@MOLECULE DB04221 71 70 1 SMALL USER_CHARGES @ATOM 1 N1 0.0000 -0.0000 0.0000 N.4 1 noname 0.0084 2 C1 -0.4873 1.3784 0.0000 C.3 1 noname -0.0105 3 C2 1.4620 -0.0000 0.0000 C.3 1 noname -0.0105 4 C3 -0.4873 -0.6892 -1.1937 C.3 1 noname -0.0213 5 C4 -0.4873 -0.6892 1.1937 C.3 1 noname -0.0213 6 C5 -2.0173 1.3784 0.0000 C.3 1 noname -0.0045 7 C6 1.9720 -1.4425 0.0000 C.3 1 noname -0.0045 8 C7 -2.5273 2.8209 0.0000 C.3 1 noname -0.0472 9 C8 3.5020 -1.4425 -0.0000 C.3 1 noname -0.0472 10 C9 -4.0573 2.8209 0.0000 C.3 1 noname -0.0530 11 C10 4.0120 -2.8850 0.0000 C.3 1 noname -0.0530 12 C11 -4.5673 4.2634 0.0000 C.3 1 noname -0.0533 13 C12 5.5420 -2.8850 -0.0000 C.3 1 noname -0.0533 14 C13 -6.0973 4.2634 0.0000 C.3 1 noname -0.0533 15 C14 6.0520 -4.3275 -0.0000 C.3 1 noname -0.0533 16 C15 -6.6073 5.7059 0.0000 C.3 1 noname -0.0533 17 C16 7.5820 -4.3275 -0.0000 C.3 1 noname -0.0533 18 C17 -8.1373 5.7059 0.0000 C.3 1 noname -0.0535 19 C18 8.0920 -5.7700 -0.0000 C.3 1 noname -0.0535 20 C19 -8.6473 7.1484 0.0000 C.3 1 noname -0.0561 21 C20 9.6220 -5.7700 -0.0000 C.3 1 noname -0.0561 22 C21 -10.1773 7.1484 0.0000 C.3 1 noname -0.0654 23 C22 10.1320 -7.2125 -0.0000 C.3 1 noname -0.0654 24 H1 -0.1585 1.8130 0.9440 H 1 noname 0.0940 25 H2 -0.1585 1.8130 -0.9440 H 1 noname 0.0940 26 H3 1.7622 0.4549 -0.9440 H 1 noname 0.0940 27 H4 1.7622 0.4549 0.9440 H 1 noname 0.0940 28 H5 -0.4253 -1.7668 -1.0419 H 1 noname 0.0902 29 H6 -1.5240 -0.4073 -1.3783 H 1 noname 0.0902 30 H7 0.1240 -0.4073 -2.0510 H 1 noname 0.0902 31 H8 -0.4253 -1.7668 1.0419 H 1 noname 0.0902 32 H9 0.1240 -0.4073 2.0510 H 1 noname 0.0902 33 H10 -1.5240 -0.4073 1.3783 H 1 noname 0.0902 34 H11 -2.3320 0.9334 -0.9440 H 1 noname 0.0332 35 H12 -2.3320 0.9334 0.9440 H 1 noname 0.0332 36 H13 1.6573 -1.8875 0.9440 H 1 noname 0.0332 37 H14 1.6573 -1.8875 -0.9440 H 1 noname 0.0332 38 H15 -2.2127 3.2659 0.9440 H 1 noname 0.0269 39 H16 -2.2127 3.2659 -0.9440 H 1 noname 0.0269 40 H17 3.8167 -0.9975 -0.9440 H 1 noname 0.0269 41 H18 3.8167 -0.9975 0.9440 H 1 noname 0.0269 42 H19 -4.3720 2.3759 -0.9440 H 1 noname 0.0266 43 H20 -4.3720 2.3759 0.9440 H 1 noname 0.0266 44 H21 3.6973 -3.3300 0.9440 H 1 noname 0.0266 45 H22 3.6973 -3.3300 -0.9440 H 1 noname 0.0266 46 H23 -4.2527 4.7084 0.9440 H 1 noname 0.0266 47 H24 -4.2527 4.7084 -0.9440 H 1 noname 0.0266 48 H25 5.8567 -2.4400 -0.9440 H 1 noname 0.0266 49 H26 5.8567 -2.4400 0.9440 H 1 noname 0.0266 50 H27 -6.4120 3.8184 -0.9440 H 1 noname 0.0266 51 H28 -6.4120 3.8184 0.9440 H 1 noname 0.0266 52 H29 5.7373 -4.7725 0.9440 H 1 noname 0.0266 53 H30 5.7373 -4.7725 -0.9440 H 1 noname 0.0266 54 H31 -6.2927 6.1509 0.9440 H 1 noname 0.0266 55 H32 -6.2927 6.1509 -0.9440 H 1 noname 0.0266 56 H33 7.8967 -3.8825 -0.9440 H 1 noname 0.0266 57 H34 7.8967 -3.8825 0.9440 H 1 noname 0.0266 58 H35 -8.4520 5.2609 -0.9440 H 1 noname 0.0266 59 H36 -8.4520 5.2609 0.9440 H 1 noname 0.0266 60 H37 7.7773 -6.2150 0.9440 H 1 noname 0.0266 61 H38 7.7773 -6.2150 -0.9440 H 1 noname 0.0266 62 H39 -8.3327 7.5934 0.9440 H 1 noname 0.0264 63 H40 -8.3327 7.5934 -0.9440 H 1 noname 0.0264 64 H41 9.9367 -5.3250 -0.9440 H 1 noname 0.0264 65 H42 9.9367 -5.3250 0.9440 H 1 noname 0.0264 66 H43 -10.5407 7.1484 1.0277 H 1 noname 0.0230 67 H44 -10.5407 8.0384 -0.5138 H 1 noname 0.0230 68 H45 -10.5407 6.2584 -0.5138 H 1 noname 0.0230 69 H46 10.2531 -7.5550 1.0277 H 1 noname 0.0230 70 H47 9.4140 -7.8517 -0.5138 H 1 noname 0.0230 71 H48 11.0922 -7.2584 -0.5138 H 1 noname 0.0230 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 1 5 1 5 2 6 1 6 3 7 1 7 6 8 1 8 7 9 1 9 8 10 1 10 9 11 1 11 10 12 1 12 11 13 1 13 12 14 1 14 13 15 1 15 14 16 1 16 15 17 1 17 16 18 1 18 17 19 1 19 18 20 1 20 19 21 1 21 20 22 1 22 21 23 1 23 2 24 1 24 2 25 1 25 3 26 1 26 3 27 1 27 4 28 1 28 4 29 1 29 4 30 1 30 5 31 1 31 5 32 1 32 5 33 1 33 6 34 1 34 6 35 1 35 7 36 1 36 7 37 1 37 8 38 1 38 8 39 1 39 9 40 1 40 9 41 1 41 10 42 1 42 10 43 1 43 11 44 1 44 11 45 1 45 12 46 1 46 12 47 1 47 13 48 1 48 13 49 1 49 14 50 1 50 14 51 1 51 15 52 1 52 15 53 1 53 16 54 1 54 16 55 1 55 17 56 1 56 17 57 1 57 18 58 1 58 18 59 1 59 19 60 1 60 19 61 1 61 20 62 1 62 20 63 1 63 21 64 1 64 21 65 1 65 22 66 1 66 22 67 1 67 22 68 1 68 23 69 1 69 23 70 1 70 23 71 1 @SUBSTRUCTURE 1 noname 1