@MOLECULE 69572080 79 82 1 SMALL USER_CHARGES @ATOM 1 S1 -0.6029 0.2627 -1.5320 S.3 1 noname -0.0976 2 F1 5.9474 -0.6227 -0.7714 F 1 noname -0.1661 3 F2 5.2499 -2.7317 -1.0511 F 1 noname -0.1661 4 F3 5.6276 -1.4318 -2.8344 F 1 noname -0.1661 5 O1 9.2488 6.0749 2.6269 O.3 1 noname -0.2062 6 O2 11.0682 6.9770 3.6008 O.2 1 noname -0.2541 7 N1 3.3541 4.0009 1.4455 N.3 1 noname -0.3006 8 N2 6.1020 5.0967 0.9755 N.3 1 noname -0.2984 9 N3 1.1077 -0.0527 1.0203 N.3 1 noname -0.0074 10 C1 3.9025 4.9996 2.3887 C.3 1 noname 0.0111 11 C2 4.1319 3.6528 0.2059 C.3 1 noname 0.0111 12 C3 5.1695 5.8036 1.9229 C.3 1 noname 0.0112 13 C4 5.6757 3.8187 0.3174 C.3 1 noname 0.0112 14 C5 3.0306 2.8481 2.2941 C.3 1 noname -0.0004 15 C6 1.8893 2.0827 1.6384 C.3 1 noname -0.0267 16 C7 7.3988 4.9029 1.6221 C.3 1 noname 0.0225 17 C8 1.9774 0.5858 1.9909 C.3 1 noname 0.0094 18 C9 7.9892 6.2632 1.9989 C.3 1 noname 0.0691 19 C10 1.7369 -0.4486 -0.1962 C.2 1 noname 0.0041 20 C11 -0.2960 0.1109 1.2358 C.2 1 noname -0.0055 21 C12 1.0797 -0.2077 -1.4538 C.2 1 noname -0.0231 22 C13 -1.1641 0.3853 0.1217 C.2 1 noname -0.0261 23 C14 3.0972 -0.9369 -0.2559 C.2 1 noname -0.0175 24 C15 -0.8790 0.1827 2.5562 C.2 1 noname -0.0515 25 C16 9.2733 9.1730 4.2179 C.3 1 noname -0.0439 26 C17 9.4329 8.4911 2.8576 C.3 1 noname 0.0337 27 C18 8.7215 10.5861 4.0184 C.3 1 noname -0.0528 28 C19 9.9594 7.1427 3.0480 C.2 1 noname 0.1403 29 C20 8.5619 11.2680 5.3787 C.3 1 noname -0.0533 30 C21 3.7869 -0.9995 -1.5037 C.2 1 noname -0.0073 31 C22 1.7611 -0.2526 -2.7121 C.2 1 noname -0.0273 32 C23 -2.5133 0.8275 0.2790 C.2 1 noname -0.0369 33 C24 8.0101 12.6810 5.1792 C.3 1 noname -0.0535 34 C25 3.1366 -0.6243 -2.7114 C.2 1 noname -0.0426 35 C26 -2.2245 0.6152 2.7310 C.2 1 noname -0.0585 36 C27 -3.0244 0.9572 1.6026 C.2 1 noname -0.0769 37 C28 7.8505 13.3629 6.5395 C.3 1 noname -0.0561 38 C29 5.1741 -1.4533 -1.5407 C.3 1 noname 0.4161 39 C30 7.2987 14.7760 6.3400 C.3 1 noname -0.0654 40 H1 3.1159 5.6965 2.6778 H 1 noname 0.0443 41 H2 4.2024 4.4260 3.2657 H 1 noname 0.0443 42 H3 3.7627 4.2432 -0.6326 H 1 noname 0.0443 43 H4 3.9333 2.6137 -0.0565 H 1 noname 0.0443 44 H5 4.8574 6.7520 1.4856 H 1 noname 0.0443 45 H6 5.7259 6.0713 2.8212 H 1 noname 0.0443 46 H7 6.0937 2.9724 0.8624 H 1 noname 0.0443 47 H8 6.1553 3.7264 -0.6570 H 1 noname 0.0443 48 H9 2.7159 3.1977 3.2774 H 1 noname 0.0431 