@MOLECULE DB02990 63 62 1 SMALL USER_CHARGES @ATOM 1 S1 5.0584 -4.6918 -0.0000 S.3 1 noname -0.0304 2 C1 5.2407 -2.9715 0.0000 C.2 1 noname 0.1282 3 C2 6.6827 -5.4674 -0.0000 C.3 1 noname 0.0139 4 O1 6.3831 -2.4641 -0.0000 O.2 1 noname -0.2832 5 C3 4.0603 -2.1123 0.0000 C.3 1 noname 0.0166 6 C4 6.5214 -6.9889 -0.0000 C.3 1 noname 0.0122 7 C5 4.4969 -0.6459 0.0000 C.3 1 noname -0.0455 8 N1 7.7939 -7.5964 -0.0000 N.3 1 noname -0.0809 9 C6 3.2599 0.2545 0.0000 C.3 1 noname -0.0528 10 C7 7.8985 -8.9323 -0.0000 C.2 1 noname 0.0358 11 C8 3.6965 1.7209 0.0000 C.3 1 noname -0.0533 12 O2 9.0265 -9.4709 -0.0000 O.2 1 noname -0.2980 13 C9 6.6949 -9.7588 -0.0000 C.3 1 noname 0.0095 14 C10 2.4595 2.6213 0.0000 C.3 1 noname -0.0533 15 C11 2.8961 4.0877 0.0000 C.3 1 noname -0.0533 16 C12 1.6591 4.9881 0.0000 C.3 1 noname -0.0533 17 C13 2.0957 6.4545 0.0000 C.3 1 noname -0.0533 18 C14 0.8587 7.3549 0.0000 C.3 1 noname -0.0533 19 C15 1.2953 8.8213 0.0000 C.3 1 noname -0.0533 20 C16 0.0583 9.7217 0.0000 C.3 1 noname -0.0533 21 C17 0.4949 11.1881 0.0000 C.3 1 noname -0.0533 22 C18 -0.7421 12.0885 0.0000 C.3 1 noname -0.0535 23 C19 -0.3056 13.5549 0.0000 C.3 1 noname -0.0561 24 C20 -1.5425 14.4553 0.0000 C.3 1 noname -0.0654 25 H1 7.1856 -5.2573 -0.9440 H 1 noname 0.0398 26 H2 7.1856 -5.2573 0.9440 H 1 noname 0.0398 27 H3 3.5501 -2.3038 -0.9440 H 1 noname 0.0355 28 H4 3.5501 -2.3038 0.9440 H 1 noname 0.0355 29 H5 6.0619 -7.2818 0.9440 H 1 noname 0.0441 30 H6 6.0619 -7.2818 -0.9440 H 1 noname 0.0441 31 H7 5.0132 -0.4713 0.9440 H 1 noname 0.0271 32 H8 5.0132 -0.4713 -0.9440 H 1 noname 0.0271 33 H9 8.6508 -7.0619 -0.0000 H 1 noname 0.1309 34 H10 2.7436 0.0799 -0.9440 H 1 noname 0.0267 35 H11 2.7436 0.0799 0.9440 H 1 noname 0.0267 36 H12 4.2128 1.8955 0.9440 H 1 noname 0.0266 37 H13 4.2128 1.8955 -0.9440 H 1 noname 0.0266 38 H14 6.3954 -9.9645 1.0277 H 1 noname 0.0324 39 H15 5.8916 -9.2308 -0.5138 H 1 noname 0.0324 40 H16 6.8992 -10.6981 -0.5138 H 1 noname 0.0324 41 H17 1.9432 2.4467 -0.9440 H 1 noname 0.0266 42 H18 1.9432 2.4467 0.9440 H 1 noname 0.0266 43 H19 3.4124 4.2623 0.9440 H 1 noname 0.0266 44 H20 3.4124 4.2623 -0.9440 H 1 noname 0.0266 45 H21 1.1428 4.8135 -0.9440 H 1 noname 0.0266 46 H22 1.1428 4.8135 0.9440 H 1 noname 0.0266 47 H23 2.6120 6.6291 0.9440 H 1 noname 0.0266 48 H24 2.6120 6.6291 -0.9440 H 1 noname 0.0266 49 H25 0.3424 7.1803 -0.9440 H 1 noname 0.0266 50 H26 0.3424 7.1803 0.9440 H 1 noname 0.0266 51 H27 1.8115 8.9959 0.9440 H 1 noname 0.0266 52 H28 1.8115 8.9959 -0.9440 H 1 noname 0.0266 53 H29 -0.4580 9.5471 -0.9440 H 1 noname 0.0266 54 H30 -0.4580 9.5471 0.9440 H 1 noname 0.0266 55 H31 1.0111 11.3627 0.9440 H 1 noname 0.0266 56 H32 1.0111 11.3627 -0.9440 H 1 noname 0.0266 57 H33 -1.2584 11.9139 -0.9440 H 1 noname 0.0266 58 H34 -1.2584 11.9139 0.9440 H 1 noname 0.0266 59 H35 0.2107 13.7295 0.9440 H 1 noname 0.0264 60 H36 0.2107 13.7295 -0.9440 H 1 noname 0.0264 61 H37 -1.8363 14.6692 1.0277 H 1 noname 0.0230 62 H38 -1.3125 15.3887 -0.5138 H 1 noname 0.0230 63 H39 -2.3601 13.9496 -0.5138 H 1 noname 0.0230 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 1 6 5 7 1 7 6 8 1 8 7 9 1 9 8 10 1 10 9 11 1 11 10 12 2 12 10 13 1 13 11 14 1 14 14 15 1 15 15 16 1 16 16 17 1 17 17 18 1 18 18 19 1 19 19 20 1 20 20 21 1 21 21 22 1 22 22 23 1 23 23 24 1 24 3 25 1 25 3 26 1 26 5 27 1 27 5 28 1 28 6 29 1 29 6 30 1 30 7 31 1 31 7 32 1 32 8 33 1 33 9 34 1 34 9 35 1 35 11 36 1 36 11 37 1 37 13 38 1 38 13 39 1 39 13 40 1 40 14 41 1 41 14 42 1 42 15 43 1 43 15 44 1 44 16 45 1 45 16 46 1 46 17 47 1 47 17 48 1 48 18 49 1 49 18 50 1 50 19 51 1 51 19 52 1 52 20 53 1 53 20 54 1 54 21 55 1 55 21 56 1 56 22 57 1 57 22 58 1 58 23 59 1 59 23 60 1 60 24 61 1 61 24 62 1 62 24 63 1 @SUBSTRUCTURE 1 noname 1