@MOLECULE 71752118 58 60 1 SMALL USER_CHARGES @ATOM 1 S1 -11.2625 4.2122 -5.5192 S 1 noname -0.0228 2 F1 -3.7130 1.1023 -8.0482 F 1 noname -0.1644 3 O1 -4.1099 1.8501 0.6099 O.3 1 noname -0.2010 4 O2 -4.6512 5.6904 0.3365 O.3 1 noname -0.3923 5 O3 -4.5366 2.1938 2.8516 O.2 1 noname -0.2528 6 O4 -12.7873 4.6398 -5.8039 O.2 1 noname -0.1872 7 O5 -10.6222 3.6881 -6.8978 O.2 1 noname -0.1872 8 N1 -9.8378 2.5696 -2.5951 N.2 1 noname -0.2246 9 N2 -11.2487 2.8711 -4.4358 N.3 1 noname 0.1391 10 N3 -8.9961 2.2390 -4.7330 N.2 1 noname -0.2168 11 C1 -4.1512 3.6934 -0.8695 C.3 1 noname 0.0043 12 C2 -4.2704 2.1331 -0.7932 C.3 1 noname 0.0882 13 C3 -5.1942 4.4135 0.0334 C.3 1 noname 0.0662 14 C4 -5.5256 3.7378 1.3948 C.3 1 noname 0.0598 15 C5 -5.5715 1.6068 -1.2902 C.2 1 noname -0.0491 16 C6 -7.4818 2.0951 -2.8497 C.2 1 noname 0.0009 17 C7 -8.6179 2.7813 -0.5896 C.3 1 noname 0.0494 18 C8 -8.6119 2.4063 -2.0259 C.2 1 noname 0.0259 19 C9 -4.7230 2.5210 1.6619 C.2 1 noname 0.1434 20 C10 -6.1649 2.1407 -2.3847 C.2 1 noname -0.0308 21 C11 -7.7360 2.0080 -4.2713 C.2 1 noname 0.0357 22 C12 -8.3416 1.6299 0.3970 C.3 1 noname -0.0571 23 C13 -9.9528 3.4425 -0.2407 C.3 1 noname -0.0571 24 C14 -10.0464 2.5027 -3.9246 C.2 1 noname 0.0890 25 C15 -6.7468 1.7598 -5.2839 C.2 1 noname -0.0318 26 C16 -6.7864 2.3670 -6.5724 C.2 1 noname -0.0150 27 C17 -5.6769 0.8740 -5.0314 C.2 1 noname -0.0150 28 C18 -11.8563 1.7599 -5.0556 C.3 1 noname 0.0130 29 C19 -10.2764 5.6111 -4.7956 C.3 1 noname 0.0608 30 C20 -5.7617 2.1346 -7.5107 C.2 1 noname 0.0004 31 C21 -4.6370 0.6744 -5.9452 C.2 1 noname 0.0004 32 C22 -4.6749 1.3040 -7.1956 C.2 1 noname 0.0333 33 H1 -4.2793 4.0176 -1.9023 H 1 noname 0.0323 34 H2 -3.1581 3.9507 -0.5009 H 1 noname 0.0323 35 H3 -3.4677 1.6679 -1.3520 H 1 noname 0.0656 36 H4 -6.1287 4.5817 -0.5142 H 1 noname 0.0606 37 H5 -6.5861 3.4881 1.4280 H 1 noname 0.0399 38 H6 -5.4246 4.4394 2.2228 H 1 noname 0.0399 39 H7 -6.0197 0.8470 -0.7682 H 1 noname 0.0603 40 H8 -7.7871 3.4689 -0.4310 H 1 noname 0.0362 41 H9 -5.5456 2.6719 -2.9770 H 1 noname 0.0627 42 H10 -8.3688 2.0116 1.4176 H 1 noname 0.0237 43 H11 -9.1022 0.8584 0.2772 H 1 noname 0.0237 44 H12 -7.3584 1.2055 0.1939 H 1 noname 0.0237 45 H13 -9.9572 3.7179 0.8139 H 1 noname 0.0237 46 H14 -10.7665 2.7444 -0.4374 H 1 noname 0.0237 47 H15 -10.0858 4.3364 -0.8502 H 1 noname 0.0237 48 H16 -4.5040 6.1885 -0.4945 H 1 noname 0.2104 49 H17 -7.5480 2.9894 -6.8419 H 1 noname 0.0630 50 H18 -5.6176 0.3520 -4.1626 H 1 noname 0.0630 51 H19 -11.8476 0.9121 -4.3707 H 1 noname 0.0414 52 H20 -12.8858 2.0067 -5.3153 H 1 noname 0.0414 53 H21 -11.3053 1.5021 -5.9601 H 1 noname 0.0414 54 H22 -10.9546 6.3690 -4.4035 H 1 noname 0.0441 55 H23 -9.6480 5.2335 -3.9889 H 1 noname 0.0441 56 H24 -9.6480 6.0514 -5.5698 H 1 noname 0.0441 57 H25 -5.8030 2.5770 -8.4270 H 1 noname 0.0653 58 H26 -3.8628 0.0673 -5.6890 H 1 noname 0.0653 @BOND 1 1 6 2 2 1 7 2 3 1 9 1 4 1 29 1 5 2 32 1 6 3 12 1 7 3 19 1 8 13 4 1 9 4 48 1 10 5 19 2 11 8 18 2 12 8 24 1 13 9 24 1 14 9 28 1 15 10 21 1 16 10 24 2 17 11 12 1 18 11 13 1 19 11 33 1 20 11 34 1 21 12 15 1 22 12 35 1 23 13 14 1 24 13 36 1 25 14 19 1 26 14 37 1 27 14 38 1 28 15 20 2 29 15 39 1 30 16 18 1 31 16 20 1 32 16 21 2 33 17 18 1 34 17 22 1 35 17 23 1 36 17 40 1 37 20 41 1 38 21 25 1 39 22 42 1 40 22 43 1 41 22 44 1 42 23 45 1 43 23 46 1 44 23 47 1 45 25 26 2 46 25 27 1 47 26 30 1 48 26 49 1 49 27 31 2 50 27 50 1 51 28 51 1 52 28 52 1 53 28 53 1 54 29 54 1 55 29 55 1 56 29 56 1 57 30 32 2 58 30 57 1 59 31 32 1 60 31 58 1 @SUBSTRUCTURE 1 noname 1