49 H10 3.8906 2.1916 2.4261 H 1 noname 0.0431 50 H11 0.9367 2.4824 1.9862 H 1 noname 0.0293 51 H12 1.9385 2.1661 0.5527 H 1 noname 0.0293 52 H13 7.2699 4.3010 2.5217 H 1 noname 0.0454 53 H14 8.0739 4.3912 0.9363 H 1 noname 0.0454 54 H15 1.5825 0.4248 2.9940 H 1 noname 0.0439 55 H16 3.0074 0.2699 1.8253 H 1 noname 0.0439 56 H17 7.3141 6.7749 2.6848 H 1 noname 0.0586 57 H18 8.1181 6.8650 1.0993 H 1 noname 0.0586 58 H19 3.5660 -1.2380 0.5985 H 1 noname 0.0646 59 H20 -0.3220 -0.0786 3.3698 H 1 noname 0.0639 60 H21 8.5830 8.5971 4.8343 H 1 noname 0.0272 61 H22 10.2429 9.2281 4.7128 H 1 noname 0.0272 62 H23 8.4633 8.4360 2.3628 H 1 noname 0.0372 63 H24 10.1232 9.0670 2.2413 H 1 noname 0.0372 64 H25 7.7519 10.5310 3.5236 H 1 noname 0.0267 65 H26 9.4118 11.1620 3.4021 H 1 noname 0.0267 66 H27 7.8716 10.6921 5.9951 H 1 noname 0.0266 67 H28 9.5315 11.3231 5.8736 H 1 noname 0.0266 68 H29 1.2775 -0.0259 -3.5810 H 1 noname 0.0635 69 H30 -3.0932 1.0438 -0.5317 H 1 noname 0.0635 70 H31 7.0405 12.6259 4.6844 H 1 noname 0.0266 71 H32 8.7004 13.2570 4.5629 H 1 noname 0.0266 72 H33 3.6605 -0.6211 -3.5866 H 1 noname 0.0629 73 H34 -2.6180 0.6804 3.6697 H 1 noname 0.0623 74 H35 -3.9748 1.2993 1.7441 H 1 noname 0.0623 75 H36 7.1602 12.7870 7.1559 H 1 noname 0.0264 76 H37 8.8201 13.4180 7.0344 H 1 noname 0.0264 77 H38 7.1850 15.2618 7.3091 H 1 noname 0.0230 78 H39 6.3291 14.7209 5.8452 H 1 noname 0.0230 79 H40 7.9890 15.3519 5.7237 H 1 noname 0.0230 @BOND 1 1 21 1 2 1 22 1 3 2 38 1 4 3 38 1 5 4 38 1 6 5 18 1 7 5 28 1 8 6 28 2 9 7 10 1 10 7 11 1 11 7 14 1 12 8 12 1 13 8 13 1 14 8 16 1 15 9 17 1 16 9 19 1 17 9 20 1 18 10 12 1 19 10 40 1 20 10 41 1 21 11 13 1 22 11 42 1 23 11 43 1 24 12 44 1 25 12 45 1 26 13 46 1 27 13 47 1 28 14 15 1 29 14 48 1 30 14 49 1 31 15 17 1 32 15 50 1 33 15 51 1 34 16 18 1 35 16 52 1 36 16 53 1 37 17 54 1 38 17 55 1 39 18 56 1 40 18 57 1 41 19 21 2 42 19 23 1 43 20 22 1 44 20 24 2 45 21 31 1 46 22 32 2 47 23 30 2 48 23 58 1 49 24 35 1 50 24 59 1 51 25 26 1 52 25 27 1 53 25 60 1 54 25 61 1 55 26 28 1 56 26 62 1 57 26 63 1 58 27 29 1 59 27 64 1 60 27 65 1 61 29 33 1 62 29 66 1 63 29 67 1 64 30 34 1 65 30 38 1 66 31 34 2 67 31 68 1 68 32 36 1 69 32 69 1 70 33 37 1 71 33 70 1 72 33 71 1 73 34 72 1 74 35 36 2 75 35 73 1 76 36 74 1 77 37 39 1 78 37 75 1 79 37 76 1 80 39 77 1 81 39 78 1 82 39 79 1 @SUBSTRUCTURE 1 noname 1