@MOLECULE 92135893 52 57 1 SMALL USER_CHARGES @ATOM 1 O1 -0.8626 -1.0736 -1.4317 O.3 1 noname -0.2529 2 O2 3.4126 -2.7636 -2.0925 O.3 1 noname -0.3870 3 O3 -0.1019 -2.9747 -4.0385 O.2 1 noname -0.2882 4 O4 -2.3025 0.7605 0.3343 O.3 1 noname -0.2582 5 O5 -0.7473 3.1746 0.8873 O.3 1 noname -0.2741 6 N1 3.9483 -1.3794 0.5686 N.3 1 noname -0.2968 7 C1 1.4949 -1.5959 -0.9790 C.3 1 noname 0.0636 8 C2 2.8739 -1.4799 -1.7791 C.3 1 noname 0.0938 9 C3 3.8523 -0.7175 -0.7792 C.3 1 noname 0.0435 10 C4 0.2084 -1.9834 -1.7812 C.3 1 noname 0.1351 11 C5 1.6278 -2.5108 0.3072 C.3 1 noname -0.0247 12 C6 1.0358 -0.2251 -0.5733 C.2 1 noname -0.0245 13 C7 2.7374 -0.8570 -3.2070 C.3 1 noname -0.0146 14 C8 3.3770 0.7168 -0.3962 C.3 1 noname 0.0203 15 C9 3.0700 -2.5409 0.8923 C.3 1 noname -0.0003 16 C10 1.8833 0.8348 -0.2070 C.2 1 noname -0.0418 17 C11 5.3411 -1.7308 0.8409 C.3 1 noname 0.0015 18 C12 1.3371 -0.9735 -3.8926 C.3 1 noname 0.0117 19 C13 6.1978 -0.4632 0.8330 C.3 1 noname -0.0285 20 C14 0.4184 -2.0862 -3.3297 C.2 1 noname 0.1546 21 C15 -0.3119 -0.0029 -0.8114 C.2 1 noname 0.0399 22 C16 7.6553 -0.8309 1.1180 C.3 1 noname -0.0489 23 C17 6.7855 -0.2362 2.2273 C.3 1 noname -0.0489 24 C18 1.3345 2.0706 0.1149 C.2 1 noname -0.0342 25 C19 -1.0131 0.9127 -0.0354 C.2 1 noname 0.0436 26 C20 -0.1677 2.0851 0.3398 C.2 1 noname 0.0317 27 C21 -2.3613 0.0685 1.5729 C.3 1 noname 0.0425 28 H1 4.8548 -0.6036 -1.1917 H 1 noname 0.0500 29 H2 -0.1643 -2.9730 -1.4961 H 1 noname 0.0702 30 H3 0.9325 -2.1654 1.0722 H 1 noname 0.0291 31 H4 1.3741 -3.5405 0.0552 H 1 noname 0.0291 32 H5 3.0416 0.1892 -3.1775 H 1 noname 0.0301 33 H6 3.4658 -1.3853 -3.8222 H 1 noname 0.0301 34 H7 3.7036 1.4236 -1.1590 H 1 noname 0.0333 35 H8 3.8924 1.0807 0.4926 H 1 noname 0.0333 36 H9 3.0208 -2.6689 1.9737 H 1 noname 0.0431 37 H10 3.5685 -3.4069 0.4569 H 1 noname 0.0431 38 H11 5.4106 -2.2103 1.8173 H 1 noname 0.0433 39 H12 5.6996 -2.4164 0.0731 H 1 noname 0.0433 40 H13 0.8231 -0.0140 -3.8345 H 1 noname 0.0348 41 H14 1.4660 -1.1231 -4.9646 H 1 noname 0.0348 42 H15 6.2632 0.1926 -0.0351 H 1 noname 0.0316 43 H16 2.7748 -3.2588 -2.6478 H 1 noname 0.2109 44 H17 6.4543 -1.0315 2.8951 H 1 noname 0.0270 45 H18 7.3042 0.6624 2.5613 H 1 noname 0.0270 46 H19 7.7373 -1.9087 1.2589 H 1 noname 0.0270 47 H20 8.4225 -0.1859 0.6896 H 1 noname 0.0270 48 H21 1.9037 2.9132 0.1950 H 1 noname 0.0654 49 H22 -0.0622 3.8498 1.0745 H 1 noname 0.2183 50 H23 -3.4024 -0.0544 1.8714 H 1 noname 0.0535 51 H24 -1.8964 -0.9114 1.4640 H 1 noname 0.0535 52 H25 -1.8301 0.6401 2.3339 H 1 noname 0.0535 @BOND 1 1 10 1 2 1 21 1 3 8 2 1 4 2 43 1 5 3 20 2 6 4 25 1 7 4 27 1 8 5 26 1 9 5 49 1 10 6 9 1 11 6 15 1 12 6 17 1 13 7 8 1 14 7 10 1 15 7 11 1 16 7 12 1 17 8 9 1 18 8 13 1 19 9 14 1 20 9 28 1 21 10 20 1 22 10 29 1 23 11 15 1 24 11 30 1 25 11 31 1 26 12 16 1 27 12 21 2 28 13 18 1 29 13 32 1 30 13 33 1 31 14 16 1 32 14 34 1 33 14 35 1 34 15 36 1 35 15 37 1 36 16 24 2 37 17 19 1 38 17 38 1 39 17 39 1 40 18 20 1 41 18 40 1 42 18 41 1 43 19 22 1 44 19 23 1 45 19 42 1 46 21 25 1 47 22 23 1 48 22 46 1 49 22 47 1 50 23 44 1 51 23 45 1 52 24 26 1 53 24 48 1 54 25 26 2 55 27 50 1 56 27 51 1 57 27 52 1 @SUBSTRUCTURE 1 noname 1