@MOLECULE 119025835 54 53 1 SMALL USER_CHARGES @ATOM 1 O1 -4.8878 -8.3090 5.7728 O.3 1 noname -0.2189 2 O2 -5.5902 -8.3605 3.6469 O.2 1 noname -0.2559 3 C1 2.1388 -3.0354 -3.4750 C.3 1 noname -0.0533 4 C2 1.4735 -1.9584 -2.6388 C.3 1 noname -0.0530 5 C3 3.5648 -3.2747 -2.9534 C.3 1 noname -0.0533 6 C4 0.0544 -1.7168 -3.1827 C.3 1 noname -0.0498 7 C5 -3.3021 -2.8686 1.0425 C.3 1 noname -0.0530 8 C6 -3.9934 -4.2041 1.2500 C.3 1 noname -0.0533 9 C7 -3.5503 -2.4027 -0.4026 C.3 1 noname -0.0498 10 C8 4.2383 -4.3588 -3.8061 C.3 1 noname -0.0535 11 C9 -3.7527 -4.6476 2.6981 C.3 1 noname -0.0528 12 C10 -0.5712 -0.5867 -2.3673 C.3 1 noname -0.0350 13 C11 -2.9010 -1.0299 -0.5706 C.3 1 noname -0.0350 14 C12 -4.4438 -5.9738 2.9166 C.3 1 noname -0.0439 15 C13 5.6687 -4.6117 -3.2996 C.3 1 noname -0.0561 16 C14 -1.9572 -0.3908 -2.7616 C.2 1 noname -0.0885 17 C15 -3.0058 -0.5902 -1.9530 C.2 1 noname -0.0885 18 C16 -4.2363 -6.5027 4.3370 C.3 1 noname 0.0335 19 C17 6.3680 -5.6902 -4.1320 C.3 1 noname -0.0654 20 C18 -4.9303 -7.7718 4.5406 C.2 1 noname 0.1348 21 H1 1.5541 -3.9615 -3.4077 H 1 noname 0.0266 22 H2 2.1709 -2.7061 -4.5202 H 1 noname 0.0266 23 H3 1.4252 -2.2816 -1.5884 H 1 noname 0.0267 24 H4 2.0386 -1.0216 -2.6900 H 1 noname 0.0267 25 H5 3.5092 -3.5921 -1.9049 H 1 noname 0.0266 26 H6 4.1256 -2.3344 -3.0168 H 1 noname 0.0266 27 H7 -0.5466 -2.6328 -3.0793 H 1 noname 0.0270 28 H8 0.0824 -1.3953 -4.2286 H 1 noname 0.0270 29 H9 -3.6956 -2.1126 1.7313 H 1 noname 0.0267 30 H10 -2.2216 -2.9752 1.2231 H 1 noname 0.0267 31 H11 -5.0664 -4.0788 1.0549 H 1 noname 0.0266 32 H12 -3.5772 -4.9373 0.5454 H 1 noname 0.0266 33 H13 -4.6206 -2.2897 -0.6020 H 1 noname 0.0270 34 H14 -3.1027 -3.1189 -1.1082 H 1 noname 0.0270 35 H15 3.6433 -5.2780 -3.7361 H 1 noname 0.0266 36 H16 4.2602 -4.0189 -4.8492 H 1 noname 0.0266 37 H17 -4.1724 -3.9073 3.3830 H 1 noname 0.0267 38 H18 -2.6809 -4.7690 2.8722 H 1 noname 0.0267 39 H19 -0.4049 -0.8878 -1.3386 H 1 noname 0.0309 40 H20 -0.0479 0.3771 -2.4471 H 1 noname 0.0309 41 H21 -3.3196 -0.2451 0.0759 H 1 noname 0.0309 42 H22 -1.8956 -1.1714 -0.1890 H 1 noname 0.0309 43 H23 -5.5106 -5.8641 2.7220 H 1 noname 0.0272 44 H24 -4.0552 -6.7201 2.2236 H 1 noname 0.0272 45 H25 5.6347 -4.9236 -2.2557 H 1 noname 0.0264 46 H26 6.2387 -3.6857 -3.3753 H 1 noname 0.0264 47 H27 -2.1372 -0.0933 -3.7064 H 1 noname 0.0572 48 H28 -3.9279 -0.4338 -2.3256 H 1 noname 0.0572 49 H29 -4.6028 -5.7690 5.0550 H 1 noname 0.0372 50 H30 -3.1810 -6.6315 4.5774 H 1 noname 0.0372 51 H31 7.3769 -5.8467 -3.7500 H 1 noname 0.0230 52 H32 5.8059 -6.6217 -4.0658 H 1 noname 0.0230 53 H33 6.4192 -5.3698 -5.1726 H 1 noname 0.0230 54 H34 -5.5655 -8.9683 6.0276 H 1 noname 0.2213 @BOND 1 1 20 1 2 1 54 1 3 2 20 2 4 3 4 1 5 3 5 1 6 3 21 1 7 3 22 1 8 4 6 1 9 4 23 1 10 4 24 1 11 5 10 1 12 5 25 1 13 5 26 1 14 6 12 1 15 6 27 1 16 6 28 1 17 7 8 1 18 7 9 1 19 7 29 1 20 7 30 1 21 8 11 1 22 8 31 1 23 8 32 1 24 9 13 1 25 9 33 1 26 9 34 1 27 10 15 1 28 10 35 1 29 10 36 1 30 11 14 1 31 11 37 1 32 11 38 1 33 12 16 1 34 12 39 1 35 12 40 1 36 13 17 1 37 13 41 1 38 13 42 1 39 14 18 1 40 14 43 1 41 14 44 1 42 15 19 1 43 15 45 1 44 15 46 1 45 16 17 2 46 16 47 1 47 17 48 1 48 18 20 1 49 18 49 1 50 18 50 1 51 19 51 1 52 19 52 1 53 19 53 1 @SUBSTRUCTURE 1 noname 1