@MOLECULE 72710642 76 81 1 SMALL USER_CHARGES @ATOM 1 O1 -1.8584 5.3187 -6.3011 O.3 1 noname 0.0000 2 N1 1.5191 6.3096 4.3940 N.3 1 noname 0.0000 3 C1 2.4181 6.6877 2.1320 C.3 1 noname 0.0000 4 C2 1.4491 5.7728 2.9606 C.3 1 noname 0.0000 5 C3 1.4970 7.5519 1.1980 C.3 1 noname 0.0000 6 C4 0.5121 6.4038 0.7663 C.3 1 noname 0.0000 7 C5 3.3777 7.4416 3.1032 C.3 1 noname 0.0000 8 C6 2.9685 6.8102 4.4614 C.3 1 noname 0.0000 9 C7 0.1182 5.7173 2.1018 C.3 1 noname 0.0000 10 C8 -0.4594 6.9327 -0.3673 C.3 1 noname 0.0000 11 C9 2.2791 8.1706 -0.0084 C.3 1 noname 0.0000 12 C10 0.4665 7.2658 -1.6359 C.3 1 noname 0.0000 13 C11 1.3070 5.3057 5.5038 C.3 1 noname 0.0000 14 C12 1.4174 8.4619 -1.2640 C.3 1 noname 0.0000 15 C13 3.3577 7.6359 5.7385 C.3 1 noname 0.0000 16 C14 0.8082 8.8032 1.8684 C.3 1 noname 0.0000 17 C15 -0.2192 7.1873 -3.0912 C.3 1 noname 0.0000 18 C16 0.4204 7.2918 4.7196 C.3 1 noname 0.0000 19 C17 2.0902 5.5713 6.8486 C.3 1 noname 0.0000 20 C18 -1.6057 5.9669 -0.6858 C.3 1 noname 0.0000 21 C19 4.8873 7.3588 2.7171 C.3 1 noname 0.0000 22 C20 2.7348 6.9882 7.0106 C.3 1 noname 0.0000 23 C21 -1.6650 6.7646 -2.9916 C.2 1 noname 0.0000 24 C22 0.5491 6.2393 -4.1021 C.3 1 noname 0.0000 25 C23 -2.2897 6.3244 -1.9008 C.2 1 noname 0.0000 26 C24 -0.1980 8.5585 -3.8643 C.3 1 noname 0.0000 27 C25 3.1758 4.5004 7.0476 C.3 1 noname 0.0000 28 C26 -2.4279 6.4107 -4.1863 C.3 1 noname 0.0000 29 C27 -0.2137 4.9304 -4.5415 C.3 1 noname 0.0000 30 C28 -1.7165 5.1961 -4.8935 C.3 1 noname 0.0000 31 H1 3.0064 6.0025 1.4922 H 1 noname 0.0000 32 H2 1.8539 4.7484 2.9339 H 1 noname 0.0000 33 H3 1.0647 5.5772 0.2840 H 1 noname 0.0000 34 H4 3.1715 8.5090 3.1193 H 1 noname 0.0000 35 H5 3.6187 5.9226 4.5284 H 1 noname 0.0000 36 H6 -0.1482 4.6777 1.9112 H 1 noname 0.0000 37 H7 -0.6585 6.3011 2.5959 H 1 noname 0.0000 38 H8 -0.9816 7.8228 -0.0182 H 1 noname 0.0000 39 H9 3.1065 7.5149 -0.2797 H 1 noname 0.0000 40 H10 2.7686 9.0899 0.3134 H 1 noname 0.0000 41 H11 1.1878 6.4530 -1.6946 H 1 noname 0.0000 42 H12 0.2413 5.2178 5.7153 H 1 noname 0.0000 43 H13 1.6478 4.3301 5.1574 H 1 noname 0.0000 44 H14 0.8229 9.3601 -1.0963 H 1 noname 0.0000 45 H15 2.0733 8.6934 -2.1032 H 1 noname 0.0000 46 H16 2.9930 8.6579 5.6354 H 1 noname 0.0000 47 H17 4.4458 7.6476 5.8010 