@MOLECULE 109374223 66 69 1 SMALL USER_CHARGES @ATOM 1 Cl1 5.1954 -3.2366 -1.6434 Cl 1 noname -0.1160 2 Cl2 2.1933 -1.2491 0.7250 Cl 1 noname -0.1209 3 O1 3.9300 -6.5348 -0.3466 O.3 1 noname -0.1968 4 O2 2.4899 -6.6126 2.0425 O.2 1 noname -0.2773 5 O3 -0.0891 -8.0942 1.6229 O.3 1 noname -0.2023 6 O4 5.9322 -7.5219 -0.3956 O.2 1 noname -0.2542 7 O5 5.0665 1.8611 -5.2291 O.2 1 noname -0.3034 8 O6 -1.9863 -8.9094 2.5173 O.2 1 noname -0.2548 9 C1 2.2155 -4.6980 -0.2472 C.3 1 noname 0.0094 10 C2 2.3802 -4.4021 -1.7782 C.3 1 noname -0.0277 11 C3 2.4097 -2.8859 -2.1142 C.3 1 noname -0.0157 12 C4 2.4903 -6.2863 -0.3215 C.3 1 noname 0.1464 13 C5 3.7352 -2.1846 -1.5240 C.3 1 noname 0.0766 14 C6 1.4317 -5.3761 -2.4868 C.3 1 noname -0.0436 15 C7 3.2164 -3.7707 0.6045 C.3 1 noname -0.0260 16 C8 1.7730 -6.6957 -1.7182 C.3 1 noname -0.0062 17 C9 3.4765 -2.2886 0.0619 C.3 1 noname 0.0549 18 C10 4.1194 -0.7609 -2.2789 C.3 1 noname 0.0281 19 C11 2.0526 -2.5109 -3.5696 C.3 1 noname -0.0446 20 C12 0.7432 -4.3620 0.3055 C.3 1 noname -0.0561 21 C13 1.7535 -0.9884 -3.5856 C.3 1 noname -0.0303 22 C14 3.1047 -0.3679 -3.3803 C.2 1 noname -0.0285 23 C15 2.0138 -6.9660 0.9272 C.2 1 noname 0.1757 24 C16 2.5633 -7.6318 -2.7069 C.3 1 noname -0.0593 25 C17 4.2372 0.4176 -1.2348 C.3 1 noname -0.0505 26 C18 5.4940 -0.6936 -2.9319 C.2 1 noname -0.0386 27 C19 3.4516 0.5044 -4.3679 C.2 1 noname 0.0218 28 C20 1.1754 -8.1889 0.9618 C.3 1 noname 0.1179 29 C21 5.7610 0.1003 -3.9817 C.2 1 noname 0.0167 30 C22 4.7035 -7.6682 -0.3281 C.2 1 noname 0.1426 31 C23 4.7711 0.8759 -4.5279 C.2 1 noname 0.0642 32 C24 4.1407 -9.0065 -0.1415 C.3 1 noname 0.0221 33 C25 -1.0244 -9.1067 1.7405 C.2 1 noname 0.1405 34 C26 -0.9875 -10.3831 0.9967 C.3 1 noname 0.0220 35 H1 3.3306 -4.7777 -2.1600 H 1 noname 0.0313 36 H2 1.5396 -2.5007 -1.5825 H 1 noname 0.0325 37 H3 0.3852 -5.0642 -2.3898 H 1 noname 0.0273 38 H4 1.6451 -5.4131 -3.5620 H 1 noname 0.0273 39 H5 2.8868 -3.7078 1.6503 H 1 noname 0.0289 40 H6 4.1827 -4.2658 0.7028 H 1 noname 0.0289 41 H7 0.7944 -7.1491 -1.5484 H 1 noname 0.0334 42 H8 4.3672 -1.9130 0.5776 H 1 noname 0.0490 43 H9 1.1555 -3.0384 -3.9109 H 1 noname 0.0273 44 H10 2.8643 -2.7856 -4.2544 H 1 noname 0.0273 45 H11 0.6832 -4.5650 1.3771 H 1 noname 0.0237 46 H12 -0.0397 -4.9572 -0.1649 H 1 noname 0.0237 47 H13 0.4506 -3.3150 0.1808 H 1 noname 0.0237 48 H14 1.0907 -0.6671 -2.7710 H 1 noname 0.0313 49 H15 1.2399 -0.7549 -4.5261 H 1 noname 0.0313 50 H16 2.0422 -7.6944 -3.6608 H 1 noname 0.0234 51 H17 2.6733 -8.6441 -2.3084 H 1 noname 0.0234 52 H18 3.5520 -7.2316 -2.9267 H 1 noname 0.0234 53 H19 4.5020 1.3680 -1.6997 H 1 noname 0.0243 54 H20 3.3018 0.6088 -0.7289 H 1 noname 0.0243 55 H21 5.0063 0.1930 -0.4903 H 1 noname 0.0243 56 H22 6.2793 -1.1755 -2.5617 H 1 noname 0.0587 57 H23 2.8088 0.8288 -5.0532 H 1 noname 0.0663 58 H24 0.9744 -8.5293 -0.0341 H 1 noname 0.0657 59 H25 1.7104 -8.9580 1.5128 H 1 noname 0.0657 60 H26 6.6794 0.1403 -4.3755 H 1 noname 0.0660 61 H27 4.7827 -9.8294 -0.4124 H 1 noname 0.0336 62 H28 3.8283 -9.1145 0.8942 H 1 noname 0.0336 63 H29 3.2056 -9.0523 -0.6996 H 1 noname 0.0336 64 H30 -1.0252 -10.1811 -0.0738 H 1 noname 0.0336 65 H31 -1.8438 -10.9944 1.2814 H 1 noname 0.0336 66 H32 -0.0663 -10.9152 1.2337 H 1 noname 0.0336 @BOND 1 13 1 1 2 17 2 1 3 12 3 1 4 3 30 1 5 4 23 2 6 5 28 1 7 5 33 1 8 6 30 2 9 7 31 2 10 8 33 2 11 9 10 1 12 9 12 1 13 9 15 1 14 9 20 1 15 10 11 1 16 10 14 1 17 10 35 1 18 11 13 1 19 11 19 1 20 11 36 1 21 12 16 1 22 12 23 1 23 13 17 1 24 13 18 1 25 14 16 1 26 14 37 1 27 14 38 1 28 15 17 1 29 15 39 1 30 15 40 1 31 16 24 1 32 16 41 1 33 17 42 1 34 18 22 1 35 18 25 1 36 18 26 1 37 19 21 1 38 19 43 1 39 19 44 1 40 20 45 1 41 20 46 1 42 20 47 1 43 21 22 1 44 21 48 1 45 21 49 1 46 22 27 2 47 23 28 1 48 24 50 1 49 24 51 1 50 24 52 1 51 25 53 1 52 25 54 1 53 25 55 1 54 26 29 2 55 26 56 1 56 27 31 1 57 27 57 1 58 28 58 1 59 28 59 1 60 29 31 1 61 29 60 1 62 30 32 1 63 32 61 1 64 32 62 1 65 32 63 1 66 33 34 1 67 34 64 1 68 34 65 1 69 34 66 1 @SUBSTRUCTURE 1 noname 1