@MOLECULE 112500518 71 72 1 SMALL USER_CHARGES @ATOM 1 O1 -0.1618 3.0071 0.9390 O.3 1 noname -0.2003 2 O2 -2.6201 9.4409 -8.1633 O.3 1 noname -0.2036 3 O3 -2.7262 2.5415 1.1923 O.3 1 noname -0.2638 4 O4 -4.0196 1.4241 -0.7017 O.3 1 noname -0.2528 5 O5 -2.7688 -0.0682 -2.6318 O.2 1 noname -0.2796 6 O6 -2.9094 11.5287 -9.3259 O.2 1 noname -0.2528 7 O7 1.1871 4.3082 2.1880 O.2 1 noname -0.2546 8 C1 0.2027 1.0387 -0.6224 C.3 1 noname 0.0053 9 C2 -0.6584 -0.0813 -1.3623 C.3 1 noname 0.0277 10 C3 -0.6028 1.6940 0.5764 C.3 1 noname 0.1199 11 C4 0.8882 2.1033 -1.5310 C.3 1 noname -0.0283 12 C5 -2.1344 0.3275 -1.6300 C.2 1 noname 0.1465 13 C6 -2.0370 1.7948 0.3498 C.2 1 noname 0.0465 14 C7 -0.1303 -0.6300 -2.7111 C.3 1 noname -0.0547 15 C8 -2.7205 1.2001 -0.6339 C.2 1 noname 0.0739 16 C9 -1.4224 8.7277 -7.8305 C.3 1 noname 0.0718 17 C10 -0.6141 8.7163 -9.1194 C.3 1 noname -0.0138 18 C11 -0.1097 2.8018 -2.2649 C.2 1 noname -0.0823 19 C12 -0.9475 10.0735 -9.7483 C.3 1 noname 0.0448 20 C13 -1.8135 7.3111 -7.3707 C.3 1 noname -0.0051 21 C14 0.2226 3.7050 -3.1607 C.2 1 noname -0.0798 22 C15 -0.8715 4.3148 -3.8194 C.3 1 noname -0.0288 23 C16 -2.2620 10.4843 -9.0964 C.2 1 noname 0.1425 24 C17 -0.8535 6.7584 -6.4669 C.2 1 noname -0.0783 25 C18 -0.2428 5.3430 -4.7318 C.3 1 noname -0.0311 26 C19 0.1406 11.0855 -9.3839 C.3 1 noname -0.0530 27 C20 -1.2540 5.8640 -5.5729 C.2 1 noname -0.0815 28 C21 1.5820 4.0444 -3.4468 C.3 1 noname -0.0439 29 C22 0.8021 3.1619 1.8715 C.2 1 noname 0.1412 30 C23 0.5167 7.1633 -6.5257 C.3 1 noname -0.0438 31 C24 -3.1721 1.7419 2.2778 C.3 1 noname 0.0421 32 C25 -4.2621 2.5597 -1.5190 C.3 1 noname 0.0426 33 C26 1.3947 1.9904 2.5103 C.3 1 noname 0.0221 34 H1 1.0533 0.5201 -0.1676 H 1 noname 0.0344 35 H2 -0.6927 -0.9505 -0.6971 H 1 noname 0.0388 36 H3 -0.4703 1.0790 1.4709 H 1 noname 0.0687 37 H4 1.4427 2.8075 -0.9108 H 1 noname 0.0314 38 H5 1.5850 1.6670 -2.2468 H 1 noname 0.0314 39 H6 -0.8204 -1.3826 -3.0924 H 1 noname 0.0238 40 H7 -0.0499 0.1863 -3.4289 H 1 noname 0.0238 41 H8 0.8512 -1.0798 -2.5610 H 1 noname 0.0238 42 H9 -0.8770 9.2790 -7.0462 H 1 noname 0.0613 43 H10 -0.9746 7.9173 -9.7673 