@MOLECULE 91810636 62 66 1 SMALL USER_CHARGES @ATOM 1 S1 4.0269 2.2849 0.8084 S.3 1 noname -0.2341 2 O1 3.9221 -1.7237 0.3107 O.3 1 noname -0.3429 3 O2 5.9722 -0.4187 -2.1495 O.3 1 noname -0.3860 4 O3 5.8239 0.4005 1.4072 O.3 1 noname -0.3873 5 O4 7.4240 -2.4169 -0.1568 O.3 1 noname -0.3869 6 O5 3.8016 -4.3891 1.4985 O.3 1 noname -0.2098 7 O6 5.6971 -3.6054 2.4286 O.2 1 noname -0.2442 8 N1 2.8137 0.1282 -0.6185 N.3 1 noname 0.0279 9 N2 0.0053 0.3801 2.6983 N.3 1 noname -0.1084 10 N3 -2.0951 -1.0924 3.7339 N.3 1 noname -0.3037 11 N4 0.1088 -0.0877 0.5743 N.2 1 noname -0.2289 12 C1 3.9927 -0.7246 -0.7570 C.3 1 noname 0.1492 13 C2 5.3535 0.0256 -0.9511 C.3 1 noname 0.1230 14 C3 6.2703 -0.3133 0.2637 C.3 1 noname 0.1128 15 C4 6.3805 -1.8323 0.6085 C.3 1 noname 0.1185 16 C5 5.0653 -2.6308 0.3866 C.3 1 noname 0.1733 17 C6 2.8076 1.0788 0.4066 C.2 1 noname 0.0505 18 C7 1.6587 -0.2202 -1.3334 C.2 1 noname 0.0126 19 C8 1.9226 1.1577 1.5023 C.2 1 noname 0.0058 20 C9 0.6920 0.5030 1.5540 C.2 1 noname -0.0422 21 C10 0.4321 -0.6568 3.6049 C.3 1 noname 0.0174 22 C11 -1.1552 1.2019 2.9737 C.3 1 noname 0.0174 23 C12 -2.3317 0.3832 3.5857 C.3 1 noname 0.0112 24 C13 -0.7189 -1.6876 3.7057 C.3 1 noname 0.0112 25 C14 0.3785 -0.3487 -0.6831 C.2 1 noname 0.0011 26 C15 4.8718 -3.5663 1.4907 C.2 1 noname 0.1514 27 C16 2.4092 1.9297 2.5897 C.2 1 noname -0.0127 28 C17 3.6157 2.6227 2.4788 C.2 1 noname -0.0029 29 C18 1.7516 -0.6195 -2.7188 C.2 1 noname -0.0423 30 C19 -2.8156 -1.5861 4.9064 C.3 1 noname -0.0132 31 C20 -0.7514 -0.9135 -1.3450 C.2 1 noname -0.0192 32 C21 0.6404 -1.2037 -3.3750 C.2 1 noname -0.0568 33 C22 -0.5951 -1.3488 -2.6861 C.2 1 noname -0.0685 34 C23 4.3350 3.4098 3.4762 C.3 1 noname 0.0204 35 H1 3.9377 -1.3223 -1.6675 H 1 noname 0.0815 36 H2 5.1779 1.0980 -1.0364 H 1 noname 0.0671 37 H3 7.2648 0.0744 0.0428 H 1 noname 0.0657 38 H4 6.6860 -1.9181 1.6513 H 1 noname 0.0662 39 H5 5.1475 -3.1332 -0.5772 H 1 noname 0.0743 40 H6 -1.4870 1.6822 2.0532 H 1 noname 0.0448 41 H7 -0.8927 2.0014 3.6665 H 1 noname 0.0448 42 H8 0.6203 -0.2251 4.5880 H 1 noname 0.0448 43 H9 1.3211 -1.1735 3.2433 H 1 noname 0.0448 44 H10 -3.2344 0.5492 2.9977 H 1 noname 0.0443 45 H11 -2.5994 0.8486 4.5343 H 1 noname 0.0443 46 H12 -0.6461 -2.3954 2.8800 H 1 noname 0.0443 47 H13 -0.5856 -2.3367 4.5711 H 1 noname 0.0443 48 H14 6.8238 0.0507 -2.2710 H 1 noname 0.2107 49 H15 6.4002 0.1875 2.1708 H 1 noname 0.2106 50 H16 7.4931 -3.3702 0.0595 H 1 noname 0.2107 51 H17 1.8742 1.9782 3.4568 H 1 noname 0.0642 52 H18 2.6242 -0.4797 -3.2283 H 1 noname 0.0640 53 H19 -2.6439 -2.6571 5.0139 H 1 noname 0.0394 54 H20 -3.8824 -1.3998 4.7823 H 1 noname 0.0394 55 H21 -2.4577 -1.0695 5.7969 H 1 noname 0.0394 56 H22 -1.6481 -1.0021 -0.8669 H 1 noname 0.0645 57 H23 0.7264 -1.5200 -4.3409 H 1 noname 0.0623 58 H24 -1.3869 -1.7755 -3.1671 H 1 noname 0.0623 59 H25 4.4390 4.4358 3.1234 H 1 noname 0.0288 60 H26 3.7797 3.4026 4.4141 H 1 noname 0.0288 61 H27 5.3232 2.9784 3.6358 H 1 noname 0.0288 62 H28 3.4130 -4.6796 2.3500 H 1 noname 0.2214 @BOND 1 1 17 1 2 1 28 1 3 2 12 1 4 2 16 1 5 13 3 1 6 3 48 1 7 14 4 1 8 4 49 1 9 15 5 1 10 5 50 1 11 6 26 1 12 6 62 1 13 7 26 2 14 12 8 1 15 8 17 1 16 8 18 1 17 9 20 1 18 9 21 1 19 9 22 1 20 10 23 1 21 10 24 1 22 10 30 1 23 11 20 2 24 11 25 1 25 12 13 1 26 12 35 1 27 13 14 1 28 13 36 1 29 14 15 1 30 14 37 1 31 15 16 1 32 15 38 1 33 16 26 1 34 16 39 1 35 17 19 2 36 18 25 1 37 18 29 2 38 19 20 1 39 19 27 1 40 21 24 1 41 21 42 1 42 21 43 1 43 22 23 1 44 22 40 1 45 22 41 1 46 23 44 1 47 23 45 1 48 24 46 1 49 24 47 1 50 25 31 2 51 27 28 2 52 27 51 1 53 28 34 1 54 29 32 1 55 29 52 1 56 30 53 1 57 30 54 1 58 30 55 1 59 31 33 1 60 31 56 1 61 32 33 2 62 32 57 1 63 33 58 1 64 34 59 1 65 34 60 1 66 34 61 1 @SUBSTRUCTURE 1 noname 1