@MOLECULE 119026203 43 45 1 SMALL USER_CHARGES @ATOM 1 O1 0.9199 0.4485 0.2267 O.3 1 noname -0.2060 2 O2 5.7182 0.0464 1.8393 O.3 1 noname -0.2629 3 O3 -1.2334 -4.1038 0.7596 O.3 1 noname -0.2629 4 O4 6.9295 2.1445 0.5005 O.2 1 noname -0.2877 5 O5 -3.9077 -3.4365 0.8862 O.2 1 noname -0.2877 6 C1 0.6748 2.3949 -0.6894 C.2 1 noname 0.0105 7 C2 -0.5896 1.7899 -0.5599 C.2 1 noname 0.0105 8 C3 1.6068 1.5183 -0.1554 C.2 1 noname -0.0031 9 C4 -0.3869 0.5352 -0.0089 C.2 1 noname -0.0031 10 C5 2.9642 1.5944 -0.0193 C.2 1 noname 0.0060 11 C6 -1.2529 -0.4794 0.2584 C.2 1 noname 0.0060 12 C7 0.8299 3.7456 -1.3353 C.3 1 noname -0.0368 13 C8 -1.8579 2.3997 -1.0694 C.3 1 noname -0.0368 14 C9 3.6974 0.7176 0.8015 C.2 1 noname 0.0270 15 C10 -0.8096 -1.7925 0.4703 C.2 1 noname 0.0270 16 C11 3.6936 2.5657 -0.6916 C.2 1 noname -0.0037 17 C12 -2.6270 -0.2771 0.3112 C.2 1 noname -0.0037 18 C13 5.0289 0.9028 1.0427 C.2 1 noname 0.0365 19 C14 -1.6736 -2.8315 0.6305 C.2 1 noname 0.0365 20 C15 4.9927 2.8189 -0.4371 C.2 1 noname 0.0419 21 C16 -3.5154 -1.2608 0.5038 C.2 1 noname 0.0419 22 C17 5.6917 1.9758 0.4084 C.2 1 noname 0.0930 23 C18 -3.0526 -2.5464 0.6771 C.2 1 noname 0.0930 24 C19 5.6955 0.5138 3.1995 C.3 1 noname 0.0425 25 C20 -1.1120 -4.7486 -0.5231 C.3 1 noname 0.0425 26 H1 1.6389 4.3920 -0.9943 H 1 noname 0.0280 27 H2 -0.1151 4.2859 -1.2791 H 1 noname 0.0280 28 H3 0.9399 3.5660 -2.4048 H 1 noname 0.0280 29 H4 -2.3002 3.0217 -0.2912 H 1 noname 0.0280 30 H5 -2.5566 1.6093 -1.3436 H 1 noname 0.0280 31 H6 -1.6406 3.0122 -1.9444 H 1 noname 0.0280 32 H7 3.2555 -0.0506 1.2701 H 1 noname 0.0658 33 H8 0.1622 -2.0253 0.4469 H 1 noname 0.0658 34 H9 3.3087 3.0646 -1.4459 H 1 noname 0.0631 35 H10 -3.0354 0.6107 0.2720 H 1 noname 0.0631 36 H11 5.4755 3.5684 -0.8904 H 1 noname 0.0664 37 H12 -4.4948 -1.0533 0.5512 H 1 noname 0.0664 38 H13 6.2509 -0.1793 3.8313 H 1 noname 0.0535 39 H14 4.6637 0.5740 3.5459 H 1 noname 0.0535 40 H15 6.1546 1.5010 3.2522 H 1 noname 0.0535 41 H16 -0.7561 -5.7695 -0.3843 H 1 noname 0.0535 42 H17 -2.0849 -4.7666 -1.0142 H 1 noname 0.0535 43 H18 -0.4031 -4.1976 -1.1411 H 1 noname 0.0535 @BOND 1 1 8 1 2 1 9 1 3 2 18 1 4 2 24 1 5 3 19 1 6 3 25 1 7 4 22 2 8 5 23 2 9 6 7 2 10 6 8 1 11 6 12 1 12 7 9 1 13 7 13 1 14 8 10 2 15 9 11 2 16 10 14 1 17 10 16 1 18 11 15 1 19 11 17 1 20 12 26 1 21 12 27 1 22 12 28 1 23 13 29 1 24 13 30 1 25 13 31 1 26 14 18 2 27 14 32 1 28 15 19 2 29 15 33 1 30 16 20 2 31 16 34 1 32 17 21 2 33 17 35 1 34 18 22 1 35 19 23 1 36 20 22 1 37 20 36 1 38 21 23 1 39 21 37 1 40 24 38 1 41 24 39 1 42 24 40 1 43 25 41 1 44 25 42 1 45 25 43 1 @SUBSTRUCTURE 1 noname 1