@MOLECULE 91618034 59 59 1 SMALL USER_CHARGES @ATOM 1 O1 3.0987 0.3734 0.9812 O.3 1 noname -0.3919 2 O2 -1.1202 -0.5942 -0.9126 O.2 1 noname -0.2972 3 O3 -1.6351 -0.9448 5.4422 O.3 1 noname -0.3889 4 O4 -1.5345 8.7286 -5.0842 O.3 1 noname -0.2189 5 O5 0.2777 8.3999 -3.7878 O.2 1 noname -0.2559 6 C1 -0.1375 0.9015 0.8440 C.3 1 noname 0.0265 7 C2 0.8452 0.2783 1.8366 C.3 1 noname 0.0130 8 C3 1.9104 -0.4040 0.9701 C.3 1 noname 0.0679 9 C4 1.3464 -0.4568 -0.4578 C.3 1 noname 0.0331 10 C5 0.4319 2.2230 0.3241 C.3 1 noname -0.0428 11 C6 -0.1433 -0.1308 -0.2853 C.2 1 noname 0.1371 12 C7 -0.5512 2.8464 -0.6688 C.3 1 noname -0.0526 13 C8 0.1686 -0.7058 2.6231 C.2 1 noname -0.0726 14 C9 0.0182 4.1679 -1.1887 C.3 1 noname -0.0532 15 C10 0.1073 -0.5735 3.9451 C.2 1 noname -0.0667 16 C11 -0.9648 4.7913 -2.1816 C.3 1 noname -0.0528 17 C12 -0.5693 -1.5576 4.7316 C.3 1 noname 0.0722 18 C13 -1.1279 -2.6475 3.8146 C.3 1 noname -0.0233 19 C14 -0.3954 6.1129 -2.7015 C.3 1 noname -0.0439 20 C15 -1.8519 -3.7004 4.6561 C.3 1 noname -0.0505 21 C16 -1.3784 6.7363 -3.6944 C.3 1 noname 0.0335 22 C17 -2.4105 -4.7903 3.7390 C.3 1 noname -0.0534 23 C18 -3.1345 -5.8433 4.5805 C.3 1 noname -0.0561 24 C19 -0.8351 7.9973 -4.1905 C.2 1 noname 0.1348 25 C20 -3.6931 -6.9331 3.6635 C.3 1 noname -0.0654 26 H1 -1.1357 1.0547 1.2543 H 1 noname 0.0389 27 H2 1.2640 1.0385 2.4960 H 1 noname 0.0380 28 H3 2.1013 -1.3977 1.3752 H 1 noname 0.0611 29 H4 1.4539 -1.4666 -0.8538 H 1 noname 0.0373 30 H5 1.8305 0.3347 -1.0299 H 1 noname 0.0373 31 H6 0.5864 2.9058 1.1596 H 1 noname 0.0274 32 H7 1.3833 2.0376 -0.1744 H 1 noname 0.0274 33 H8 -1.5026 3.0318 -0.1703 H 1 noname 0.0267 34 H9 -0.7057 2.1637 -1.5043 H 1 noname 0.0267 35 H10 -0.2542 -1.4857 2.1836 H 1 noname 0.0577 36 H11 0.1728 4.8507 -0.3532 H 1 noname 0.0266 37 H12 0.9697 3.9825 -1.6872 H 1 noname 0.0266 38 H13 3.7795 -0.0627 0.4273 H 1 noname 0.2104 39 H14 0.5302 0.2063 4.3846 H 1 noname 0.0599 40 H15 -1.9162 4.9767 -1.6831 H 1 noname 0.0267 41 H16 -1.1194 4.1086 -3.0171 H 1 noname 0.0267 42 H17 0.1310 -2.0017 5.4390 H 1 noname 0.0645 43 H18 -1.8283 -2.2034 3.1072 H 1 noname 0.0296 44 H19 -0.3098 -3.1179 3.2691 H 1 noname 0.0296 45 H20 -0.2408 6.7956 -1.8660 H 1 noname 0.0272 46 H21 0.5560 5.9275 -3.2000 H 1 noname 0.0272 47 H22 -2.6700 -3.2300 5.2015 H 1 noname 0.0267 48 H23 -1.1515 -4.1446 5.3634 H 1 noname 0.0267 49 H24 -3.1109 -4.3462 3.0316 H 1 noname 0.0266 50 H25 -1.5924 -5.2608 3.1936 H 1 noname 0.0266 51 H26 -2.3299 6.9217 -3.1959 H 1 noname 0.0372 52 H27 -1.5330 6.0535 -4.5299 H 1 noname 0.0372 53 H28 -1.2772 -0.2467 6.0296 H 1 noname 0.2108 54 H29 -3.9526 -5.3728 5.1260 H 1 noname 0.0264 55 H30 -2.4341 -6.2874 5.2879 H 1 noname 0.0264 56 H31 -4.2089 -7.6833 4.2630 H 1 noname 0.0230 57 H32 -4.3934 -6.4890 2.9561 H 1 noname 0.0230 58 H33 -2.8750 -7.4036 3.1180 H 1 noname 0.0230 59 H34 -1.4426 9.7042 -5.0980 H 1 noname 0.2213 @BOND 1 8 1 1 2 1 38 1 3 2 11 2 4 17 3 1 5 3 53 1 6 4 24 1 7 4 59 1 8 5 24 2 9 6 7 1 10 6 10 1 11 6 11 1 12 6 26 1 13 7 8 1 14 7 13 1 15 7 27 1 16 8 9 1 17 8 28 1 18 9 11 1 19 9 29 1 20 9 30 1 21 10 12 1 22 10 31 1 23 10 32 1 24 12 14 1 25 12 33 1 26 12 34 1 27 13 15 2 28 13 35 1 29 14 16 1 30 14 36 1 31 14 37 1 32 15 17 1 33 15 39 1 34 16 19 1 35 16 40 1 36 16 41 1 37 17 18 1 38 17 42 1 39 18 20 1 40 18 43 1 41 18 44 1 42 19 21 1 43 19 45 1 44 19 46 1 45 20 22 1 46 20 47 1 47 20 48 1 48 21 24 1 49 21 51 1 50 21 52 1 51 22 23 1 52 22 49 1 53 22 50 1 54 23 25 1 55 23 54 1 56 23 55 1 57 25 56 1 58 25 57 1 59 25 58 1 @SUBSTRUCTURE 1 noname 1