@MOLECULE 59025361 65 68 1 SMALL USER_CHARGES @ATOM 1 Cl1 -2.1278 0.8649 -1.6758 Cl 1 noname -0.1222 2 O1 -0.8460 -4.1724 -4.3495 O.3 1 noname -0.1960 3 O2 1.6671 -3.0516 0.1984 O.3 1 noname -0.3926 4 O3 -0.7001 -6.5687 -3.1604 O.2 1 noname -0.2776 5 O4 -4.1536 -6.0292 -3.5400 O.3 1 noname -0.3883 6 O5 -0.2129 -4.1766 -6.5417 O.2 1 noname -0.2532 7 O6 2.9291 3.9142 -0.7940 O.2 1 noname -0.3034 8 C1 -0.7124 -3.7562 -1.8531 C.3 1 noname 0.0104 9 C2 -1.2081 -2.2552 -1.8357 C.3 1 noname -0.0276 10 C3 -0.5796 -1.3219 -0.7324 C.3 1 noname -0.0147 11 C4 0.9136 -1.1347 -1.2010 C.3 1 noname 0.0019 12 C5 -1.5709 -4.3289 -3.0998 C.3 1 noname 0.1464 13 C6 -2.7150 -2.3271 -1.9833 C.3 1 noname -0.0436 14 C7 0.8648 -3.6881 -1.9753 C.3 1 noname -0.0177 15 C8 -2.8671 -3.3826 -3.0643 C.3 1 noname -0.0062 16 C9 1.5909 -2.5664 -1.1405 C.3 1 noname 0.0590 17 C10 1.7009 0.0857 -0.5576 C.3 1 noname 0.0128 18 C11 -1.3728 -0.0270 -0.3544 C.3 1 noname 0.0409 19 C12 -0.9801 -4.5287 -0.5025 C.3 1 noname -0.0560 20 C13 -0.5047 0.9539 0.4500 C.3 1 noname -0.0139 21 C14 0.7992 1.2157 -0.1590 C.2 1 noname -0.0285 22 C15 -1.7286 -5.8473 -3.1090 C.2 1 noname 0.1750 23 C16 -3.3057 -2.5742 -4.3122 C.3 1 noname -0.0593 24 C17 2.5087 -0.2748 0.7256 C.3 1 noname -0.0519 25 C18 2.7315 0.5412 -1.5276 C.2 1 noname -0.0395 26 C19 1.2005 2.5003 -0.3152 C.2 1 noname 0.0218 27 C20 -2.9506 -6.6437 -3.0535 C.3 1 noname 0.1048 28 C21 3.0716 1.8301 -1.6752 C.2 1 noname 0.0163 29 C22 -1.0680 -4.4986 -5.6891 C.2 1 noname 0.1441 30 C23 2.4128 2.7816 -0.9238 C.2 1 noname 0.0641 31 C24 -2.2399 -5.1950 -6.2148 C.3 1 noname 0.0309 32 C25 -1.7997 -6.4943 -6.8922 C.3 1 noname -0.0560 33 H1 -0.9515 -1.7861 -2.7964 H 1 noname 0.0313 34 H2 -0.5752 -1.8840 0.2037 H 1 noname 0.0325 35 H3 0.8655 -0.8630 -2.2669 H 1 noname 0.0344 36 H4 -3.1540 -2.6921 -1.0548 H 1 noname 0.0273 37 H5 -3.1760 -1.3723 -2.2361 H 1 noname 0.0273 38 H6 1.1444 -3.5982 -3.0250 H 1 noname 0.0300 39 H7 1.2773 -4.6557 -1.6893 H 1 noname 0.0300 40 H8 -3.7334 -3.9183 -2.7041 H 1 noname 0.0334 41 H9 2.6124 -2.4928 -1.5036 H 1 noname 0.0603 42 H10 -2.1904 -0.3255 0.3149 H 1 noname 0.0477 43 H11 -0.6132 -5.5513 -0.5900 H 1 noname 0.0237 44 H12 -2.0506 -4.5430 -0.2981 H 1 noname 0.0237 45 H13 -0.4612 -4.0251 0.3131 H 1 noname 0.0237 46 H14 -1.0416 1.8939 0.5773 H 1 noname 0.0328 47 H15 -0.3074 0.4395 1.3905 H 1 noname 0.0328 48 H16 -4.2025 -2.0011 -4.0771 H 1 noname 0.0234 49 H17 -3.5172 -3.2595 -5.1331 H 1 noname 0.0234 50 H18 -2.5057 -1.8938 -4.6040 H 1 noname 0.0234 51 H19 3.0149 0.6156 1.0984 H 1 noname 0.0242 52 H20 1.8285 -0.6525 1.4890 H 1 noname 0.0242 53 H21 3.2476 -1.0397 0.4868 H 1 noname 0.0242 54 H22 3.1894 -0.1105 -2.1235 H 1 noname 0.0586 55 H23 2.0894 -3.9360 0.2019 H 1 noname 0.2104 56 H24 0.6552 3.2806 -0.0044 H 1 noname 0.0663 57 H25 -3.1090 -6.9957 -2.0342 H 1 noname 0.0647 58 H26 -2.7562 -7.5632 -3.6056 H 1 noname 0.0647 59 H27 3.7789 2.1066 -2.3230 H 1 noname 0.0660 60 H28 -2.9230 -5.4249 -5.3971 H 1 noname 0.0369 61 H29 -2.7446 -4.5590 -6.9420 H 1 noname 0.0369 62 H30 -4.9004 -6.6576 -3.4514 H 1 noname 0.2106 63 H31 -2.6740 -7.0139 -7.2843 H 1 noname 0.0236 64 H32 -1.2950 -7.1303 -6.1649 H 1 noname 0.0236 65 H33 -1.1165 -6.2645 -7.7098 H 1 noname 0.0236 @BOND 1 18 1 1 2 12 2 1 3 2 29 1 4 16 3 1 5 3 55 1 6 4 22 2 7 5 27 1 8 5 62 1 9 6 29 2 10 7 30 2 11 8 9 1 12 8 12 1 13 8 14 1 14 8 19 1 15 9 10 1 16 9 13 1 17 9 33 1 18 10 11 1 19 10 18 1 20 10 34 1 21 11 16 1 22 11 17 1 23 11 35 1 24 12 15 1 25 12 22 1 26 13 15 1 27 13 36 1 28 13 37 1 29 14 16 1 30 14 38 1 31 14 39 1 32 15 23 1 33 15 40 1 34 16 41 1 35 17 21 1 36 17 24 1 37 17 25 1 38 18 20 1 39 18 42 1 40 19 43 1 41 19 44 1 42 19 45 1 43 20 21 1 44 20 46 1 45 20 47 1 46 21 26 2 47 22 27 1 48 23 48 1 49 23 49 1 50 23 50 1 51 24 51 1 52 24 52 1 53 24 53 1 54 25 28 2 55 25 54 1 56 26 30 1 57 26 56 1 58 27 57 1 59 27 58 1 60 28 30 1 61 28 59 1 62 29 31 1 63 31 32 1 64 31 60 1 65 31 61 1 66 32 63 1 67 32 64 1 68 32 65 1 @SUBSTRUCTURE 1 noname 1