@MOLECULE 71587598 43 43 1 SMALL USER_CHARGES @ATOM 1 O1 0.4997 0.8260 -0.0052 O.3 1 noname -0.3649 2 O2 3.2924 -1.6543 0.2980 O.3 1 noname -0.3873 3 C1 1.8069 0.2208 -0.2584 C.3 1 noname 0.0873 4 C2 1.9200 -1.3166 0.0911 C.3 1 noname 0.0885 5 C3 2.1350 0.6220 -1.7130 C.3 1 noname -0.0208 6 C4 -0.2398 0.8969 -1.2395 C.3 1 noname 0.0839 7 C5 0.7563 0.6939 -2.3848 C.3 1 noname -0.0179 8 C6 1.2026 -1.6856 1.3994 C.3 1 noname -0.0184 9 C7 1.4061 -2.3191 -0.9741 C.3 1 noname -0.0335 10 C8 -0.8922 2.2835 -1.4131 C.3 1 noname -0.0321 11 C9 -1.2893 -0.0821 -1.3837 C.2 1 noname -0.0742 12 C10 1.8060 -0.8850 2.5552 C.3 1 noname -0.0320 13 C11 1.1385 -1.2283 3.7724 C.2 1 noname -0.0838 14 C12 -1.7085 -0.9235 -0.4421 C.2 1 noname -0.0863 15 C13 1.5000 -0.6508 4.9147 C.2 1 noname -0.0822 16 C14 0.8326 -0.9941 6.1319 C.3 1 noname -0.0442 17 C15 2.5561 0.3133 4.9257 C.3 1 noname -0.0442 18 H1 2.5583 0.7204 0.3654 H 1 noname 0.0633 19 H2 2.5957 1.6098 -1.7223 H 1 noname 0.0295 20 H3 2.8162 -0.0717 -2.2057 H 1 noname 0.0295 21 H4 0.7221 1.5545 -3.0529 H 1 noname 0.0300 22 H5 0.5482 -0.2580 -2.8733 H 1 noname 0.0300 23 H6 0.1417 -1.4519 1.3104 H 1 noname 0.0300 24 H7 1.3250 -2.7513 1.5928 H 1 noname 0.0300 25 H8 0.3553 -2.1194 -1.1840 H 1 noname 0.0260 26 H9 1.5146 -3.3363 -0.5979 H 1 noname 0.0260 27 H10 1.9873 -2.2063 -1.8894 H 1 noname 0.0260 28 H11 -1.4443 2.3102 -2.3526 H 1 noname 0.0263 29 H12 -1.5757 2.4697 -0.5847 H 1 noname 0.0263 30 H13 -0.1179 3.0505 -1.4248 H 1 noname 0.0263 31 H14 -1.7390 -0.1325 -2.2642 H 1 noname 0.0599 32 H15 1.6836 0.1807 2.3618 H 1 noname 0.0311 33 H16 2.8669 -1.1186 2.6442 H 1 noname 0.0311 34 H17 3.8019 -1.4649 -0.5175 H 1 noname 0.2109 35 H18 0.4074 -1.8957 3.7648 H 1 noname 0.0575 36 H19 -1.2897 -0.9113 0.4548 H 1 noname 0.0535 37 H20 -2.4393 -1.5619 -0.6385 H 1 noname 0.0535 38 H21 -0.0202 -0.3312 6.2781 H 1 noname 0.0276 39 H22 0.4855 -2.0259 6.0774 H 1 noname 0.0276 40 H23 1.5237 -0.8869 6.9679 H 1 noname 0.0276 41 H24 2.1749 1.2655 5.2946 H 1 noname 0.0276 42 H25 2.9401 0.4431 3.9138 H 1 noname 0.0276 43 H26 3.3582 -0.0339 5.5769 H 1 noname 0.0276 @BOND 1 1 3 1 2 1 6 1 3 2 4 1 4 2 34 1 5 3 4 1 6 3 5 1 7 3 18 1 8 4 8 1 9 4 9 1 10 5 7 1 11 5 19 1 12 5 20 1 13 6 7 1 14 6 10 1 15 6 11 1 16 7 21 1 17 7 22 1 18 8 12 1 19 8 23 1 20 8 24 1 21 9 25 1 22 9 26 1 23 9 27 1 24 10 28 1 25 10 29 1 26 10 30 1 27 11 14 2 28 11 31 1 29 12 13 1 30 12 32 1 31 12 33 1 32 13 15 2 33 13 35 1 34 14 36 1 35 14 37 1 36 15 16 1 37 15 17 1 38 16 38 1 39 16 39 1 40 16 40 1 41 17 41 1 42 17 42 1 43 17 43 1 @SUBSTRUCTURE 1 noname 1