@MOLECULE 119025814 113 112 1 SMALL USER_CHARGES @ATOM 1 N1 1.4620 0.0000 0.0000 N.3 1 noname 0.0000 2 C1 0.0000 0.0000 0.0000 C.3 1 noname 0.0000 3 C2 1.9493 -1.3784 0.0000 C.3 1 noname 0.0000 4 C3 -0.5100 1.4425 0.0000 C.3 1 noname 0.0000 5 C4 3.4793 -1.3784 0.0000 C.3 1 noname 0.0000 6 C5 1.9493 0.6892 -1.1937 C.3 1 noname 0.0000 7 C6 1.9493 0.6892 1.1937 C.3 1 noname 0.0000 8 C7 -2.0400 1.4425 0.0000 C.3 1 noname 0.0000 9 C8 3.9893 -2.8209 0.0000 C.3 1 noname 0.0000 10 C9 -2.5500 2.8850 0.0000 C.3 1 noname 0.0000 11 C10 5.5193 -2.8209 0.0000 C.3 1 noname 0.0000 12 C11 -4.0800 2.8850 0.0000 C.3 1 noname 0.0000 13 C12 6.0293 -4.2634 0.0000 C.3 1 noname 0.0000 14 C13 -4.5900 4.3275 0.0000 C.3 1 noname 0.0000 15 C14 7.5593 -4.2634 0.0000 C.3 1 noname 0.0000 16 C15 -6.1200 4.3275 0.0000 C.3 1 noname 0.0000 17 C16 8.0693 -5.7059 0.0000 C.3 1 noname 0.0000 18 C17 -6.6300 5.7700 0.0000 C.3 1 noname 0.0000 19 C18 9.5993 -5.7059 0.0000 C.3 1 noname 0.0000 20 C19 -8.1600 5.7700 0.0000 C.3 1 noname 0.0000 21 C20 10.1093 -7.1484 0.0000 C.3 1 noname 0.0000 22 C21 -8.6700 7.2125 0.0000 C.3 1 noname 0.0000 23 C22 11.6393 -7.1484 0.0000 C.3 1 noname 0.0000 24 C23 -10.2000 7.2125 0.0000 C.3 1 noname 0.0000 25 C24 -10.7100 8.6550 0.0000 C.3 1 noname 0.0000 26 C25 12.1493 -8.5909 0.0000 C.3 1 noname 0.0000 27 C26 -12.2400 8.6550 0.0000 C.3 1 noname 0.0000 28 C27 13.6793 -8.5909 0.0000 C.3 1 noname 0.0000 29 C28 -12.7500 10.0975 0.0000 C.3 1 noname 0.0000 30 C29 14.1893 -10.0334 0.0000 C.3 1 noname 0.0000 31 C30 -14.2800 10.0975 0.0000 C.3 1 noname 0.0000 32 C31 15.7193 -10.0334 0.0000 C.3 1 noname 0.0000 33 C32 -14.7900 11.5400 0.0000 C.3 1 noname 0.0000 34 C33 16.2293 -11.4759 0.0000 C.3 1 noname 0.0000 35 C34 -16.3200 11.5400 0.0000 C.3 1 noname 0.0000 36 C35 17.7593 -11.4759 0.0000 C.3 1 noname 0.0000 37 C36 -16.8300 12.9825 0.0000 C.3 1 noname 0.0000 38 H1 -0.3633 -0.5138 -0.8900 H 1 noname 0.0000 39 H2 -0.3633 -0.5138 0.8900 H 1 noname 0.0000 40 H3 1.5860 -1.8922 -0.8900 H 1 noname 0.0000 41 H4 1.5860 -1.8922 0.8900 H 1 noname 0.0000 42 H5 -0.1467 1.9563 -0.8900 H 1 noname 0.0000 43 H6 -0.1467 1.9563 0.8900 H 1 noname 0.0000 44 H7 3.8427 -0.8646 -0.8900 H 1 noname 0.0000 45 H8 3.8427 -0.8646 0.8900 H 1 noname 0.0000 46 H9 3.0393 0.6892 -1.1937 H 1 noname 0.0000 47 H10 1.5860 0.1754 -2.0837 H 1 noname 0.0000 48 H11 1.5860 1.7169 -1.1937 H 1 noname 0.0000 49 H12 3.0393 0.6892 1.1937 H 1 noname 0.0000 50 H13 1.5860 0.1754 2.0837 H 1 noname 0.0000 51 H14 1.5860 1.7169 1.1937 H 1 noname 0.0000 52 H15 -2.4033 0.9287 -0.8900 H 1 noname 0.0000 53 H16 -2.4033 0.9287 0.8900 H 1 noname 0.0000 54 H17 3.6260 -3.3347 -0.8900 H 1 noname 0.0000 55 H18 3.6260 -3.3347 0.8900 H 1 noname 0.0000 56 H19 -2.1867 3.3988 -0.8900 H 1 noname 0.0000 57 H20 -2.1867 3.3988 0.8900 H 1 noname 0.0000 58 H21 5.8827 -2.3071 -0.8900 H 1 noname 0.0000 59 H22 5.8827 -2.3071 0.8900 H 1 noname 0.0000 60 H23 -4.4433 2.3712 -0.8900 H 1 noname 0.0000 61 H24 -4.4433 2.3712 0.8900 H 1 noname 0.0000 62 H25 5.6660 -4.7772 -0.8900 H 1 noname 0.0000 63 H26 5.6660 -4.7772 0.8900 H 1 noname 0.0000 64 H27 -4.2267 4.8413 -0.8900 H 1 noname 0.0000 65 H28 -4.2267 4.8413 0.8900 H 1 noname 0.0000 66 H29 7.9227 -3.7496 -0.8900 H 1 noname 0.0000 67 H30 7.9227 -3.7496 0.8900 H 1 noname 0.0000 68 H31 -6.4833 3.8137 -0.8900 H 1 noname 0.0000 69 H32 -6.4833 3.8137 0.8900 H 1 noname 0.0000 70 H33 7.7060 -6.2197 -0.8900 H 1 noname 0.0000 71 H34 7.7060 -6.2197 0.8900 H 1 noname 0.0000 72 H35 -6.2667 6.2838 -0.8900 H 1 noname 0.0000 73 H36 -6.2667 6.2838 0.8900 H 1 noname 0.0000 74 H37 9.9627 -5.1920 -0.8900 H 1 noname 0.0000 75 H38 9.9627 -5.1920 0.8900 H 1 noname 0.0000 76 H39 -8.5233 5.2562 -0.8900 H 1 noname 0.0000 77 H40 -8.5233 5.2562 0.8900 H 1 noname 0.0000 78 H41 9.7460 -7.6622 -0.8900 H 1 noname 0.0000 79 H42 9.7460 -7.6622 0.8900 H 1 noname 0.0000 80 H43 -8.3067 7.7263 -0.8900 H 1 noname 0.0000 81 H44 -8.3067 7.7263 0.8900 H 1 noname 0.0000 82 H45 12.0027 -6.6345 -0.8900 H 1 noname 0.0000 83 H46 12.0027 -6.6345 0.8900 H 1 noname 0.0000 84 H47 -10.5633 6.6987 -0.8900 H 1 noname 0.0000 85 H48 -10.5633 6.6987 0.8900 H 1 noname 0.0000 86 H49 -10.3467 9.1688 -0.8900 H 1 noname 0.0000 87 H50 -10.3467 9.1688 0.8900 H 1 noname 0.0000 88 H51 11.7860 -9.1047 -0.8900 H 1 noname 0.0000 89 H52 11.7860 -9.1047 0.8900 H 1 noname 0.0000 90 H53 -12.6033 8.1412 -0.8900 H 1 noname 0.0000 91 H54 -12.6033 8.1412 0.8900 H 1 noname 0.0000 92 H55 14.0427 -8.0770 -0.8900 H 1 noname 0.0000 93 H56 14.0427 -8.0770 0.8900 H 1 noname 0.0000 94 H57 -12.3867 10.6113 -0.8900 H 1 noname 0.0000 95 H58 -12.3867 10.6113 0.8900 H 1 noname 0.0000 96 H59 13.8260 -10.5472 -0.8900 H 1 noname 0.0000 97 H60 13.8260 -10.5472 0.8900 H 1 noname 0.0000 98 H61 -14.6433 9.5837 -0.8900 H 1 noname 0.0000 99 H62 -14.6433 9.5837 0.8900 H 1 noname 0.0000 100 H63 16.0827 -9.5195 -0.8900 H 1 noname 0.0000 101 H64 16.0827 -9.5195 0.8900 H 1 noname 0.0000 102 H65 -14.4267 12.0538 -0.8900 H 1 noname 0.0000 103 H66 -14.4267 12.0538 0.8900 H 1 noname 0.0000 104 H67 15.8660 -11.9897 -0.8900 H 1 noname 0.0000 105 H68 15.8660 -11.9897 0.8900 H 1 noname 0.0000 106 H69 -16.6833 11.0262 -0.8900 H 1 noname 0.0000 107 H70 -16.6833 11.0262 0.8900 H 1 noname 0.0000 108 H71 18.1227 -12.5035 0.0000 H 1 noname 0.0000 109 H72 18.1227 -10.9620 -0.8900 H 1 noname 0.0000 110 H73 18.1227 -10.9620 0.8900 H 1 noname 0.0000 111 H74 -17.9200 12.9825 0.0000 H 1 noname 0.0000 112 H75 -16.4667 13.4963 -0.8900 H 1 noname 0.0000 113 H76 -16.4667 13.4963 0.8900 H 1 noname 0.0000 @BOND 1 1 2 1 2 1 3 1 3 1 6 1 4 1 7 1 5 2 4 1 6 2 38 1 7 2 39 1 8 3 5 1 9 3 40 1 10 3 41 1 11 4 8 1 12 4 42 1 13 4 43 1 14 5 9 1 15 5 44 1 16 5 45 1 17 6 46 1 18 6 47 1 19 6 48 1 20 7 49 1 21 7 50 1 22 7 51 1 23 8 10 1 24 8 52 1 25 8 53 1 26 9 11 1 27 9 54 1 28 9 55 1 29 10 12 1 30 10 56 1 31 10 57 1 32 11 13 1 33 11 58 1 34 11 59 1 35 12 14 1 36 12 60 1 37 12 61 1 38 13 15 1 39 13 62 1 40 13 63 1 41 14 16 1 42 14 64 1 43 14 65 1 44 15 17 1 45 15 66 1 46 15 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