@MOLECULE 91827224 47 48 1 SMALL USER_CHARGES @ATOM 1 O1 0.0084 0.6793 -2.7956 O.3 1 noname -0.2579 2 O2 2.2237 2.2294 -2.5112 O.3 1 noname -0.2578 3 O3 3.6806 2.1771 -0.1464 O.3 1 noname -0.2636 4 O4 -0.7908 0.3765 2.0020 O.3 1 noname -0.2720 5 O5 -1.0849 -1.5152 -1.8884 O.2 1 noname -0.2917 6 O6 -4.5128 -3.4289 1.2262 O.3 1 noname -0.2876 7 C1 0.4551 -0.4028 -0.6244 C.2 1 noname -0.0026 8 C2 1.3885 -0.5298 0.4739 C.2 1 noname -0.0110 9 C3 -1.6319 -1.3437 0.3939 C.2 1 noname 0.0097 10 C4 -0.7760 -1.1105 -0.7345 C.2 1 noname 0.0783 11 C5 0.7355 0.5517 -1.6430 C.2 1 noname 0.0680 12 C6 -2.6817 -2.2952 0.2373 C.2 1 noname 0.0181 13 C7 1.8425 1.4132 -1.4836 C.2 1 noname 0.0486 14 C8 2.4021 0.4117 0.6950 C.2 1 noname -0.0288 15 C9 2.6117 1.3782 -0.2954 C.2 1 noname 0.0470 16 C10 -1.4792 -0.7591 1.7201 C.2 1 noname 0.0220 17 C11 1.5399 -1.6615 1.3993 C.3 1 noname 0.0085 18 C12 -3.4127 -2.6680 1.3859 C.2 1 noname -0.0113 19 C13 -2.0841 -1.2621 2.8954 C.2 1 noname -0.0210 20 C14 -2.9914 -2.8662 -1.0703 C.3 1 noname 0.0199 21 C15 -3.0668 -2.2523 2.6947 C.2 1 noname -0.0079 22 C16 -1.0477 1.6058 -2.5889 C.3 1 noname 0.0425 23 C17 3.1684 1.5530 -3.3275 C.3 1 noname 0.0425 24 C18 3.2756 3.4053 0.4402 C.3 1 noname 0.0424 25 C19 -1.6628 1.4936 1.9105 C.3 1 noname 0.0423 26 H1 2.9656 0.3935 1.5450 H 1 noname 0.0654 27 H2 1.3599 -1.3231 2.4196 H 1 noname 0.0280 28 H3 0.8210 -2.4396 1.1424 H 1 noname 0.0280 29 H4 2.5510 -2.0613 1.3220 H 1 noname 0.0280 30 H5 -1.8267 -0.9307 3.8251 H 1 noname 0.0651 31 H6 -4.0208 -2.6267 -1.3368 H 1 noname 0.0281 32 H7 -2.8682 -3.9486 -1.0324 H 1 noname 0.0281 33 H8 -2.3162 -2.4496 -1.8178 H 1 noname 0.0281 34 H9 -3.5326 -2.6729 3.4987 H 1 noname 0.0651 35 H10 -1.6267 1.7075 -3.5068 H 1 noname 0.0535 36 H11 -1.6950 1.2464 -1.7890 H 1 noname 0.0535 37 H12 -0.6321 2.5748 -2.3123 H 1 noname 0.0535 38 H13 -4.9156 -3.6087 2.1013 H 1 noname 0.2182 39 H14 3.4724 2.2040 -4.1472 H 1 noname 0.0535 40 H15 2.7167 0.6469 -3.7315 H 1 noname 0.0535 41 H16 4.0412 1.2887 -2.7305 H 1 noname 0.0535 42 H17 4.1433 4.0538 0.5611 H 1 noname 0.0535 43 H18 2.5448 3.8926 -0.2053 H 1 noname 0.0535 44 H19 2.8277 3.2121 1.4149 H 1 noname 0.0535 45 H20 -1.1101 2.4054 2.1369 H 1 noname 0.0535 46 H21 -2.4788 1.3768 2.6236 H 1 noname 0.0535 47 H22 -2.0687 1.5559 0.9008 H 1 noname 0.0535 @BOND 1 1 11 1 2 1 22 1 3 2 13 1 4 2 23 1 5 3 15 1 6 3 24 1 7 4 16 1 8 4 25 1 9 5 10 2 10 6 18 1 11 6 38 1 12 7 8 1 13 7 10 1 14 7 11 2 15 8 14 2 16 8 17 1 17 9 10 1 18 9 12 1 19 9 16 2 20 11 13 1 21 12 18 2 22 12 20 1 23 13 15 2 24 14 15 1 25 14 26 1 26 16 19 1 27 17 27 1 28 17 28 1 29 17 29 1 30 18 21 1 31 19 21 2 32 19 30 1 33 20 31 1 34 20 32 1 35 20 33 1 36 21 34 1 37 22 35 1 38 22 36 1 39 22 37 1 40 23 39 1 41 23 40 1 42 23 41 1 43 24 42 1 44 24 43 1 45 24 44 1 46 25 45 1 47 25 46 1 48 25 47 1 @SUBSTRUCTURE 1 noname 1