@MOLECULE 72941496 62 66 1 SMALL USER_CHARGES @ATOM 1 Cl1 1.5536 -2.0847 -2.0825 Cl 1 noname -0.1147 2 O1 3.3240 -5.0941 -2.1508 O.3 1 noname -0.3327 3 O2 1.9274 -6.8738 -2.7632 O.3 1 noname -0.3436 4 O3 1.7588 -2.0631 1.8506 O.3 1 noname -0.3911 5 O4 5.3803 -5.6593 -0.2744 O.2 1 noname -0.2770 6 O5 4.2080 -8.2072 1.0076 O.3 1 noname -0.3883 7 O6 -3.7496 1.2564 -1.5433 O.2 1 noname -0.3034 8 C1 2.3171 -4.7852 0.0955 C.3 1 noname 0.0123 9 C2 0.9112 -4.7270 -0.6271 C.3 1 noname -0.0253 10 C3 0.0206 -3.5504 -0.1274 C.3 1 noname -0.0145 11 C4 3.0269 -5.7764 -0.9145 C.3 1 noname 0.1636 12 C5 0.7514 -2.1497 -0.4624 C.3 1 noname 0.0861 13 C6 1.8955 -6.7764 -1.3337 C.3 1 noname 0.0982 14 C7 0.5277 -6.2080 -0.8276 C.3 1 noname -0.0194 15 C8 3.0160 -3.4003 0.2800 C.3 1 noname -0.0162 16 C9 2.0613 -2.1613 0.4579 C.3 1 noname 0.0753 17 C10 -0.3484 -0.9113 -0.3778 C.3 1 noname 0.0292 18 C11 -1.4711 -3.5841 -0.5472 C.3 1 noname -0.0445 19 C12 2.2562 -5.2602 1.5964 C.3 1 noname -0.0560 20 C13 -2.1687 -2.6072 0.4340 C.3 1 noname -0.0303 21 C14 2.7863 -5.8407 -3.2517 C.3 1 noname 0.1645 22 C15 4.3952 -6.3994 -0.4848 C.2 1 noname 0.1763 23 C16 -1.7943 -1.3381 -0.1026 C.2 1 noname -0.0285 24 C17 0.1274 0.2032 0.5956 C.3 1 noname -0.0505 25 C18 -0.4490 -0.1260 -1.6310 C.2 1 noname -0.0385 26 C19 4.5221 -7.8456 -0.3292 C.3 1 noname 0.1049 27 C20 3.9311 -6.4652 -4.0519 C.3 1 noname -0.0107 28 C21 2.0185 -4.8623 -4.1427 C.3 1 noname -0.0107 29 C22 -2.8996 -0.7468 -0.5814 C.2 1 noname 0.0219 30 C23 -1.5591 0.4936 -2.1166 C.2 1 noname 0.0167 31 C24 -2.8306 0.4175 -1.4238 C.2 1 noname 0.0642 32 H1 0.9486 -4.4876 -1.6855 H 1 noname 0.0314 33 H2 -0.0001 -3.7064 0.9601 H 1 noname 0.0325 34 H3 2.0062 -7.7742 -0.9121 H 1 noname 0.0640 35 H4 -0.2147 -6.2867 -1.6218 H 1 noname 0.0297 36 H5 0.2527 -6.6639 0.1235 H 1 noname 0.0297 37 H6 3.7063 -3.4509 1.1220 H 1 noname 0.0300 38 H7 3.5536 -3.2206 -0.6510 H 1 noname 0.0300 39 H8 2.6962 -1.2983 0.2299 H 1 noname 0.0619 40 H9 -1.8669 -4.5893 -0.4020 H 1 noname 0.0273 41 H10 -1.5552 -3.2738 -1.5888 H 1 noname 0.0273 42 H11 3.2625 -5.2712 2.0152 H 1 noname 0.0237 43 H12 1.6317 -4.5748 2.1694 H 1 noname 0.0237 44 H13 1.8322 -6.2633 1.6431 H 1 noname 0.0237 45 H14 -3.2495 -2.7283 0.3604 H 1 noname 0.0313 46 H15 -1.7728 -2.8027 1.4306 H 1 noname 0.0313 47 H16 -0.6162 0.9994 0.6276 H 1 noname 0.0243 48 H17 0.2541 -0.2160 1.5937 H 1 noname 0.0243 49 H18 1.0781 0.6076 0.2480 H 1 noname 0.0243 50 H19 0.3769 -0.0437 -2.1706 H 1 noname 0.0587 51 H20 2.5914 -2.0745 2.3674 H 1 noname 0.2105 52 H21 3.8354 -8.3461 -1.0119 H 1 noname 0.0647 53 H22 5.5446 -8.1471 -0.5565 H 1 noname 0.0647 54 H23 3.5226 -7.0325 -4.8882 H 1 noname 0.0285 55 H24 4.5044 -7.1310 -3.4068 H 1 noname 0.0285 56 H25 4.5818 -5.6771 -4.4307 H 1 noname 0.0285 57 H26 1.5956 -5.3992 -4.9918 H 1 noname 0.0285 58 H27 1.2154 -4.4010 -3.5680 H 1 noname 0.0285 59 H28 2.6975 -4.0895 -4.5031 H 1 noname 0.0285 60 H29 -3.7859 -1.1215 -0.3489 H 1 noname 0.0663 61 H30 -1.4972 1.0071 -2.9607 H 1 noname 0.0660 62 H31 4.2932 -9.1779 1.1120 H 1 noname 0.2106 @BOND 1 12 1 1 2 2 11 1 3 2 21 1 4 3 13 1 5 3 21 1 6 16 4 1 7 4 51 1 8 5 22 2 9 6 26 1 10 6 62 1 11 7 31 2 12 8 9 1 13 8 11 1 14 8 15 1 15 8 19 1 16 9 10 1 17 9 14 1 18 9 32 1 19 10 12 1 20 10 18 1 21 10 33 1 22 11 13 1 23 11 22 1 24 12 16 1 25 12 17 1 26 13 14 1 27 13 34 1 28 14 35 1 29 14 36 1 30 15 16 1 31 15 37 1 32 15 38 1 33 16 39 1 34 17 23 1 35 17 24 1 36 17 25 1 37 18 20 1 38 18 40 1 39 18 41 1 40 19 42 1 41 19 43 1 42 19 44 1 43 20 23 1 44 20 45 1 45 20 46 1 46 21 27 1 47 21 28 1 48 22 26 1 49 23 29 2 50 24 47 1 51 24 48 1 52 24 49 1 53 25 30 2 54 25 50 1 55 26 52 1 56 26 53 1 57 27 54 1 58 27 55 1 59 27 56 1 60 28 57 1 61 28 58 1 62 28 59 1 63 29 31 1 64 29 60 1 65 30 31 1 66 30 61 1 @SUBSTRUCTURE 1 noname 1