@MOLECULE 101042987 49 53 1 SMALL USER_CHARGES @ATOM 1 O1 3.8268 1.5022 -0.4723 O.3 1 noname -0.3415 2 O2 2.7942 3.1895 0.7553 O.3 1 noname -0.2447 3 O3 1.5762 -1.3954 1.8107 O.3 1 noname -0.2726 4 O4 -0.4954 -1.6863 3.4676 O.2 1 noname -0.2897 5 O5 -1.3227 3.3530 4.1614 O.2 1 noname -0.2933 6 O6 0.1126 -2.1954 6.1151 O.3 1 noname -0.2670 7 O7 -0.0330 1.6195 9.0529 O.3 1 noname -0.2726 8 C1 4.0898 2.6689 0.3587 C.3 1 noname 0.1721 9 C2 3.2745 0.4046 0.3156 C.3 1 noname 0.0911 10 C3 5.1135 2.3510 1.5096 C.3 1 noname 0.0017 11 C4 4.4947 -0.1567 1.1124 C.3 1 noname -0.0220 12 C5 5.0513 0.9086 2.0986 C.3 1 noname -0.0454 13 C6 2.1548 0.8735 1.2106 C.2 1 noname 0.0436 14 C7 1.9681 2.2788 1.3854 C.2 1 noname 0.0514 15 C8 4.7547 3.7773 -0.4635 C.3 1 noname -0.0100 16 C9 1.4197 -0.0648 1.9767 C.2 1 noname 0.0709 17 C10 0.5138 0.4651 2.9239 C.2 1 noname 0.0385 18 C11 1.0153 2.8108 2.2993 C.2 1 noname 0.0146 19 C12 0.3039 1.8655 3.0912 C.2 1 noname 0.0415 20 C13 -0.1090 -0.5491 3.8136 C.2 1 noname 0.0918 21 C14 -0.5722 2.3544 4.2066 C.2 1 noname 0.0863 22 C15 -0.1952 0.0225 5.1953 C.2 1 noname 0.0340 23 C16 -0.3951 1.4384 5.3917 C.2 1 noname 0.0397 24 C17 -0.0118 -0.8638 6.2992 C.2 1 noname 0.0590 25 C18 -0.3505 1.9972 6.7107 C.2 1 noname 0.0084 26 C19 -0.1154 1.1162 7.8029 C.2 1 noname 0.0373 27 C20 0.0351 -0.2898 7.6034 C.2 1 noname 0.0253 28 C21 1.4833 -2.5232 5.9416 C.3 1 noname 0.0423 29 C22 1.3159 1.9590 9.3384 C.3 1 noname 0.0423 30 H1 2.9217 -0.3793 -0.3620 H 1 noname 0.0657 31 H2 4.9935 3.0773 2.3135 H 1 noname 0.0321 32 H3 6.0996 2.4362 1.0530 H 1 noname 0.0321 33 H4 4.1887 -1.0425 1.6690 H 1 noname 0.0296 34 H5 5.2578 -0.4309 0.3839 H 1 noname 0.0296 35 H6 4.4487 0.9128 3.0069 H 1 noname 0.0269 36 H7 6.0430 0.6095 2.4380 H 1 noname 0.0269 37 H8 4.9430 4.6403 0.1751 H 1 noname 0.0285 38 H9 4.0957 4.0677 -1.2818 H 1 noname 0.0285 39 H10 5.6984 3.4125 -0.8689 H 1 noname 0.0285 40 H11 0.8513 3.8141 2.3823 H 1 noname 0.0658 41 H12 1.8259 -1.5816 0.8815 H 1 noname 0.2182 42 H13 -0.4834 2.9972 6.8619 H 1 noname 0.0658 43 H14 0.1791 -0.8962 8.4109 H 1 noname 0.0678 44 H15 1.5837 -3.5984 5.7930 H 1 noname 0.0535 45 H16 1.8752 -1.9979 5.0707 H 1 noname 0.0535 46 H17 2.0431 -2.2251 6.8281 H 1 noname 0.0535 47 H18 1.3825 2.3653 10.3477 H 1 noname 0.0535 48 H19 1.6622 2.7047 8.6229 H 1 noname 0.0535 49 H20 1.9385 1.0674 9.2640 H 1 noname 0.0535 @BOND 1 1 8 1 2 1 9 1 3 2 8 1 4 2 14 1 5 3 16 1 6 3 41 1 7 4 20 2 8 5 21 2 9 6 24 1 10 6 28 1 11 7 26 1 12 7 29 1 13 8 10 1 14 8 15 1 15 9 11 1 16 9 13 1 17 9 30 1 18 10 12 1 19 10 31 1 20 10 32 1 21 11 12 1 22 11 33 1 23 11 34 1 24 12 35 1 25 12 36 1 26 13 14 2 27 13 16 1 28 14 18 1 29 15 37 1 30 15 38 1 31 15 39 1 32 16 17 2 33 17 19 1 34 17 20 1 35 18 19 2 36 18 40 1 37 19 21 1 38 20 22 1 39 21 23 1 40 22 23 2 41 22 24 1 42 23 25 1 43 24 27 2 44 25 26 2 45 25 42 1 46 26 27 1 47 27 43 1 48 28 44 1 49 28 45 1 50 28 46 1 51 29 47 1 52 29 48 1 53 29 49 1 @SUBSTRUCTURE 1 noname 1