@MOLECULE 68491784 53 56 1 SMALL USER_CHARGES @ATOM 1 O1 3.3070 5.3652 1.6563 O.3 1 noname -0.3770 2 O2 3.3684 7.7159 0.1510 O.2 1 noname -0.2871 3 O3 3.3526 -3.2955 -2.9839 O.2 1 noname -0.3007 4 C1 2.1042 4.7407 -0.3958 C.3 1 noname 0.0111 5 C2 1.5502 3.4722 0.3829 C.3 1 noname -0.0220 6 C3 1.5684 2.2110 -0.5462 C.3 1 noname -0.0155 7 C4 3.0980 1.8039 -0.8181 C.3 1 noname -0.0253 8 C5 3.4801 4.4394 -1.0722 C.3 1 noname -0.0437 9 C6 2.1827 5.7163 0.8461 C.3 1 noname 0.1487 10 C7 3.3327 0.2824 -1.3332 C.3 1 noname -0.0035 11 C8 3.6285 3.0220 -1.7031 C.3 1 noname -0.0484 12 C9 0.3522 4.0255 1.1915 C.3 1 noname -0.0249 13 C10 0.9028 5.3952 1.6749 C.2 1 noname -0.0583 14 C11 1.2369 5.2876 -1.5966 C.3 1 noname -0.0558 15 C12 0.6642 1.1329 -0.2926 C.2 1 noname -0.0724 16 C13 1.9861 -0.4150 -1.5780 C.2 1 noname -0.0290 17 C14 3.9528 -0.7586 -0.2888 C.3 1 noname -0.0362 18 C15 4.5155 0.2822 -2.3911 C.3 1 noname -0.0552 19 C16 2.3408 7.2463 0.6860 C.2 1 noname 0.1567 20 C17 0.8607 -0.0431 -0.8973 C.2 1 noname -0.0582 21 C18 3.8269 -2.2903 -0.7113 C.3 1 noname 0.0110 22 C19 1.8494 -1.7020 -1.9764 C.2 1 noname 0.0292 23 C20 0.3751 6.1588 2.6275 C.2 1 noname -0.0759 24 C21 3.0292 -2.5336 -2.0472 C.2 1 noname 0.0958 25 C22 1.2899 8.1423 1.1597 C.3 1 noname -0.0023 26 H1 2.2018 3.1290 1.2017 H 1 noname 0.0319 27 H2 1.0740 2.4940 -1.4771 H 1 noname 0.0352 28 H3 3.6596 1.8800 0.1214 H 1 noname 0.0318 29 H4 3.6870 5.1970 -1.8281 H 1 noname 0.0273 30 H5 4.2155 4.4798 -0.2687 H 1 noname 0.0273 31 H6 3.1383 3.0044 -2.6765 H 1 noname 0.0270 32 H7 4.6828 2.8600 -1.9270 H 1 noname 0.0270 33 H8 -0.4929 4.1891 0.5228 H 1 noname 0.0317 34 H9 -0.0042 3.3870 1.9999 H 1 noname 0.0317 35 H10 1.7313 6.1534 -2.0370 H 1 noname 0.0237 36 H11 0.2523 5.5786 -1.2307 H 1 noname 0.0237 37 H12 1.1285 4.5083 -2.3509 H 1 noname 0.0237 38 H13 -0.0999 1.2560 0.3247 H 1 noname 0.0579 39 H14 3.4914 -0.6119 0.6877 H 1 noname 0.0280 40 H15 5.0023 -0.5171 -0.1207 H 1 noname 0.0280 41 H16 4.6849 -0.7342 -2.7465 H 1 noname 0.0239 42 H17 4.2502 0.9220 -3.2328 H 1 noname 0.0239 43 H18 5.4237 0.6588 -1.9206 H 1 noname 0.0239 44 H19 0.1251 -0.7039 -0.8476 H 1 noname 0.0622 45 H20 3.3563 5.9695 2.4262 H 1 noname 0.2119 46 H21 3.3611 -2.8531 0.0977 H 1 noname 0.0350 47 H22 4.7960 -2.7890 -0.7002 H 1 noname 0.0350 48 H23 0.9598 -2.0656 -2.2142 H 1 noname 0.0662 49 H24 -0.4447 5.8662 3.0990 H 1 noname 0.0538 50 H25 0.8022 7.0198 2.8650 H 1 noname 0.0538 51 H26 0.9075 8.7277 0.3236 H 1 noname 0.0311 52 H27 0.4800 7.5554 1.5929 H 1 noname 0.0311 53 H28 1.6978 8.8127 1.9162 H 1 noname 0.0311 @BOND 1 9 1 1 2 1 45 1 3 2 19 2 4 3 24 2 5 4 5 1 6 4 8 1 7 4 9 1 8 4 14 1 9 5 6 1 10 5 12 1 11 5 26 1 12 6 7 1 13 6 15 1 14 6 27 1 15 7 10 1 16 7 11 1 17 7 28 1 18 8 11 1 19 8 29 1 20 8 30 1 21 9 13 1 22 9 19 1 23 10 16 1 24 10 17 1 25 10 18 1 26 11 31 1 27 11 32 1 28 12 13 1 29 12 33 1 30 12 34 1 31 13 23 2 32 14 35 1 33 14 36 1 34 14 37 1 35 15 20 2 36 15 38 1 37 16 20 1 38 16 22 2 39 17 21 1 40 17 39 1 41 17 40 1 42 18 41 1 43 18 42 1 44 18 43 1 45 19 25 1 46 20 44 1 47 21 24 1 48 21 46 1 49 21 47 1 50 22 24 1 51 22 48 1 52 23 49 1 53 23 50 1 54 25 51 1 55 25 52 1 56 25 53 1 @SUBSTRUCTURE 1 noname 1