@MOLECULE 78759271 61 65 1 SMALL USER_CHARGES @ATOM 1 Cl1 -7.7713 -2.8308 1.4015 Cl 1 noname -0.1181 2 O1 -4.8307 0.2065 -0.0463 O.3 1 noname -0.3328 3 O2 -4.9807 -0.3709 2.2346 O.3 1 noname -0.3436 4 O3 -1.3716 -2.5033 -2.8910 O.3 1 noname -0.3926 5 O4 -6.4756 -1.0370 -1.8513 O.2 1 noname -0.2811 6 O5 2.9185 2.5175 -0.1975 O.2 1 noname -0.3034 7 C1 -3.6960 -1.9042 -0.6970 C.3 1 noname 0.0122 8 C2 -2.6390 -1.7288 0.4726 C.3 1 noname -0.0268 9 C3 -1.1520 -2.0774 0.1620 C.3 1 noname -0.0311 10 C4 -4.9659 -1.2428 -0.0146 C.3 1 noname 0.1625 11 C5 -0.7897 -1.0314 -0.9766 C.3 1 noname 0.0005 12 C6 -4.7512 -1.5931 1.5128 C.3 1 noname 0.0981 13 C7 -3.3526 -2.2050 1.7241 C.3 1 noname -0.0195 14 C8 -3.2063 -1.1775 -1.9833 C.3 1 noname -0.0177 15 C9 -1.6891 -1.2742 -2.2497 C.3 1 noname 0.0590 16 C10 0.7443 -0.7757 -1.2209 C.3 1 noname 0.0127 17 C11 -0.2583 -1.9286 1.4360 C.3 1 noname -0.0459 18 C12 -3.9318 -3.3795 -1.1830 C.3 1 noname -0.0560 19 C13 1.2288 -1.6933 1.1270 C.3 1 noname -0.0304 20 C14 -5.0444 0.7079 1.2823 C.3 1 noname 0.1645 21 C15 -6.3255 -1.4875 -0.6828 C.2 1 noname 0.1686 22 C16 1.3987 -0.6301 0.1253 C.2 1 noname -0.0294 23 C17 1.4814 -1.8859 -2.0230 C.3 1 noname -0.0519 24 C18 0.8559 0.4433 -2.0553 C.2 1 noname -0.0395 25 C19 -3.9703 1.7456 1.6147 C.3 1 noname -0.0107 26 C20 -6.4597 1.2866 1.3348 C.3 1 noname -0.0107 27 C21 -7.5613 -2.1275 -0.2039 C.3 1 noname 0.0842 28 C22 2.0924 0.4861 0.4310 C.2 1 noname 0.0214 29 C23 1.5225 1.5399 -1.6726 C.2 1 noname 0.0163 30 C24 2.1958 1.5374 -0.4708 C.2 1 noname 0.0640 31 H1 -2.5646 -0.6783 0.7760 H 1 noname 0.0313 32 H2 -1.0799 -3.1132 -0.1847 H 1 noname 0.0310 33 H3 -1.1090 -0.0480 -0.5910 H 1 noname 0.0344 34 H4 -5.3702 -2.4059 1.8944 H 1 noname 0.0640 35 H5 -3.4257 -3.2924 1.7092 H 1 noname 0.0297 36 H6 -2.8709 -1.8949 2.6515 H 1 noname 0.0297 37 H7 -3.7518 -1.5593 -2.8463 H 1 noname 0.0300 38 H8 -3.4135 -0.1193 -1.8240 H 1 noname 0.0300 39 H9 -1.5444 -0.4878 -2.9746 H 1 noname 0.0603 40 H10 -0.6353 -1.1115 2.0510 H 1 noname 0.0273 41 H11 -0.3672 -2.8113 2.0662 H 1 noname 0.0273 42 H12 -4.6718 -3.3845 -1.9833 H 1 noname 0.0237 43 H13 -4.2932 -3.9829 -0.3503 H 1 noname 0.0237 44 H14 -2.9941 -3.7946 -1.5525 H 1 noname 0.0237 45 H15 1.6733 -2.6167 0.7557 H 1 noname 0.0313 46 H16 1.7434 -1.4347 2.0524 H 1 noname 0.0313 47 H17 2.5311 -1.6155 -2.1372 H 1 noname 0.0242 48 H18 1.0234 -1.9881 -3.0069 H 1 noname 0.0242 49 H19 1.4061 -2.8321 -1.4872 H 1 noname 0.0242 50 H20 0.3989 0.5127 -2.9335 H 1 noname 0.0586 51 H21 -1.9476 -2.6210 -3.6751 H 1 noname 0.2104 52 H22 -4.1325 2.1262 2.6232 H 1 noname 0.0285 53 H23 -4.0274 2.5686 0.9023 H 1 noname 0.0285 54 H24 -6.6557 1.6774 2.3333 H 1 noname 0.0285 55 H25 -7.1814 0.5032 1.1032 H 1 noname 0.0285 56 H26 -6.5505 2.0914 0.6054 H 1 noname 0.0285 57 H27 -2.9859 1.2814 1.5555 H 1 noname 0.0285 58 H28 -8.4142 -1.4895 -0.4355 H 1 noname 0.0517 59 H29 -7.7231 -2.9384 -0.9140 H 1 noname 0.0517 60 H30 2.5477 0.6077 1.3142 H 1 noname 0.0663 61 H31 1.5231 2.3437 -2.2610 H 1 noname 0.0660 @BOND 1 1 27 1 2 2 10 1 3 2 20 1 4 3 12 1 5 3 20 1 6 15 4 1 7 4 51 1 8 5 21 2 9 6 30 2 10 7 8 1 11 7 10 1 12 7 14 1 13 7 18 1 14 8 9 1 15 8 13 1 16 8 31 1 17 9 11 1 18 9 17 1 19 9 32 1 20 10 12 1 21 10 21 1 22 11 15 1 23 11 16 1 24 11 33 1 25 12 13 1 26 12 34 1 27 13 35 1 28 13 36 1 29 14 15 1 30 14 37 1 31 14 38 1 32 15 39 1 33 16 22 1 34 16 23 1 35 16 24 1 36 17 19 1 37 17 40 1 38 17 41 1 39 18 42 1 40 18 43 1 41 18 44 1 42 19 22 1 43 19 45 1 44 19 46 1 45 20 25 1 46 20 26 1 47 21 27 1 48 22 28 2 49 23 47 1 50 23 48 1 51 23 49 1 52 24 29 2 53 24 50 1 54 25 52 1 55 25 53 1 56 25 57 1 57 26 54 1 58 26 55 1 59 26 56 1 60 27 58 1 61 27 59 1 62 28 30 1 63 28 60 1 64 29 30 1 65 29 61 1 @SUBSTRUCTURE 1 noname 1