@MOLECULE 102423004 45 47 1 SMALL USER_CHARGES @ATOM 1 O1 3.2999 5.2577 0.7655 O.3 1 noname -0.3897 2 O2 1.9275 4.8016 3.2747 O.3 1 noname -0.3876 3 O3 -0.7484 3.3870 -0.4583 O.3 1 noname -0.2744 4 O4 -0.1211 -2.7341 0.0962 O.3 1 noname -0.2376 5 O5 -2.4684 -2.6801 0.4956 O.3 1 noname -0.2433 6 O6 3.4859 1.1040 -0.4082 O.2 1 noname -0.2738 7 N1 1.5795 -0.2074 -0.3049 N.3 1 noname -0.1167 8 C1 2.4603 4.1179 1.0150 C.3 1 noname 0.0865 9 C2 1.2905 4.4739 2.0360 C.3 1 noname 0.0854 10 C3 2.1386 3.5680 -0.4129 C.3 1 noname 0.0087 11 C4 1.4766 2.2340 -0.4671 C.2 1 noname 0.0903 12 C5 0.1903 -0.2587 -0.1874 C.2 1 noname 0.0429 13 C6 0.0597 2.2207 -0.4787 C.2 1 noname 0.0085 14 C7 -0.5771 0.9661 -0.2637 C.2 1 noname -0.0055 15 C8 2.2256 1.0165 -0.3937 C.2 1 noname 0.1130 16 C9 0.4097 5.6718 1.6317 C.3 1 noname -0.0338 17 C10 0.3562 3.3153 2.4607 C.3 1 noname -0.0338 18 C11 -0.5629 -1.4587 0.0448 C.2 1 noname 0.0597 19 C12 -1.9854 0.9166 -0.0241 C.2 1 noname -0.0281 20 C13 -1.9348 -1.4647 0.2632 C.2 1 noname 0.0429 21 C14 2.3923 -1.4169 -0.2381 C.3 1 noname -0.0002 22 C15 -2.6706 -0.2782 0.2469 C.2 1 noname -0.0125 23 C16 -1.3156 -3.5127 0.3075 C.3 1 noname 0.1588 24 C17 -0.7057 4.3828 -1.5109 C.3 1 noname 0.0423 25 H1 3.1474 3.4110 1.4969 H 1 noname 0.0633 26 H2 1.5345 4.2956 -0.9549 H 1 noname 0.0346 27 H3 3.1203 3.4431 -0.8698 H 1 noname 0.0346 28 H4 -0.2019 2.9622 1.5937 H 1 noname 0.0260 29 H5 -0.3397 3.6699 3.2210 H 1 noname 0.0260 30 H6 -0.0909 5.4527 0.6886 H 1 noname 0.0260 31 H7 -0.3363 5.8518 2.4058 H 1 noname 0.0260 32 H8 1.0332 6.5582 1.5148 H 1 noname 0.0260 33 H9 0.9523 2.4980 2.8667 H 1 noname 0.0260 34 H10 -2.5416 1.7653 -0.0396 H 1 noname 0.0631 35 H11 3.7014 5.5583 1.6074 H 1 noname 0.2105 36 H12 2.5249 5.5671 3.1424 H 1 noname 0.2109 37 H13 2.9484 -1.5329 -1.1684 H 1 noname 0.0403 38 H14 1.7453 -2.2818 -0.0914 H 1 noname 0.0403 39 H15 3.0905 -1.3399 0.5954 H 1 noname 0.0403 40 H16 -3.6825 -0.2824 0.4305 H 1 noname 0.0651 41 H17 -1.4773 -4.1693 -0.5475 H 1 noname 0.0892 42 H18 -1.1876 -4.1832 1.1572 H 1 noname 0.0892 43 H19 -1.4082 5.1840 -1.2819 H 1 noname 0.0535 44 H20 -0.9785 3.9206 -2.4597 H 1 noname 0.0535 45 H21 0.3018 4.7924 -1.5828 H 1 noname 0.0535 @BOND 1 8 1 1 2 1 35 1 3 2 9 1 4 2 36 1 5 3 13 1 6 3 24 1 7 4 18 1 8 4 23 1 9 5 20 1 10 5 23 1 11 6 15 2 12 7 12 1 13 7 15 1 14 7 21 1 15 8 9 1 16 8 10 1 17 8 25 1 18 9 16 1 19 9 17 1 20 10 11 1 21 10 26 1 22 10 27 1 23 11 13 2 24 11 15 1 25 12 14 2 26 12 18 1 27 13 14 1 28 14 19 1 29 16 30 1 30 16 31 1 31 16 32 1 32 17 28 1 33 17 29 1 34 17 33 1 35 18 20 2 36 19 22 2 37 19 34 1 38 20 22 1 39 21 37 1 40 21 38 1 41 21 39 1 42 22 40 1 43 23 41 1 44 23 42 1 45 24 43 1 46 24 44 1 47 24 45 1 @SUBSTRUCTURE 1 noname 1