 H7 3.7929 -4.7974 -0.1551 H 1 noname 0.0452 46 H8 1.9950 -2.7001 0.9822 H 1 noname 0.0487 47 H9 3.7991 -3.1271 1.3390 H 1 noname 0.0487 48 H10 -0.7843 1.6730 -7.9543 H 1 noname 0.1061 49 H11 -4.0974 -2.5080 -8.8218 H 1 noname 0.0329 50 H12 -4.6901 -0.7209 -8.9601 H 1 noname 0.0329 51 H13 -3.4316 -2.4820 -10.9448 H 1 noname 0.0234 52 H14 -4.2962 -0.9406 -11.1565 H 1 noname 0.0234 53 H15 -2.5741 -0.9406 -10.7061 H 1 noname 0.0234 54 H16 2.8884 -0.9641 2.2520 H 1 noname 0.0649 55 H17 4.0533 0.4974 1.9849 H 1 noname 0.0649 56 H18 -4.7586 -4.7705 -4.8869 H 1 noname 0.0853 57 H19 -2.6617 -6.2385 -8.4535 H 1 noname 0.0637 58 H20 -3.5912 -8.5479 -8.0793 H 1 noname 0.0656 59 H21 1.7165 0.3673 3.6647 H 1 noname 0.0529 60 H22 2.6775 1.8339 3.3586 H 1 noname 0.0529 61 H23 0.9268 1.8339 3.0372 H 1 noname 0.0529 62 H24 -6.2125 -9.2022 -5.9206 H 1 noname 0.1257 63 H25 -4.6107 -9.9055 -5.9206 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 12 16 1 17 13 17 1 18 14 18 1 19 15 19 1 20 15 20 2 21 16 21 2 22 16 22 1 23 17 22 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 27 2 33 27 30 1 34 28 31 2 35 28 32 1 36 30 33 1 37 31 34 1 38 32 35 2 39 33 36 1 40 34 37 2 41 35 37 1 42 37 38 1 43 4 39 1 44 6 40 1 45 10 41 1 46 12 42 1 47 12 43 1 48 13 44 1 49 13 45 1 50 17 46 1 51 17 47 1 52 18 48 1 53 25 49 1 54 25 50 1 55 29 51 1 56 29 52 1 57 29 53 1 58 30 54 1 59 30 55 1 60 31 56 1 61 32 57 1 62 35 58 1 63 36 59 1 64 36 60 1 65 36 61 1 66 38 62 1 67 38 63 1 @SUBSTRUCTURE 1 noname 1