@MOLECULE 71587305 69 71 1 SMALL USER_CHARGES @ATOM 1 O1 2.8140 0.1075 -2.6101 O.3 1 noname 0.0000 2 O2 3.8329 2.0758 -3.0102 O.2 1 noname 0.0000 3 O3 6.2595 -1.4642 -4.5959 O.3 1 noname 0.0000 4 N1 0.9471 -0.5402 0.8102 N.3 1 noname 0.0000 5 C1 -0.0542 -0.0666 -0.1682 C.3 1 noname 0.0000 6 C2 1.8201 0.6223 1.0176 C.3 1 noname 0.0000 7 C3 -0.4326 1.3306 0.3564 C.3 1 noname 0.0000 8 C4 0.7817 1.7483 1.2178 C.3 1 noname 0.0000 9 C5 0.6018 -0.0545 -1.5884 C.3 1 noname 0.0000 10 C6 2.7360 0.7701 -0.2544 C.3 1 noname 0.0000 11 C7 1.9742 0.7048 -1.6331 C.3 1 noname 0.0000 12 C8 0.2793 -0.8784 2.0660 C.3 1 noname 0.0000 13 C9 1.6639 -1.7102 0.3054 C.3 1 noname 0.0000 14 C10 1.3160 -1.3687 3.0789 C.3 1 noname 0.0000 15 C11 0.6172 -1.7227 4.3931 C.3 1 noname 0.0000 16 C12 1.6538 -2.2130 5.4060 C.3 1 noname 0.0000 17 C13 3.7269 0.8565 -3.2644 C.2 1 noname 0.0000 18 C14 4.5903 0.2424 -4.2688 C.3 1 noname 0.0000 19 C15 0.9550 -2.5670 6.7202 C.3 1 noname 0.0000 20 C16 1.9916 -3.0573 7.7331 C.3 1 noname 0.0000 21 C17 5.4197 -0.8670 -3.6190 C.3 1 noname 0.0000 22 C18 5.4830 1.2539 -4.8272 C.2 1 noname 0.0000 23 C19 1.2928 -3.4113 9.0474 C.3 1 noname 0.0000 24 C20 5.4505 1.5344 -6.1882 C.2 1 noname 0.0000 25 C21 6.3654 1.9362 -3.9978 C.2 1 noname 0.0000 26 C22 2.3294 -3.9016 10.0602 C.3 1 noname 0.0000 27 C23 6.3004 2.4974 -6.7198 C.2 1 noname 0.0000 28 C24 7.2152 2.8991 -4.5294 C.2 1 noname 0.0000 29 C25 7.1827 3.1797 -5.8904 C.2 1 noname 0.0000 30 H1 -0.9283 -0.7193 -0.1285 H 1 noname 0.0000 31 H2 2.4755 0.5438 1.8850 H 1 noname 0.0000 32 H3 -1.3173 1.2540 0.9885 H 1 noname 0.0000 33 H4 -0.6061 1.9956 -0.4896 H 1 noname 0.0000 34 H5 0.4868 1.7884 2.2664 H 1 noname 0.0000 35 H6 1.2200 2.6940 0.8988 H 1 noname 0.0000 36 H7 -0.0866 0.3969 -2.3028 H 1 noname 0.0000 37 H8 0.7972 -1.0954 -1.8463 H 1 noname 0.0000 38 H9 3.2959 1.7033 -0.1925 H 1 noname 0.0000 39 H10 3.4166 -0.0809 -0.2316 H 1 noname 0.0000 40 H11 1.7370 1.7364 -1.8931 H 1 noname 0.0000 41 H12 -0.4541 -1.6647 1.8872 H 1 noname 0.0000 42 H13 -0.2236 0.0049 2.4595 H 1 noname 0.0000 43 H14 2.3939 -2.0365 1.0462 H 1 noname 0.0000 44 H15 0.9551 -2.5160 0.1143 H 1 noname 0.0000 45 H16 2.1770 -1.4504 -0.6205 H 1 noname 0.0000 46 H17 1.8189 -2.2521 2.6854 H 1 noname 0.0000 47 H18 2.0494 -0.5825 3.2576 H 1 noname 0.0000 48 H19 -0.1163 -2.5090 4.2143 H 1 noname 0.0000 49 H20 0.1142 -0.8393 4.7866 H 1 noname 0.0000 50 H21 2.1567 -3.0964 5.0125 H 1 noname 0.0000 51 H22 2.3872 -1.4268 5.5848 H 1 noname 0.0000 52 H23 3.9777 -0.1808 -5.0648 H 1 noname 0.0000 53 H24 0.2215 -3.3532 6.5415 H 1 noname 0.0000 54 H25 0.4521 -1.6836 7.1137 H 1 noname 0.0000 55 H26 2.4945 -3.9407 7.3396 H 1 noname 0.0000 56 H27 2.7251 -2.2710 7.9119 H 1 noname 0.0000 57 H28 4.7532 -1.6221 -3.2021 H 1 noname 0.0000 58 H29 6.0323 -0.4438 -2.8230 H 1 noname 0.0000 59 H30 0.5593 -4.1975 8.8686 H 1 noname 0.0000 60 H31 0.7899 -2.5279 9.4408 H 1 noname 0.0000 61 H32 4.8030 1.0337 -6.7968 H 1 noname 0.0000 62 H33 6.3892 1.7303 -2.9991 H 1 noname 0.0000 63 H34 6.7907 -2.1748 -4.1797 H 1 noname 0.0000 64 H35 1.8316 -4.1538 10.9965 H 1 noname 0.0000 65 H36 2.8323 -4.7849 9.6667 H 1 noname 0.0000 66 H37 3.0629 -3.1153 10.2390 H 1 noname 0.0000 67 H38 6.2765 2.7032 -7.7185 H 1 noname 0.0000 68 H39 7.8627 3.3999 -3.9208 H 1 noname 0.0000 69 H40 7.8064 3.8863 -6.2805 H 1 noname 0.0000 @BOND 1 1 11 1 2 1 17 1 3 2 17 2 4 3 21 1 5 3 63 1 6 4 5 1 7 4 6 1 8 4 12 1 9 4 13 1 10 5 7 1 11 5 9 1 12 5 30 1 13 6 8 1 14 6 10 1 15 6 31 1 16 7 8 1 17 7 32 1 18 7 33 1 19 8 34 1 20 8 35 1 21 9 11 1 22 9 36 1 23 9 37 1 24 10 11 1 25 10 38 1 26 10 39 1 27 11 40 1 28 12 14 1 29 12 41 1 30 12 42 1 31 13 43 1 32 13 44 1 33 13 45 1 34 14 15 1 35 14 46 1 36 14 47 1 37 15 16 1 38 15 48 1 39 15 49 1 40 16 19 1 41 16 50 1 42 16 51 1 43 17 18 1 44 18 21 1 45 18 22 1 46 18 52 1 47 19 20 1 48 19 53 1 49 19 54 1 50 20 23 1 51 20 55 1 52 20 56 1 53 21 57 1 54 21 58 1 55 22 24 2 56 22 25 1 57 23 26 1 58 23 59 1 59 23 60 1 60 24 27 1 61 24 61 1 62 25 28 2 63 25 62 1 64 26 64 1 65 26 65 1 66 26 66 1 67 27 29 2 68 27 67 1 69 28 29 1 70 28 68 1 71 29 69 1 @SUBSTRUCTURE 1 noname 1