H 1 noname 0.0000 48 H18 0.1983 9.3219 1.1287 H 1 noname 0.0000 49 H19 0.1764 8.4720 2.6925 H 1 noname 0.0000 50 H20 1.5740 9.4801 2.2470 H 1 noname 0.0000 51 H21 0.5302 7.6315 5.7495 H 1 noname 0.0000 52 H22 -0.5482 6.8068 4.5984 H 1 noname 0.0000 53 H23 0.4856 8.1464 4.0462 H 1 noname 0.0000 54 H24 1.3856 5.4487 7.6684 H 1 noname 0.0000 55 H25 -2.3150 5.9595 0.1418 H 1 noname 0.0000 56 H26 -1.1264 5.0039 -0.8618 H 1 noname 0.0000 57 H27 5.4798 7.9105 3.4469 H 1 noname 0.0000 58 H28 5.2030 6.3156 2.7068 H 1 noname 0.0000 59 H29 5.0337 7.7924 1.7278 H 1 noname 0.0000 60 H30 2.0057 7.6713 7.4463 H 1 noname 0.0000 61 H31 3.5060 6.9289 7.7786 H 1 noname 0.0000 62 H32 0.8351 6.8076 -4.9871 H 1 noname 0.0000 63 H33 1.5055 5.9575 -3.6617 H 1 noname 0.0000 64 H34 -3.2756 6.2386 -1.9270 H 1 noname 0.0000 65 H35 -0.6754 8.4349 -4.8364 H 1 noname 0.0000 66 H36 -0.7378 9.3093 -3.2873 H 1 noname 0.0000 67 H37 0.8338 8.8806 -4.0045 H 1 noname 0.0000 68 H38 3.7099 4.6931 7.9781 H 1 noname 0.0000 69 H39 2.7107 3.5157 7.0928 H 1 noname 0.0000 70 H40 3.8761 4.5336 6.2131 H 1 noname 0.0000 71 H41 -3.4393 6.1225 -3.8994 H 1 noname 0.0000 72 H42 -2.3724 7.2452 -4.8852 H 1 noname 0.0000 73 H43 -0.1528 4.1895 -3.7444 H 1 noname 0.0000 74 H44 0.2933 4.4675 -5.3880 H 1 noname 0.0000 75 H45 -2.2390 4.2848 -4.6027 H 1 noname 0.0000 76 H46 -2.8102 5.3209 -6.5345 H 1 noname 0.0000 @BOND 1 30 1 1 2 1 76 1 3 2 4 1 4 2 8 1 5 2 13 1 6 2 18 1 7 3 4 1 8 3 5 1 9 3 7 1 10 3 31 1 11 4 9 1 12 4 32 1 13 5 6 1 14 5 11 1 15 5 16 1 16 6 9 1 17 6 10 1 18 6 33 1 19 7 8 1 20 7 21 1 21 7 34 1 22 8 15 1 23 8 35 1 24 9 36 1 25 9 37 1 26 10 12 1 27 10 20 1 28 10 38 1 29 11 14 1 30 11 39 1 31 11 40 1 32 12 14 1 33 12 17 1 34 12 41 1 35 13 19 1 36 13 42 1 37 13 43 1 38 14 44 1 39 14 45 1 40 15 22 1 41 15 46 1 42 15 47 1 43 16 48 1 44 16 49 1 45 16 50 1 46 17 23 1 47 17 24 1 48 17 26 1 49 18 51 1 50 18 52 1 51 18 53 1 52 19 22 1 53 19 27 1 54 19 54 1 55 20 25 1 56 20 55 1 57 20 56 1 58 21 57 1 59 21 58 1 60 21 59 1 61 22 60 1 62 22 61 1 63 23 25 2 64 23 28 1 65 24 29 1 66 24 62 1 67 24 63 1 68 25 64 1 69 26 65 1 70 26 66 1 71 26 67 1 72 27 68 1 73 27 69 1 74 27 70 1 75 28 30 1 76 28 71 1 77 28 72 1 78 29 30 1 79 29 73 1 80 29 74 1 81 30 75 1 @SUBSTRUCTURE 1 noname 1