@MOLECULE 91864462 70 73 1 SMALL USER_CHARGES @ATOM 1 O1 1.4933 0.8495 -0.1393 O.3 1 noname -0.2027 2 O2 -2.0273 1.7704 -4.6932 O.3 1 noname -0.2434 3 O3 -0.6436 3.7053 -4.4789 O.3 1 noname -0.2360 4 O4 0.5172 4.5402 -2.0259 O.3 1 noname -0.2613 5 O5 -1.3583 5.4753 -0.0458 O.3 1 noname -0.2615 6 O6 1.1809 5.0290 3.9370 O.3 1 noname -0.2651 7 O7 -0.4016 6.6638 2.2957 O.3 1 noname -0.2568 8 O8 3.1368 0.8050 -1.5726 O.2 1 noname -0.2593 9 C1 -0.3147 0.0200 1.4671 C.3 1 noname -0.0100 10 C2 -1.8113 0.5082 1.4664 C.3 1 noname -0.0348 11 C3 0.7884 1.0817 1.0929 C.3 1 noname 0.0962 12 C4 -2.3865 0.8885 0.0705 C.3 1 noname 0.0133 13 C5 0.4949 2.5300 1.2951 C.2 1 noname -0.0222 14 C6 -1.6609 1.6614 -0.9984 C.2 1 noname -0.0321 15 C7 0.0072 -0.7376 2.8057 C.3 1 noname -0.0594 16 C8 -0.2935 3.3022 0.3756 C.2 1 noname -0.0021 17 C9 -0.7873 2.7993 -0.8646 C.2 1 noname -0.0154 18 C10 -2.2328 1.5526 2.5378 C.3 1 noname -0.0618 19 C11 -2.0231 1.2571 -2.3089 C.2 1 noname -0.0297 20 C12 0.9972 3.1128 2.4906 C.2 1 noname -0.0176 21 C13 -0.3770 3.4986 -2.0381 C.2 1 noname 0.0503 22 C14 -0.5742 4.6930 0.7648 C.2 1 noname 0.0496 23 C15 -1.6582 1.9989 -3.4264 C.2 1 noname 0.0390 24 C16 -0.8658 3.1145 -3.2927 C.2 1 noname 0.0490 25 C17 0.6698 4.4952 2.7828 C.2 1 noname 0.0373 26 C18 -0.1341 5.3563 1.9647 C.2 1 noname 0.0541 27 C19 2.8466 1.0095 -0.3686 C.2 1 noname 0.0976 28 C20 -1.4231 2.8851 -5.3684 C.3 1 noname 0.1588 29 C21 3.8202 1.5113 0.5431 C.2 1 noname 0.0538 30 C22 1.8521 4.0323 -2.1783 C.3 1 noname 0.0424 31 C23 -2.7372 5.3793 0.3460 C.3 1 noname 0.0424 32 C24 2.5352 5.4970 3.8029 C.3 1 noname 0.0424 33 C25 0.5239 7.5225 1.6332 C.3 1 noname 0.0425 34 C26 4.4966 2.7057 0.0319 C.3 1 noname -0.0341 35 C27 4.2071 1.0731 1.7777 C.2 1 noname -0.0269 36 C28 3.8013 -0.0795 2.5474 C.3 1 noname -0.0462 37 H1 -0.2364 -0.7725 0.7155 H 1 noname 0.0333 38 H2 -2.3955 -0.3769 1.7674 H 1 noname 0.0307 39 H3 1.5433 0.8633 1.8074 H 1 noname 0.0664 40 H4 -3.3527 1.3876 0.2001 H 1 noname 0.0319 41 H5 -2.6315 -0.0970 -0.3322 H 1 noname 0.0319 42 H6 1.0360 -1.0982 2.8161 H 1 noname 0.0234 43 H7 -0.1217 -0.0902 3.6721 H 1 noname 0.0234 44 H8 -0.6288 -1.6145 2.9253 H 1 noname 0.0234 45 H9 -3.2904 1.7914 2.4451 H 1 noname 0.0233 46 H10 -2.0630 1.1877 3.5463 H 1 noname 0.0233 47 H11 -1.7207 2.4872 2.4286 H 1 noname 0.0233 48 H12 -2.5969 0.4291 -2.4752 H 1 noname 0.0654 49 H13 1.5647 2.5861 3.1698 H 1 noname 0.0655 50 H14 -2.2065 3.4931 -5.8277 H 1 noname 0.0892 51 H15 -0.7718 2.4999 -6.1532 H 1 noname 0.0892 52 H16 2.5536 4.8622 -2.1819 H 1 noname 0.0535 53 H17 2.0993 3.3948 -1.3363 H 1 noname 0.0535 54 H18 1.9756 3.4704 -3.1103 H 1 noname 0.0535 55 H19 -3.3368 6.0319 -0.2880 H 1 noname 0.0535 56 H20 -2.8840 5.6922 1.3848 H 1 noname 0.0535 57 H21 -3.0933 4.3550 0.2191 H 1 noname 0.0535 58 H22 2.8893 5.9196 4.7492 H 1 noname 0.0535 59 H23 2.6501 6.3022 3.1129 H 1 noname 0.0535 60 H24 3.2149 4.7184 3.4304 H 1 noname 0.0535 61 H25 0.2912 8.5412 1.9355 H 1 noname 0.0535 62 H26 0.5278 7.4018 0.5373 H 1 noname 0.0535 63 H27 1.5449 7.3820 1.9195 H 1 noname 0.0535 64 H28 4.3265 3.5393 0.7133 H 1 noname 0.0281 65 H29 4.1002 2.9544 -0.9525 H 1 noname 0.0281 66 H30 5.5665 2.5122 -0.0455 H 1 noname 0.0281 67 H31 4.9000 1.5596 2.3121 H 1 noname 0.0577 68 H32 3.3682 0.2487 3.4922 H 1 noname 0.0273 69 H33 3.0602 -0.6486 1.9862 H 1 noname 0.0273 70 H34 4.6693 -0.7086 2.7446 H 1 noname 0.0273 @BOND 1 11 1 1 2 1 27 1 3 2 23 1 4 2 28 1 5 3 24 1 6 3 28 1 7 4 21 1 8 4 30 1 9 5 22 1 10 5 31 1 11 6 25 1 12 6 32 1 13 7 26 1 14 7 33 1 15 8 27 2 16 9 10 1 17 9 11 1 18 9 15 1 19 9 37 1 20 10 12 1 21 10 18 1 22 10 38 1 23 11 13 1 24 11 39 1 25 12 14 1 26 12 40 1 27 12 41 1 28 13 16 1 29 13 20 2 30 14 17 1 31 14 19 2 32 15 42 1 33 15 43 1 34 15 44 1 35 16 17 1 36 16 22 2 37 17 21 2 38 18 45 1 39 18 46 1 40 18 47 1 41 19 23 1 42 19 48 1 43 20 25 1 44 20 49 1 45 21 24 1 46 22 26 1 47 23 24 2 48 25 26 2 49 27 29 1 50 28 50 1 51 28 51 1 52 29 34 1 53 29 35 2 54 30 52 1 55 30 53 1 56 30 54 1 57 31 55 1 58 31 56 1 59 31 57 1 60 32 58 1 61 32 59 1 62 32 60 1 63 33 61 1 64 33 62 1 65 33 63 1 66 34 64 1 67 34 65 1 68 34 66 1 69 35 36 1 70 35 67 1 71 36 68 1 72 36 69 1 73 36 70 1 @SUBSTRUCTURE 1 noname 1