@MOLECULE 117587571 68 71 1 SMALL USER_CHARGES @ATOM 1 Cl1 1.4728 -1.8719 -2.1415 Cl 1 noname -0.1147 2 O1 3.3437 -4.7581 -2.4055 O.3 1 noname -0.3810 3 O2 1.8386 -2.0696 1.7833 O.3 1 noname -0.3911 4 O3 4.8082 -6.8330 -0.0733 O.2 1 noname -0.2776 5 O4 6.1849 -4.4141 -1.4009 O.3 1 noname -0.2012 6 O5 -3.9218 1.2469 -1.2095 O.2 1 noname -0.3034 7 O6 7.6964 -2.7579 -1.6139 O.2 1 noname -0.2535 8 O7 8.0018 -3.2608 -6.8285 O.3 1 noname -0.2188 9 O8 8.5273 -5.1247 -5.6786 O.2 1 noname -0.2558 10 C1 2.3891 -4.6720 -0.1651 C.3 1 noname 0.0095 11 C2 0.9645 -4.6128 -0.8640 C.3 1 noname -0.0277 12 C3 0.0603 -3.5027 -0.2477 C.3 1 noname -0.0146 13 C4 0.7359 -2.0622 -0.4970 C.3 1 noname 0.0861 14 C5 3.0878 -5.5764 -1.2541 C.3 1 noname 0.1334 15 C6 0.6095 -6.0875 -1.1418 C.3 1 noname -0.0437 16 C7 3.0549 -3.2805 0.1020 C.3 1 noname -0.0163 17 C8 1.9699 -6.6250 -1.6860 C.3 1 noname -0.0071 18 C9 2.0850 -2.0848 0.3762 C.3 1 noname 0.0753 19 C10 -0.3751 -0.8618 -0.2775 C.3 1 noname 0.0292 20 C11 -1.4497 -3.5329 -0.6177 C.3 1 noname -0.0445 21 C12 2.3913 -5.2650 1.2915 C.3 1 noname -0.0561 22 C13 -2.1326 -2.6506 0.4658 C.3 1 noname -0.0303 23 C14 -1.7912 -1.3158 0.0768 C.2 1 noname -0.0285 24 C15 4.5493 -6.0604 -1.0212 C.2 1 noname 0.1750 25 C16 2.0753 -8.0816 -1.1951 C.3 1 noname -0.0593 26 C17 0.1044 0.2062 0.7379 C.3 1 noname -0.0505 27 C18 -0.5586 0.0013 -1.4616 C.2 1 noname -0.0385 28 C19 -2.9258 -0.6960 -0.2630 C.2 1 noname 0.0219 29 C20 5.6172 -5.6119 -1.9100 C.3 1 noname 0.1179 30 C21 -1.7127 0.5961 -1.8605 C.2 1 noname 0.0167 31 C22 -2.9545 0.4605 -1.1176 C.2 1 noname 0.0642 32 C23 7.1966 -3.8124 -2.0620 C.2 1 noname 0.1424 33 C24 7.7070 -4.3933 -3.3004 C.3 1 noname 0.0430 34 C25 7.5374 -3.3894 -4.4425 C.3 1 noname 0.0428 35 C26 8.0478 -3.9704 -5.6809 C.2 1 noname 0.1350 36 H1 0.9782 -4.3215 -1.9148 H 1 noname 0.0313 37 H2 0.0780 -3.7346 0.8269 H 1 noname 0.0325 38 H3 -0.1424 -6.1380 -1.9293 H 1 noname 0.0273 39 H4 0.3481 -6.5941 -0.2128 H 1 noname 0.0273 40 H5 3.7163 -3.0290 -0.7271 H 1 noname 0.0300 41 H6 3.7371 -3.3768 0.9467 H 1 noname 0.0300 42 H7 1.9154 -6.6740 -2.7813 H 1 noname 0.0334 43 H8 2.6789 -1.1893 0.1627 H 1 noname 0.0619 44 H9 -1.8220 -4.5545 -0.5419 H 1 noname 0.0273 45 H10 -1.5767 -3.1413 -1.6270 H 1 noname 0.0273 46 H11 3.4086 -5.2634 1.6829 H 1 noname 0.0237 47 H12 1.7543 -4.6558 1.9328 H 1 noname 0.0237 48 H13 2.0125 -6.2868 1.2684 H 1 noname 0.0237 49 H14 -3.2136 -2.7798 0.4111 H 1 noname 0.0313 50 H15 -1.7147 -2.9417 1.4295 H 1 noname 0.0313 51 H16 1.2342 -8.6571 -1.5818 H 1 noname 0.0234 52 H17 2.0578 -8.1000 -0.1054 H 1 noname 0.0234 53 H18 3.0085 -8.5183 -1.5509 H 1 noname 0.0234 54 H19 -0.6618 0.9737 0.8470 H 1 noname 0.0243 55 H20 0.2858 -0.2659 1.7034 H 1 noname 0.0243 56 H21 1.0266 0.6621 0.3774 H 1 noname 0.0243 57 H22 3.7786 -5.2968 -3.0991 H 1 noname 0.2115 58 H23 0.2414 0.1629 -2.0220 H 1 noname 0.0587 59 H24 2.6922 -2.0844 2.2646 H 1 noname 0.2105 60 H25 -3.7820 -1.0477 0.0881 H 1 noname 0.0663 61 H26 5.2092 -5.4269 -2.9037 H 1 noname 0.0657 62 H27 6.3867 -6.3816 -1.9707 H 1 noname 0.0657 63 H28 -1.7079 1.1415 -2.6868 H 1 noname 0.0660 64 H29 7.1521 -5.3028 -3.5308 H 1 noname 0.0378 65 H30 8.7636 -4.6328 -3.1810 H 1 noname 0.0378 66 H31 6.4808 -3.1500 -4.5619 H 1 noname 0.0378 67 H32 8.0922 -2.4799 -4.2121 H 1 noname 0.0378 68 H33 7.9121 -3.7238 -7.6875 H 1 noname 0.2213 @BOND 1 13 1 1 2 14 2 1 3 2 57 1 4 18 3 1 5 3 59 1 6 4 24 2 7 5 29 1 8 5 32 1 9 6 31 2 10 7 32 2 11 8 35 1 12 8 68 1 13 9 35 2 14 10 11 1 15 10 14 1 16 10 16 1 17 10 21 1 18 11 12 1 19 11 15 1 20 11 36 1 21 12 13 1 22 12 20 1 23 12 37 1 24 13 18 1 25 13 19 1 26 14 17 1 27 14 24 1 28 15 17 1 29 15 38 1 30 15 39 1 31 16 18 1 32 16 40 1 33 16 41 1 34 17 25 1 35 17 42 1 36 18 43 1 37 19 23 1 38 19 26 1 39 19 27 1 40 20 22 1 41 20 44 1 42 20 45 1 43 21 46 1 44 21 47 1 45 21 48 1 46 22 23 1 47 22 49 1 48 22 50 1 49 23 28 2 50 24 29 1 51 25 51 1 52 25 52 1 53 25 53 1 54 26 54 1 55 26 55 1 56 26 56 1 57 27 30 2 58 27 58 1 59 28 31 1 60 28 60 1 61 29 61 1 62 29 62 1 63 30 31 1 64 30 63 1 65 32 33 1 66 33 34 1 67 33 64 1 68 33 65 1 69 34 35 1 70 34 66 1 71 34 67 1 @SUBSTRUCTURE 1 noname 1