@MOLECULE 119026033 51 53 1 SMALL USER_CHARGES @ATOM 1 O1 -0.8328 3.9711 -0.1415 O.2 1 noname -0.2937 2 O2 1.9460 8.6682 3.6451 O.3 1 noname -0.2671 3 O3 -0.3316 9.8803 2.4974 O.3 1 noname -0.2673 4 N1 1.2213 0.0613 0.0100 N.3 1 noname -0.0325 5 C1 1.5056 1.3759 0.3137 C.2 1 noname -0.0565 6 C2 -0.1279 -0.0477 -0.0720 C.2 1 noname -0.0844 7 C3 0.3000 2.1061 0.4225 C.2 1 noname -0.0075 8 C4 -0.7295 1.1877 0.1605 C.2 1 noname -0.0189 9 C5 2.1441 -1.0229 -0.2294 C.3 1 noname -0.0549 10 C6 2.4567 -1.7279 1.0921 C.3 1 noname -0.0399 11 C7 0.0448 3.4984 0.6174 C.2 1 noname 0.1048 12 C8 2.8689 1.9817 0.4314 C.3 1 noname 0.0160 13 C9 -0.9658 -1.1665 -0.3588 C.2 1 noname -0.0441 14 C10 -2.1406 1.3495 0.0779 C.2 1 noname -0.0349 15 C11 0.7596 4.3366 1.6287 C.3 1 noname 0.0362 16 C12 -2.3690 -1.0108 -0.4231 C.2 1 noname -0.0510 17 C13 -2.9610 0.2509 -0.2245 C.2 1 noname -0.0532 18 C14 3.4346 -2.8768 0.8384 C.3 1 noname -0.0639 19 C15 0.4721 5.8110 1.8028 C.2 1 noname -0.0539 20 C16 1.3561 6.5861 2.6060 C.2 1 noname -0.0161 21 C17 -0.6475 6.4853 1.2287 C.2 1 noname -0.0572 22 C18 1.1124 7.9590 2.8567 C.2 1 noname 0.0267 23 C19 -0.8930 7.8578 1.4592 C.2 1 noname -0.0207 24 C20 -0.0167 8.5801 2.2833 C.2 1 noname 0.0252 25 C21 2.9736 9.2431 2.8513 C.3 1 noname 0.0424 26 C22 -1.1753 9.9818 3.6350 C.3 1 noname 0.0424 27 H1 1.6968 -1.7342 -0.9237 H 1 noname 0.0472 28 H2 3.0656 -0.6280 -0.6573 H 1 noname 0.0472 29 H3 1.5352 -2.1228 1.5199 H 1 noname 0.0280 30 H4 2.9040 -1.0166 1.7863 H 1 noname 0.0280 31 H5 3.3959 1.8773 -0.5170 H 1 noname 0.0293 32 H6 2.7766 3.0386 0.6813 H 1 noname 0.0293 33 H7 3.4273 1.4703 1.2155 H 1 noname 0.0293 34 H8 -0.5635 -2.0869 -0.5150 H 1 noname 0.0642 35 H9 -2.5893 2.2506 0.2218 H 1 noname 0.0629 36 H10 0.7253 3.8426 2.5997 H 1 noname 0.0400 37 H11 1.8303 4.2237 1.4583 H 1 noname 0.0400 38 H12 -2.9696 -1.8248 -0.6038 H 1 noname 0.0623 39 H13 -3.9794 0.3610 -0.2950 H 1 noname 0.0622 40 H14 3.6572 -3.3790 1.7798 H 1 noname 0.0231 41 H15 2.9873 -3.5881 0.1441 H 1 noname 0.0231 42 H16 4.3560 -2.4819 0.4105 H 1 noname 0.0231 43 H17 2.1818 6.1416 3.0094 H 1 noname 0.0654 44 H18 -1.3372 6.0200 0.6358 H 1 noname 0.0626 45 H19 -1.6970 8.3176 1.0319 H 1 noname 0.0651 46 H20 3.6472 9.8162 3.4884 H 1 noname 0.0535 47 H21 2.5304 9.9025 2.1051 H 1 noname 0.0535 48 H22 3.5320 8.4518 2.3511 H 1 noname 0.0535 49 H23 -1.4287 11.0279 3.8072 H 1 noname 0.0535 50 H24 -2.0876 9.4106 3.4629 H 1 noname 0.0535 51 H25 -0.6574 9.5849 4.5081 H 1 noname 0.0535 @BOND 1 1 11 2 2 2 22 1 3 2 25 1 4 3 24 1 5 3 26 1 6 4 5 1 7 4 6 1 8 4 9 1 9 5 7 2 10 5 12 1 11 6 8 1 12 6 13 2 13 7 8 1 14 7 11 1 15 8 14 2 16 9 10 1 17 9 27 1 18 9 28 1 19 10 18 1 20 10 29 1 21 10 30 1 22 11 15 1 23 12 31 1 24 12 32 1 25 12 33 1 26 13 16 1 27 13 34 1 28 14 17 1 29 14 35 1 30 15 19 1 31 15 36 1 32 15 37 1 33 16 17 2 34 16 38 1 35 17 39 1 36 18 40 1 37 18 41 1 38 18 42 1 39 19 20 2 40 19 21 1 41 20 22 1 42 20 43 1 43 21 23 2 44 21 44 1 45 22 24 2 46 23 24 1 47 23 45 1 48 25 46 1 49 25 47 1 50 25 48 1 51 26 49 1 52 26 50 1 53 26 51 1 @SUBSTRUCTURE 1 noname 1