@MOLECULE 76963770 71 75 1 SMALL USER_CHARGES @ATOM 1 O1 -1.0268 1.4490 0.9058 O.3 1 noname -0.3685 2 O2 -2.4169 3.5920 -1.7427 O.3 1 noname -0.2050 3 O3 -1.1144 -0.9718 -5.8222 O.3 1 noname -0.3476 4 O4 -0.0465 -2.6945 -0.5937 O.3 1 noname -0.2055 5 O5 1.2774 1.5741 -0.8630 O.3 1 noname -0.2075 6 O6 -0.6262 -3.1034 -6.7698 O.3 1 noname -0.2701 7 O7 -3.8988 5.2058 -1.2210 O.2 1 noname -0.2551 8 O8 0.6345 -4.4336 0.6651 O.2 1 noname -0.2551 9 O9 3.3650 1.4521 -0.0268 O.2 1 noname -0.2553 10 C1 -1.0021 1.4493 -1.7416 C.3 1 noname 0.0561 11 C2 -0.6936 0.2980 -2.8513 C.3 1 noname -0.0175 12 C3 -1.4357 0.8084 -0.3301 C.3 1 noname 0.1048 13 C4 -0.0495 0.7865 -4.2465 C.3 1 noname 0.0003 14 C5 -2.1427 2.3491 -2.3926 C.3 1 noname 0.0785 15 C6 -1.0109 1.9562 -4.8145 C.3 1 noname -0.0336 16 C7 -0.1645 -1.0788 -2.3206 C.3 1 noname -0.0217 17 C8 -1.3155 -0.7115 -0.0964 C.3 1 noname 0.0063 18 C9 -2.4218 1.4899 0.6120 C.3 1 noname 0.0775 19 C10 -1.9138 2.7864 -3.8619 C.3 1 noname -0.0221 20 C11 -0.0814 -1.2943 -0.8071 C.3 1 noname 0.0704 21 C12 0.1113 -0.3758 -5.3481 C.3 1 noname 0.0674 22 C13 0.2230 2.3702 -1.3837 C.3 1 noname 0.0677 23 C14 1.4520 1.1916 -3.9487 C.3 1 noname -0.0566 24 C15 0.7502 0.0134 -6.7179 C.3 1 noname -0.0148 25 C16 -0.4086 3.1097 -5.6525 C.3 1 noname -0.0618 26 C17 0.5191 -1.2088 -7.5857 C.3 1 noname 0.0331 27 C18 -0.8317 -1.7059 -7.0422 C.3 1 noname 0.1692 28 C19 1.4467 -2.2607 -7.3191 C.2 1 noname -0.0292 29 C20 -3.6590 4.1186 -1.7894 C.2 1 noname 0.1394 30 C21 0.6037 -3.1982 0.4768 C.2 1 noname 0.1393 31 C22 2.4369 2.1529 -0.4851 C.2 1 noname 0.1385 32 C23 0.6869 -3.2652 -6.8802 C.2 1 noname -0.0387 33 C24 -4.7224 3.4184 -2.5039 C.3 1 noname 0.0220 34 C25 1.2709 -2.3000 1.4148 C.3 1 noname 0.0220 35 C26 2.6069 3.5975 -0.6116 C.3 1 noname 0.0220 36 H1 -1.6860 -0.0603 -3.1452 H 1 noname 0.0319 37 H2 -3.0873 1.8028 -2.3569 H 1 noname 0.0617 38 H3 -1.7292 1.4914 -5.4914 H 1 noname 0.0307 39 H4 -0.7396 -1.8874 -2.7717 H 1 noname 0.0296 40 H5 0.8313 -1.2359 -2.7353 H 1 noname 0.0296 41 H6 -2.2141 -1.2077 -0.4633 H 1 noname 0.0324 42 H7 -1.2552 -0.8870 0.9776 H 1 noname 0.0324 43 H8 -2.9400 0.7352 1.2035 H 1 noname 