@MOLECULE 91826860 63 65 1 SMALL USER_CHARGES @ATOM 1 Cl1 -2.7794 4.8081 1.6989 Cl 1 noname -0.0845 2 S1 5.4595 -5.3468 -7.2965 S 1 noname 0.0270 3 O1 0.2215 -5.2711 -4.6430 O.3 1 noname -0.3707 4 O2 1.6246 -8.1918 -5.3205 O.2 1 noname -0.2878 5 O3 6.1258 -3.7975 -7.4046 O.3 1 noname -0.1454 6 O4 6.1377 -6.1326 -6.0921 O.2 1 noname -0.1606 7 O5 5.7196 -6.1316 -8.6547 O.2 1 noname -0.1606 8 N1 -1.9016 -1.5301 -0.1336 N.3 1 noname -0.2897 9 N2 -1.8159 -2.7609 -2.8726 N.3 1 noname -0.2984 10 N3 1.6757 -6.5156 -6.8107 N.3 1 noname -0.0710 11 C1 -2.3311 -0.7845 -1.3754 C.3 1 noname 0.0120 12 C2 -1.9052 -3.0426 -0.3018 C.3 1 noname 0.0120 13 C3 -2.2343 -3.6404 -1.7236 C.3 1 noname 0.0112 14 C4 -1.6262 -1.2908 -2.6661 C.3 1 noname 0.0112 15 C5 -0.8066 -0.8337 0.6741 C.3 1 noname 0.0603 16 C6 -0.6240 -3.3218 -3.5067 C.3 1 noname 0.0219 17 C7 -1.2240 0.5955 1.0126 C.2 1 noname -0.0413 18 C8 -0.1992 -1.5991 1.8995 C.2 1 noname -0.0454 19 C9 -0.9362 -4.7263 -4.0270 C.3 1 noname 0.0601 20 C10 -0.9214 1.6605 0.0744 C.2 1 noname -0.0405 21 C11 -2.0258 0.9107 2.1763 C.2 1 noname -0.0405 22 C12 0.7988 -1.0063 2.6640 C.2 1 noname -0.0510 23 C13 -0.6586 -2.8709 2.2217 C.2 1 noname -0.0510 24 C14 -1.4149 2.9821 0.2771 C.2 1 noname -0.0242 25 C15 -2.5051 2.2336 2.4108 C.2 1 noname -0.0242 26 C16 1.3375 -1.6851 3.7508 C.2 1 noname -0.0589 27 C17 -0.1199 -3.5497 3.3084 C.2 1 noname -0.0589 28 C18 -2.1975 3.2448 1.4472 C.2 1 noname -0.0122 29 C19 0.8782 -2.9569 4.0730 C.2 1 noname -0.0612 30 C20 -0.0683 -6.5746 -5.1259 C.3 1 noname 0.1202 31 C21 1.1220 -7.1347 -5.7592 C.2 1 noname 0.0506 32 C22 3.0638 -6.6158 -7.0372 C.3 1 noname 0.0214 33 C23 3.6874 -5.2190 -7.0074 C.3 1 noname 0.0951 34 H1 -2.5652 -3.4893 0.4418 H 1 noname 0.0444 35 H2 -0.9045 -3.3575 -0.0061 H 1 noname 0.0444 36 H3 -3.4113 -0.8687 -1.4944 H 1 noname 0.0444 37 H4 -2.1134 0.2775 -1.2613 H 1 noname 0.0444 38 H5 -2.0151 -0.7496 -3.5286 H 1 noname 0.0443 39 H6 -0.5541 -1.1220 -2.5647 H 1 noname 0.0443 40 H7 -3.3026 -3.8453 -1.7932 H 1 noname 0.0443 41 H8 -1.7357 -4.6062 -1.8050 H 1 noname 0.0443 42 H9 0.0693 -0.8285 0.0208 H 1 noname 0.0569 43 H10 -0.3212 -2.6853 -4.3382 H 1 noname 0.0454 44 H11 0.1843 -3.3758 -2.7774 H 1 noname 0.0454 45 H12 -1.7445 -4.6723 -4.7563 H 1 noname 0.0580 46 H13 -1.2390 -5.3628 -3.1956 H 1 noname 0.0580 47 H14 -0.3461 1.4599 -0.7437 H 1 noname 0.0626 48 H15 -2.2524 0.1718 2.8420 H 1 noname 0.0626 49 H16 1.1359 -0.0731 2.4276 H 1 noname 0.0626 50 H17 -1.3909 -3.3059 1.6606 H 1 noname 0.0626 51 H18 -1.2154 3.7229 -0.3950 H 1 noname 0.0638 52 H19 -3.0524 2.4525 3.2432 H 1 noname 0.0638 53 H20 2.0699 -1.2501 4.3118 H 1 noname 0.0622 54 H21 -0.4569 -4.4829 3.5449 H 1 noname 0.0622 55 H22 1.2735 -3.4550 4.8705 H 1 noname 0.0622 56 H23 -0.8765 -6.5206 -5.8552 H 1 noname 0.0664 57 H24 -0.3711 -7.2111 -4.2944 H 1 noname 0.0664 58 H25 1.1215 -5.9986 -7.4161 H 1 noname 0.1310 59 H26 3.2410 -7.0721 -8.0111 H 1 noname 0.0446 60 H27 3.5152 -7.2320 -6.2597 H 1 noname 0.0446 61 H28 3.2360 -4.6028 -7.7849 H 1 noname 0.0501 62 H29 3.5102 -4.7627 -6.0335 H 1 noname 0.0501 63 H30 7.0904 -3.8671 -7.5631 H 1 noname 0.2384 @BOND 1 1 28 1 2 2 5 1 3 2 6 2 4 2 7 2 5 2 33 1 6 3 19 1 7 3 30 1 8 4 31 2 9 5 63 1 10 8 11 1 11 8 12 1 12 15 8 1 13 9 13 1 14 9 14 1 15 9 16 1 16 10 31 1 17 10 32 1 18 10 58 1 19 11 14 1 20 11 36 1 21 11 37 1 22 12 13 1 23 12 34 1 24 12 35 1 25 13 40 1 26 13 41 1 27 14 38 1 28 14 39 1 29 15 17 1 30 15 18 1 31 15 42 1 32 16 19 1 33 16 43 1 34 16 44 1 35 17 20 2 36 17 21 1 37 18 22 2 38 18 23 1 39 19 45 1 40 19 46 1 41 20 24 1 42 20 47 1 43 21 25 2 44 21 48 1 45 22 26 1 46 22 49 1 47 23 27 2 48 23 50 1 49 24 28 2 50 24 51 1 51 25 28 1 52 25 52 1 53 26 29 2 54 26 53 1 55 27 29 1 56 27 54 1 57 29 55 1 58 30 31 1 59 30 56 1 60 30 57 1 61 32 33 1 62 32 59 1 63 32 60 1 64 33 61 1 65 33 62 1 @SUBSTRUCTURE 1 noname 1