@MOLECULE 90479551 62 65 1 SMALL USER_CHARGES @ATOM 1 O1 -1.4516 0.8836 1.3798 O.3 1 noname -0.3864 2 O2 -0.1596 -2.6637 -2.1729 O.3 1 noname -0.3926 3 O3 -2.4179 -1.2267 2.7727 O.3 1 noname -0.3876 4 O4 4.9469 -5.6946 -2.0946 O.3 1 noname -0.3930 5 O5 -2.6394 0.1978 5.1910 O.3 1 noname -0.3934 6 C1 0.3274 -0.8381 1.1249 C.3 1 noname 0.0045 7 C2 1.3877 0.1904 0.5421 C.3 1 noname -0.0297 8 C3 2.5289 -0.5626 -0.2459 C.3 1 noname -0.0321 9 C4 1.9443 -1.4667 -1.4276 C.3 1 noname -0.0064 10 C5 2.8848 -2.7600 -1.6000 C.3 1 noname -0.0240 11 C6 -0.5041 0.0969 2.0911 C.3 1 noname 0.0986 12 C7 0.3586 -1.5564 -1.4368 C.3 1 noname 0.0584 13 C8 -0.4196 -1.4948 -0.0766 C.3 1 noname -0.0182 14 C9 4.3880 -2.2136 -1.7853 C.3 1 noname -0.0331 15 C10 1.7777 1.0460 1.7721 C.3 1 noname -0.0467 16 C11 3.8775 0.0690 -0.7190 C.3 1 noname -0.0495 17 C12 0.5311 1.0760 2.6807 C.3 1 noname -0.0206 18 C13 4.9198 -1.0951 -0.8106 C.3 1 noname -0.0495 19 C14 2.5625 -3.6870 -2.8237 C.3 1 noname -0.0448 20 C15 0.8572 -2.1323 1.8577 C.3 1 noname -0.0564 21 C16 5.4680 -3.3254 -1.8883 C.3 1 noname -0.0236 22 C17 2.6710 -3.7716 -0.4242 C.3 1 noname -0.0590 23 C18 -1.3347 -0.4576 3.2742 C.3 1 noname 0.1063 24 C19 3.7833 -4.2320 -3.6426 C.3 1 noname -0.0264 25 C20 5.0865 -4.4972 -2.8450 C.3 1 noname 0.0544 26 C21 -1.8776 0.7063 4.1059 C.3 1 noname 0.0720 27 H1 0.8866 0.8974 -0.1404 H 1 noname 0.0312 28 H2 2.8824 -1.1942 0.5663 H 1 noname 0.0309 29 H3 2.1255 -0.9351 -2.3774 H 1 noname 0.0337 30 H4 0.0014 -0.6706 -1.9887 H 1 noname 0.0603 31 H5 -1.3759 -0.9940 -0.2275 H 1 noname 0.0300 32 H6 -0.6384 -2.5142 0.2414 H 1 noname 0.0300 33 H7 4.4175 -1.7419 -2.7652 H 1 noname 0.0309 34 H8 2.0163 2.0593 1.4490 H 1 noname 0.0271 35 H9 2.5893 0.5491 2.3038 H 1 noname 0.0271 36 H10 3.7437 0.5152 -1.7045 H 1 noname 0.0270 37 H11 4.2487 0.8082 -0.0092 H 1 noname 0.0270 38 H12 0.1138 2.0828 2.6918 H 1 noname 0.0297 39 H13 0.8361 0.7862 3.6863 H 1 noname 0.0297 40 H14 5.0766 -1.5212 0.1804 H 1 noname 0.0270 41 H15 5.8872 -0.7293 -1.1547 H 1 noname 0.0270 42 H16 1.9442 -4.5219 -2.4942 H 1 noname 0.0273 43 H17 1.9709 -3.1150 -3.5386 H 1 noname 0.0273 44 H18 0.0110 -2.7300 2.1966 H 1 noname 0.0237 45 H19 1.4634 -1.8415 2.7157 H 1 noname 0.0237 46 H20 1.4629 -2.7187 1.1669 H 1 noname 0.0237 47 H21 5.6779 -3.7213 -0.8946 H 1 noname 0.0296 48 H22 6.3724 -2.8388 -2.2536 H 1 noname 0.0296 49 H23 3.3193 -4.6362 -0.5663 H 1 noname 0.0236 50 H24 1.6306 -4.0962 -0.4088 H 1 noname 0.0236 51 H25 2.9143 -3.2865 0.5211 H 1 noname 0.0236 52 H26 -0.7013 -1.0867 3.8995 H 1 noname 0.0655 53 H27 3.4902 -5.1389 -4.1716 H 1 noname 0.0293 54 H28 4.0338 -3.4390 -4.3473 H 1 noname 0.0293 55 H29 5.9085 -4.6995 -3.5317 H 1 noname 0.0600 56 H30 -0.9843 1.4500 0.7308 H 1 noname 0.2109 57 H31 -1.1388 -2.6527 -2.1334 H 1 noname 0.2104 58 H32 -2.5110 1.3354 3.4805 H 1 noname 0.0591 59 H33 -1.0461 1.2966 4.4908 H 1 noname 0.0591 60 H34 -2.9437 -1.5776 3.5215 H 1 noname 0.2106 61 H35 5.7943 -5.9006 -1.6475 H 1 noname 0.2104 62 H36 -2.9871 0.9432 5.7237 H 1 noname 0.2101 @BOND 1 11 1 1 2 1 56 1 3 12 2 1 4 2 57 1 5 23 3 1 6 3 60 1 7 25 4 1 8 4 61 1 9 5 26 1 10 5 62 1 11 6 7 1 12 6 11 1 13 6 13 1 14 6 20 1 15 7 8 1 16 7 15 1 17 7 27 1 18 8 9 1 19 8 16 1 20 8 28 1 21 9 10 1 22 9 12 1 23 9 29 1 24 10 14 1 25 10 19 1 26 10 22 1 27 11 17 1 28 11 23 1 29 12 13 1 30 12 30 1 31 13 31 1 32 13 32 1 33 14 18 1 34 14 21 1 35 14 33 1 36 15 17 1 37 15 34 1 38 15 35 1 39 16 18 1 40 16 36 1 41 16 37 1 42 17 38 1 43 17 39 1 44 18 40 1 45 18 41 1 46 19 24 1 47 19 42 1 48 19 43 1 49 20 44 1 50 20 45 1 51 20 46 1 52 21 25 1 53 21 47 1 54 21 48 1 55 22 49 1 56 22 50 1 57 22 51 1 58 23 26 1 59 23 52 1 60 24 25 1 61 24 53 1 62 24 54 1 63 25 55 1 64 26 58 1 65 26 59 1 @SUBSTRUCTURE 1 noname 1