@MOLECULE DB03338 45 45 1 SMALL USER_CHARGES @ATOM 1 O1 0.2734 0.3592 -0.0935 O.3 1 noname -0.3413 2 C1 1.6571 0.2992 -0.5681 C.3 1 noname 0.1863 3 C2 -0.3492 1.6447 0.2289 C.3 1 noname 0.1124 4 O2 2.2596 -0.9058 -0.1194 O.3 1 noname -0.3497 5 C3 2.5667 1.5054 -0.1923 C.3 1 noname 0.1333 6 C4 0.2834 2.9030 -0.4352 C.3 1 noname 0.1112 7 C5 -0.3793 1.8302 1.7473 C.3 1 noname 0.0722 8 C6 1.5356 -2.0156 -0.6297 C.3 1 noname 0.0500 9 O3 3.7427 1.4773 -0.9875 O.3 1 noname -0.3849 10 C7 1.8429 2.8750 -0.3822 C.3 1 noname 0.1134 11 O4 -0.1427 2.9895 -1.7870 O.3 1 noname -0.3874 12 O5 -1.1300 0.7793 2.3377 O.3 1 noname -0.3934 13 C8 2.1848 -3.3140 -0.1462 C.3 1 noname -0.0295 14 O6 2.2996 3.7920 0.6012 O.3 1 noname -0.3873 15 C9 1.4047 -4.5098 -0.6961 C.3 1 noname -0.0511 16 C10 2.0538 -5.8081 -0.2126 C.3 1 noname -0.0532 17 C11 1.2737 -7.0040 -0.7625 C.3 1 noname -0.0535 18 C12 1.9229 -8.3023 -0.2790 C.3 1 noname -0.0561 19 C13 1.1428 -9.4981 -0.8289 C.3 1 noname -0.0654 20 H1 1.5502 0.2482 -1.6517 H 1 noname 0.0951 21 H2 -1.3421 1.5164 -0.2022 H 1 noname 0.0657 22 H3 2.9122 1.4031 0.8364 H 1 noname 0.0682 23 H4 -0.0939 3.8069 0.0429 H 1 noname 0.0657 24 H5 0.6367 1.7081 2.1226 H 1 noname 0.0591 25 H6 -0.9349 2.7423 1.9651 H 1 noname 0.0591 26 H7 0.5442 -1.9467 -0.1821 H 1 noname 0.0567 27 H8 1.6495 -1.9640 -1.7125 H 1 noname 0.0567 28 H9 4.5145 1.4588 -0.4169 H 1 noname 0.2108 29 H10 2.1718 3.2435 -1.3539 H 1 noname 0.0658 30 H11 -0.2553 2.1056 -2.1442 H 1 noname 0.2106 31 H12 -1.0805 0.8487 3.2939 H 1 noname 0.2101 32 H13 3.1783 -3.3543 -0.5926 H 1 noname 0.0290 33 H14 2.0730 -3.3370 0.9378 H 1 noname 0.0290 34 H15 2.1231 3.4376 1.4758 H 1 noname 0.2106 35 H16 0.4111 -4.4695 -0.2497 H 1 noname 0.0267 36 H17 1.5164 -4.4868 -1.7801 H 1 noname 0.0267 37 H18 3.0474 -5.8484 -0.6590 H 1 noname 0.0266 38 H19 1.9420 -5.8311 0.8714 H 1 noname 0.0266 39 H20 0.2801 -6.9637 -0.3161 H 1 noname 0.0266 40 H21 1.3855 -6.9810 -1.8465 H 1 noname 0.0266 41 H22 2.9164 -8.3426 -0.7254 H 1 noname 0.0264 42 H23 1.8111 -8.3253 0.8050 H 1 noname 0.0264 43 H24 0.7557 -10.0914 -0.0005 H 1 noname 0.0230 44 H25 0.3130 -9.1411 -1.4390 H 1 noname 0.0230 45 H26 1.8038 -10.1137 -1.4390 H 1 noname 0.0230 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 1 6 3 7 1 7 4 8 1 8 5 9 1 9 5 10 1 10 6 11 1 11 6 10 1 12 7 12 1 13 8 13 1 14 10 14 1 15 13 15 1 16 15 16 1 17 16 17 1 18 17 18 1 19 18 19 1 20 2 20 1 21 3 21 1 22 5 22 1 23 6 23 1 24 7 24 1 25 7 25 1 26 8 26 1 27 8 27 1 28 9 28 1 29 10 29 1 30 11 30 1 31 12 31 1 32 13 32 1 33 13 33 1 34 14 34 1 35 15 35 1 36 15 36 1 37 16 37 1 38 16 38 1 39 17 39 1 40 17 40 1 41 18 41 1 42 18 42 1 43 19 43 1 44 19 44 1 45 19 45 1 @SUBSTRUCTURE 1 noname 1