H 1 noname 0.0301 44 H11 0.4534 8.5673 -8.9571 H 1 noname 0.0301 45 H12 -1.0658 2.6056 -2.0994 H 1 noname 0.0575 46 H13 -1.0089 10.0326 -10.8357 H 1 noname 0.0407 47 H14 -2.7905 7.3424 -6.8886 H 1 noname 0.0339 48 H15 -1.9776 6.6384 -8.2125 H 1 noname 0.0339 49 H16 -1.5028 4.8170 -3.0864 H 1 noname 0.0315 50 H17 -1.5182 3.5958 -4.3222 H 1 noname 0.0315 51 H18 0.1824 6.1484 -4.1330 H 1 noname 0.0313 52 H19 0.5462 4.9350 -5.3635 H 1 noname 0.0313 53 H20 -0.0965 12.0508 -9.8312 H 1 noname 0.0238 54 H21 0.1915 11.1899 -8.3001 H 1 noname 0.0238 55 H22 1.1021 10.7368 -9.7609 H 1 noname 0.0238 56 H23 -2.1993 5.5795 -5.4991 H 1 noname 0.0575 57 H24 1.8978 4.8594 -2.7956 H 1 noname 0.0276 58 H25 1.6671 4.3570 -4.4875 H 1 noname 0.0276 59 H26 2.2172 3.1753 -3.2753 H 1 noname 0.0276 60 H27 0.6702 8.0218 -5.8718 H 1 noname 0.0276 61 H28 0.7712 7.4364 -7.5497 H 1 noname 0.0276 62 H29 1.1530 6.3403 -6.2003 H 1 noname 0.0276 63 H30 -3.7412 2.3585 2.9735 H 1 noname 0.0535 64 H31 -3.8062 0.9392 1.9013 H 1 noname 0.0535 65 H32 -2.3112 1.3143 2.7917 H 1 noname 0.0535 66 H33 -5.3348 2.7447 -1.5749 H 1 noname 0.0535 67 H34 -3.7653 3.4295 -1.0892 H 1 noname 0.0535 68 H35 -3.8723 2.3766 -2.5203 H 1 noname 0.0535 69 H36 1.2242 2.0379 3.5858 H 1 noname 0.0336 70 H37 0.9357 1.0867 2.1092 H 1 noname 0.0336 71 H38 2.4664 1.9720 2.3128 H 1 noname 0.0336 @BOND 1 10 1 1 2 1 29 1 3 2 16 1 4 2 23 1 5 3 13 1 6 3 31 1 7 4 15 1 8 4 32 1 9 5 12 2 10 6 23 2 11 7 29 2 12 8 9 1 13 8 10 1 14 8 11 1 15 8 34 1 16 9 12 1 17 9 14 1 18 9 35 1 19 10 13 1 20 10 36 1 21 11 18 1 22 11 37 1 23 11 38 1 24 12 15 1 25 13 15 2 26 14 39 1 27 14 40 1 28 14 41 1 29 16 17 1 30 16 20 1 31 16 42 1 32 17 19 1 33 17 43 1 34 17 44 1 35 18 21 2 36 18 45 1 37 19 23 1 38 19 26 1 39 19 46 1 40 20 24 1 41 20 47 1 42 20 48 1 43 21 22 1 44 21 28 1 45 22 25 1 46 22 49 1 47 22 50 1 48 24 27 2 49 24 30 1 50 25 27 1 51 25 51 1 52 25 52 1 53 26 53 1 54 26 54 1 55 26 55 1 56 27 56 1 57 28 57 1 58 28 58 1 59 28 59 1 60 29 33 1 61 30 60 1 62 30 61 1 63 30 62 1 64 31 63 1 65 31 64 1 66 31 65 1 67 32 66 1 68 32 67 1 69 32 68 1 70 33 69 1 71 33 70 1 72 33 71 1 @SUBSTRUCTURE 1 noname 1