@MOLECULE 71586772 43 45 1 SMALL USER_CHARGES @ATOM 1 O1 0.9632 -0.0943 4.4652 O.3 1 noname -0.1965 2 O2 -0.1694 -4.7319 5.0126 O.3 1 noname -0.1320 3 O3 1.2972 -5.3316 2.5902 O.3 1 noname -0.2551 4 O4 2.6896 -3.2683 1.4049 O.3 1 noname -0.1369 5 O5 -0.8296 -2.8541 6.7479 O.2 1 noname -0.2913 6 O6 -1.1365 -6.7496 5.2938 O.2 1 noname -0.2506 7 O7 4.2635 -3.0024 -0.1956 O.2 1 noname -0.2507 8 C1 0.4724 -2.4348 4.8480 C.2 1 noname 0.0579 9 C2 1.0464 -1.3972 4.0875 C.2 1 noname 0.0484 10 C3 0.5636 -3.7700 4.3588 C.2 1 noname 0.0871 11 C4 1.3010 -4.0785 3.1775 C.2 1 noname 0.0765 12 C5 0.3060 0.3039 5.5862 C.2 1 noname 0.0087 13 C6 -0.2345 -2.0391 5.9947 C.2 1 noname 0.1000 14 C7 1.7005 -1.6782 2.8962 C.2 1 noname 0.0319 15 C8 1.9086 -3.0094 2.4930 C.2 1 noname 0.0659 16 C9 -0.3331 -0.6918 6.3551 C.2 1 noname 0.0729 17 C10 0.2551 1.6686 5.9362 C.2 1 noname -0.0276 18 C11 0.2981 2.6706 4.9342 C.2 1 noname -0.0336 19 C12 0.1468 2.0552 7.2944 C.2 1 noname -0.0336 20 C13 0.2184 4.0276 5.2976 C.2 1 noname -0.0527 21 C14 0.0592 3.4053 7.6521 C.2 1 noname -0.0527 22 C15 0.0987 4.3916 6.6529 C.2 1 noname -0.0527 23 C16 -0.8814 -5.8053 4.5249 C.2 1 noname 0.1591 24 C17 2.2467 -6.2815 3.0952 C.3 1 noname 0.0425 25 C18 3.7856 -2.6036 0.8888 C.2 1 noname 0.1584 26 C19 -1.5761 -5.7936 3.2233 C.3 1 noname 0.0224 27 C20 4.5512 -1.5303 1.5412 C.3 1 noname 0.0224 28 H1 2.0168 -0.8895 2.3295 H 1 noname 0.0679 29 H2 -0.8806 -0.4525 7.1762 H 1 noname 0.0691 30 H3 0.3730 2.4255 3.9390 H 1 noname 0.0629 31 H4 0.1346 1.3656 8.0523 H 1 noname 0.0629 32 H5 0.2449 4.7493 4.5731 H 1 noname 0.0622 33 H6 -0.0274 3.6542 8.6400 H 1 noname 0.0622 34 H7 0.0433 5.3760 6.9191 H 1 noname 0.0622 35 H8 2.1429 -7.2218 2.5538 H 1 noname 0.0535 36 H9 2.0622 -6.4507 4.1561 H 1 noname 0.0535 37 H10 3.2562 -5.8935 2.9594 H 1 noname 0.0535 38 H11 -2.3238 -5.0005 3.2176 H 1 noname 0.0336 39 H12 -2.0647 -6.7548 3.0637 H 1 noname 0.0336 40 H13 -0.8529 -5.6170 2.4271 H 1 noname 0.0336 41 H14 4.9709 -1.9003 2.4767 H 1 noname 0.0336 42 H15 3.8917 -0.6872 1.7473 H 1 noname 0.0336 43 H16 5.3582 -1.2080 0.8833 H 1 noname 0.0336 @BOND 1 1 9 1 2 1 12 1 3 2 10 1 4 2 23 1 5 3 11 1 6 3 24 1 7 4 15 1 8 4 25 1 9 5 13 2 10 6 23 2 11 7 25 2 12 8 9 1 13 8 10 2 14 8 13 1 15 9 14 2 16 10 11 1 17 11 15 2 18 12 16 2 19 12 17 1 20 13 16 1 21 14 15 1 22 14 28 1 23 16 29 1 24 17 18 2 25 17 19 1 26 18 20 1 27 18 30 1 28 19 21 2 29 19 31 1 30 20 22 2 31 20 32 1 32 21 22 1 33 21 33 1 34 22 34 1 35 23 26 1 36 24 35 1 37 24 36 1 38 24 37 1 39 25 27 1 40 26 38 1 41 26 39 1 42 26 40 1 43 27 41 1 44 27 42 1 45 27 43 1 @SUBSTRUCTURE 1 noname 1