@MOLECULE 118984345 59 62 1 SMALL USER_CHARGES @ATOM 1 O1 0.5893 -3.5641 -1.0154 O.3 1 noname 0.0000 2 O2 -0.6991 0.0686 -3.0379 O.3 1 noname 0.0000 3 O3 -0.4951 1.9883 -4.0315 O.2 1 noname 0.0000 4 O4 -2.4676 -0.4271 -5.3768 O.3 1 noname 0.0000 5 N1 1.6596 -0.5710 -0.0329 N.3 1 noname 0.0000 6 C1 0.3529 -1.2325 -0.2712 C.3 1 noname 0.0000 7 C2 2.2068 -0.3788 -1.3881 C.3 1 noname 0.0000 8 C3 0.6086 -2.2181 -1.4588 C.3 1 noname 0.0000 9 C4 1.9768 -1.7709 -2.0158 C.3 1 noname 0.0000 10 C5 -0.6469 -0.1047 -0.5967 C.3 1 noname 0.0000 11 C6 1.4267 0.8017 -2.0256 C.3 1 noname 0.0000 12 C7 -0.1281 0.6489 -1.8350 C.3 1 noname 0.0000 13 C8 2.5309 -1.4707 0.7213 C.3 1 noname 0.0000 14 C9 1.5414 0.6769 0.7196 C.3 1 noname 0.0000 15 C10 -0.6781 -3.8568 -0.4459 C.3 1 noname 0.0000 16 C11 -0.8508 0.8161 -4.1859 C.2 1 noname 0.0000 17 C12 -1.3013 0.3672 -5.5355 C.3 1 noname 0.0000 18 C13 -1.5225 1.4140 -6.6139 C.2 1 noname 0.0000 19 C14 -0.3689 -0.7039 -5.9768 C.2 1 noname 0.0000 20 C15 -0.7697 -2.0721 -6.1145 C.2 1 noname 0.0000 21 C16 -1.9969 0.9602 -7.8827 C.2 1 noname 0.0000 22 C17 0.9719 -0.3568 -6.3049 C.2 1 noname 0.0000 23 C18 -1.2590 2.8277 -6.5014 C.2 1 noname 0.0000 24 C19 0.1540 -3.0546 -6.5734 C.2 1 noname 0.0000 25 C20 -2.1685 1.8515 -8.9743 C.2 1 noname 0.0000 26 C21 1.8892 -1.3317 -6.7617 C.2 1 noname 0.0000 27 C22 -1.4317 3.7013 -7.6041 C.2 1 noname 0.0000 28 C23 1.4934 -2.6921 -6.8959 C.2 1 noname 0.0000 29 C24 -1.8873 3.2270 -8.8453 C.2 1 noname 0.0000 30 H1 -0.0132 -1.6955 0.6349 H 1 noname 0.0000 31 H2 3.2702 -0.1246 -1.3724 H 1 noname 0.0000 32 H3 -0.1151 -2.1743 -2.2769 H 1 noname 0.0000 33 H4 1.9140 -1.6748 -3.0997 H 1 noname 0.0000 34 H5 2.7499 -2.4561 -1.6681 H 1 noname 0.0000 35 H6 -1.6230 -0.5368 -0.8170 H 1 noname 0.0000 36 H7 -0.7153 0.5488 0.2729 H 1 noname 0.0000 37 H8 1.6586 0.8582 -3.0892 H 1 noname 0.0000 38 H9 1.7309 1.7053 -1.4972 H 1 noname 0.0000 39 H10 -0.5334 1.6453 -1.6829 H 1 noname 0.0000 40 H11 2.5311 1.1113 0.8606 H 1 noname 0.0000 41 H12 0.9131 1.3759 0.1675 H 1 noname 0.0000 42 H13 3.4908 -0.9848 0.8964 H 1 noname 0.0000 43 H14 1.0918 0.4738 1.6916 H 1 noname 0.0000 44 H15 2.0654 -1.7105 1.6773 H 1 noname 0.0000 45 H16 2.6861 -2.3876 0.1527 H 1 noname 0.0000 46 H17 -0.6929 -4.8919 -0.1049 H 1 noname 0.0000 47 H18 -1.4558 -3.7100 -1.1953 H 1 noname 0.0000 48 H19 -0.8585 -3.1931 0.3997 H 1 noname 0.0000 49 H20 -3.1699 0.1058 -4.9488 H 1 noname 0.0000 50 H21 -1.7169 -2.3889 -5.9161 H 1 noname 0.0000 51 H22 -2.2034 -0.0204 -8.0926 H 1 noname 0.0000 52 H23 1.3041 0.6001 -6.2428 H 1 noname 0.0000 53 H24 -0.9039 3.3143 -5.6821 H 1 noname 0.0000 54 H25 -0.1457 -4.0246 -6.6717 H 1 noname 0.0000 55 H26 -2.5013 1.4902 -9.8683 H 1 noname 0.0000 56 H27 2.8429 -1.0572 -6.9972 H 1 noname 0.0000 57 H28 -1.2212 4.6932 -7.4943 H 1 noname 0.0000 58 H29 2.1578 -3.3960 -7.2177 H 1 noname 0.0000 59 H30 -2.0116 3.8621 -9.6337 H 1 noname 0.0000 @BOND 1 1 8 1 2 1 15 1 3 12 2 1 4 2 16 1 5 3 16 2 6 4 17 1 7 4 49 1 8 5 6 1 9 5 7 1 10 5 13 1 11 5 14 1 12 6 8 1 13 6 10 1 14 6 30 1 15 7 9 1 16 7 11 1 17 7 31 1 18 8 9 1 19 8 32 1 20 9 33 1 21 9 34 1 22 10 12 1 23 10 35 1 24 10 36 1 25 11 12 1 26 11 37 1 27 11 38 1 28 12 39 1 29 13 42 1 30 13 44 1 31 13 45 1 32 14 40 1 33 14 41 1 34 14 43 1 35 15 46 1 36 15 47 1 37 15 48 1 38 16 17 1 39 17 18 1 40 17 19 1 41 18 21 2 42 18 23 1 43 19 20 2 44 19 22 1 45 20 24 1 46 20 50 1 47 21 25 1 48 21 51 1 49 22 26 2 50 22 52 1 51 23 27 2 52 23 53 1 53 24 28 2 54 24 54 1 55 25 29 2 56 25 55 1 57 26 28 1 58 26 56 1 59 27 29 1 60 27 57 1 61 28 58 1 62 29 59 1 @SUBSTRUCTURE 1 noname 1