0.0597 44 H9 -2.8304 2.4524 0.3040 H 1 noname 0.0597 45 H10 -2.8758 2.9691 -4.3407 H 1 noname 0.0296 46 H11 -1.3771 3.7300 -3.7639 H 1 noname 0.0296 47 H12 0.8516 -0.8626 -0.4374 H 1 noname 0.0610 48 H13 0.7116 -1.1974 -4.9123 H 1 noname 0.0610 49 H14 -0.0802 3.1046 -0.6375 H 1 noname 0.0581 50 H15 0.5655 2.8846 -2.2816 H 1 noname 0.0581 51 H16 1.9267 1.5295 -4.8699 H 1 noname 0.0237 52 H17 1.4723 1.9959 -3.2133 H 1 noname 0.0237 53 H18 1.9906 0.3283 -3.5579 H 1 noname 0.0237 54 H19 0.2154 0.8646 -7.1394 H 1 noname 0.0301 55 H20 1.8024 0.2859 -6.6360 H 1 noname 0.0301 56 H21 -1.2013 3.7979 -5.9460 H 1 noname 0.0233 57 H22 0.3331 3.6424 -5.0572 H 1 noname 0.0233 58 H23 0.0666 2.7012 -6.5444 H 1 noname 0.0233 59 H24 0.5593 -1.0114 -8.6569 H 1 noname 0.0400 60 H25 -1.6745 -1.5575 -7.7173 H 1 noname 0.0932 61 H26 2.4299 -2.2476 -7.4339 H 1 noname 0.0601 62 H27 1.1016 -4.1306 -6.6369 H 1 noname 0.0893 63 H28 -5.5301 3.1810 -1.8116 H 1 noname 0.0336 64 H29 -5.1036 4.0547 -3.3026 H 1 noname 0.0336 65 H30 -4.3273 2.4966 -2.9310 H 1 noname 0.0336 66 H31 0.8394 -2.4259 2.4078 H 1 noname 0.0336 67 H32 1.1365 -1.2688 1.0884 H 1 noname 0.0336 68 H33 2.3347 -2.5348 1.4484 H 1 noname 0.0336 69 H34 2.8015 4.0278 0.3707 H 1 noname 0.0336 70 H35 1.6991 4.0352 -1.0268 H 1 noname 0.0336 71 H36 3.4472 3.8078 -1.2733 H 1 noname 0.0336 @BOND 1 12 1 1 2 1 18 1 3 14 2 1 4 2 29 1 5 3 21 1 6 3 27 1 7 20 4 1 8 4 30 1 9 5 22 1 10 5 31 1 11 6 27 1 12 6 32 1 13 7 29 2 14 8 30 2 15 9 31 2 16 10 11 1 17 10 12 1 18 10 14 1 19 10 22 1 20 11 13 1 21 11 16 1 22 11 36 1 23 12 17 1 24 12 18 1 25 13 15 1 26 13 21 1 27 13 23 1 28 14 19 1 29 14 37 1 30 15 19 1 31 15 25 1 32 15 38 1 33 16 20 1 34 16 39 1 35 16 40 1 36 17 20 1 37 17 41 1 38 17 42 1 39 18 43 1 40 18 44 1 41 19 45 1 42 19 46 1 43 20 47 1 44 21 24 1 45 21 48 1 46 22 49 1 47 22 50 1 48 23 51 1 49 23 52 1 50 23 53 1 51 24 26 1 52 24 54 1 53 24 55 1 54 25 56 1 55 25 57 1 56 25 58 1 57 26 27 1 58 26 28 1 59 26 59 1 60 27 60 1 61 28 32 2 62 28 61 1 63 29 33 1 64 30 34 1 65 31 35 1 66 32 62 1 67 33 63 1 68 33 64 1 69 33 65 1 70 34 66 1 71 34 67 1 72 34 68 1 73 35 69 1 74 35 70 1 75 35 71 1 @SUBSTRUCTURE 1 noname 1