@MOLECULE 76958547 82 85 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 8.7215 10.5861 4.0184 C.3 1 noname -0.0528 24 C15 3.0972 -0.9369 -0.2559 C.2 1 noname -0.0175 25 C16 9.2733 9.1730 4.2179 C.3 1 noname -0.0439 26 C17 8.5619 11.2680 5.3787 C.3 1 noname -0.0533 27 C18 9.4329 8.4911 2.8576 C.3 1 noname 0.0337 28 C19 -0.8790 0.1827 2.5562 C.2 1 noname -0.0515 29 C20 8.0101 12.6810 5.1792 C.3 1 noname -0.0533 30 C21 9.9594 7.1427 3.0480 C.2 1 noname 0.1403 31 C22 3.7869 -0.9995 -1.5037 C.2 1 noname -0.0073 32 C23 1.7611 -0.2526 -2.7121 C.2 1 noname -0.0273 33 C24 7.8505 13.3629 6.5395 C.3 1 noname -0.0535 34 C25 -2.5133 0.8275 0.2790 C.2 1 noname -0.0369 35 C26 3.1366 -0.6243 -2.7114 C.2 1 noname -0.0426 36 C27 -2.2245 0.6152 2.7310 C.2 1 noname -0.0585 37 C28 7.2987 14.7760 6.3400 C.3 1 noname -0.0561 38 C29 -3.0244 0.9572 1.6026 C.2 1 noname -0.0769 39 C30 5.1741 -1.4533 -1.5407 C.3 1 noname 0.4161 40 C31 7.1391 15.4579 7.7003 C.3 1 noname -0.0654 41 H1 3.1159 5.6965 2.6778 H 1 noname 0.0443 42 H2 4.2024 4.4260 3.2657 H 1 noname 0.0443 43 H3 3.7627 4.2432 -0.6326 H 1 noname 0.0443 44 H4 3.9333 2.6137 -0.0565 H 1 noname 0.0443 45 H5 4.8574 6.7520 1.4856 H 1 noname 0.0443 46 H6 5.7259 6.0713 2.8212 H 1 noname 0.0443 47 H7 6.0937 2.9724 0.8624 H 1 noname 0.0443 48 H8 6.1553 3.7264 -0.6570 H 1 noname 0.0443 49 H9 2.7159 3.1977 3.2774 H 1 noname 0.0431 50 H10 3.8906 2.1916 2.4261 H 1 noname 0.0431 51 H11 0.9367 2.4824 1.9862 H 1 noname 0.0293 52 H12 1.9385 2.1661 0.5527 H 1 noname 0.0293 53 H13 7.2699 4.3010 2.5217 H 1 noname 0.0454 54 H14 8.0739 4.3912 0.9363 H 1 noname 0.0454 55 H15 1.5825 0.4248 2.9940 H 1 noname 0.0439 56 H16 3.0074 0.2699 1.8253 H 1 noname 0.0439 57 H17 7.3141 6.7749 2.6848 H 1 noname 0.0586 58 H18 8.1181 6.8650 1.0993 H 1 noname 0.0586 59 H19 7.7519 10.5310 3.5236 H 1 noname 0.0267 60 H20 9.4118 11.1620 3.4021 H 1 noname 0.0267 61 H21 8.5830 8.5971 4.8343 H 1 noname 0.0272 62 H22 10.2429 9.2281 4.7128 H 1 noname 0.0272 63 H23 3.5660 -1.2380 0.5985 H 1 noname 0.0646 64 H24 7.8716 10.6921 5.9951 H 1 noname 0.0266 65 H25 9.5315 11.3231 5.8736 H 1 noname 0.0266 66 H26 8.4633 8.4360 2.3628 H 1 noname 0.0372 67 H27 10.1232 9.0670 2.2413 H 1 noname 0.0372 68 H28 -0.3220 -0.0786 3.3698 H 1 noname 0.0639 69 H29 7.0405 12.6259 4.6844 H 1 noname 0.0266 70 H30 8.7004 13.2570 4.5629 H 1 noname 0.0266 71 H31 1.2775 -0.0259 -3.5810 H 1 noname 0.0635 72 H32 7.1602 12.7870 7.1559 H 1 noname 0.0266 73 H33 8.8201 13.4180 7.0344 H 1 noname 0.0266 74 H34 -3.0932 1.0438 -0.5317 H 1 noname 0.0635 75 H35 3.6605 -0.6211 -3.5866 H 1 noname 0.0629 76 H36 -2.6180 0.6804 3.6697 H 1 noname 0.0623 77 H37 6.3291 14.7209 5.8452 H 1 noname 0.0264 78 H38 7.9890 15.3519 5.7237 H 1 noname 0.0264 79 H39 -3.9748 1.2993 1.7441 H 1 noname 0.0623 80 H40 6.7460 16.4646 7.5582 H 1 noname 0.0230 81 H41 6.4488 14.8820 8.3167 H 1 noname 0.0230 82 H42 8.1087 15.5130 8.1952 H 1 noname 0.0230 @BOND 1 1 21 1 2 1 22 1 3 2 39 1 4 3 39 1 5 4 39 1 6 5 18 1 7 5 30 1 8 6 30 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 41 1 20 10 42 1 21 11 13 1 22 11 43 1 23 11 44 1 24 12 45 1 25 12 46 1 26 13 47 1 27 13 48 1 28 14 15 1 29 14 49 1 30 14 50 1 31 15 17 1 32 15 51 1 33 15 52 1 34 16 18 1 35 16 53 1 36 16 54 1 37 17 55 1 38 17 56 1 39 18 57 1 40 18 58 1 41 19 21 2 42 19 24 1 43 20 22 1 44 20 28 2 45 21 32 1 46 22 34 2 47 23 25 1 48 23 26 1 49 23 59 1 50 23 60 1 51 24 31 2 52 24 63 1 53 25 27 1 54 25 61 1 55 25 62 1 56 26 29 1 57 26 64 1 58 26 65 1 59 27 30 1 60 27 66 1 61 27 67 1 62 28 36 1 63 28 68 1 64 29 33 1 65 29 69 1 66 29 70 1 67 31 35 1 68 31 39 1 69 32 35 2 70 32 71 1 71 33 37 1 72 33 72 1 73 33 73 1 74 34 38 1 75 34 74 1 76 35 75 1 77 36 38 2 78 36 76 1 79 37 40 1 80 37 77 1 81 37 78 1 82 38 79 1 83 40 80 1 84 40 81 1 85 40 82 1 @SUBSTRUCTURE 1 noname 1