@MOLECULE 86104857 51 50 1 SMALL USER_CHARGES @ATOM 1 N1 -4.0120 2.8850 0.0000 N.3 1 noname -0.3166 2 N2 -8.0013 5.7059 0.0000 N.3 1 noname -0.3304 3 C1 2.0400 -1.4425 0.0000 C.3 1 noname -0.0533 4 C2 1.5300 0.0000 0.0000 C.3 1 noname -0.0533 5 C3 3.5700 -1.4425 0.0000 C.3 1 noname -0.0533 6 C4 0.0000 0.0000 0.0000 C.3 1 noname -0.0532 7 C5 4.0800 -2.8850 0.0000 C.3 1 noname -0.0533 8 C6 -0.5100 1.4425 0.0000 C.3 1 noname -0.0521 9 C7 5.6100 -2.8850 0.0000 C.3 1 noname -0.0533 10 C8 -2.0400 1.4425 0.0000 C.3 1 noname -0.0406 11 C9 6.1200 -4.3275 0.0000 C.3 1 noname -0.0535 12 C10 -2.5500 2.8850 0.0000 C.3 1 noname -0.0048 13 C11 7.6500 -4.3275 0.0000 C.3 1 noname -0.0561 14 C12 -4.4993 4.2634 0.0000 C.3 1 noname -0.0036 15 C13 -6.0293 4.2634 0.0000 C.3 1 noname -0.0283 16 C14 8.1600 -5.7700 0.0000 C.3 1 noname -0.0654 17 C15 -6.5393 5.7059 0.0000 C.3 1 noname -0.0064 18 H1 1.6767 -1.9563 0.8900 H 1 noname 0.0266 19 H2 1.6767 -1.9563 -0.8900 H 1 noname 0.0266 20 H3 1.8933 0.5138 -0.8900 H 1 noname 0.0266 21 H4 1.8933 0.5138 0.8900 H 1 noname 0.0266 22 H5 3.9333 -0.9287 -0.8900 H 1 noname 0.0266 23 H6 3.9333 -0.9287 0.8900 H 1 noname 0.0266 24 H7 -0.3633 -0.5138 -0.8900 H 1 noname 0.0266 25 H8 -0.3633 -0.5138 0.8900 H 1 noname 0.0266 26 H9 3.7167 -3.3988 -0.8900 H 1 noname 0.0266 27 H10 3.7167 -3.3988 0.8900 H 1 noname 0.0266 28 H11 -0.1467 1.9563 -0.8900 H 1 noname 0.0267 29 H12 -0.1467 1.9563 0.8900 H 1 noname 0.0267 30 H13 5.9733 -2.3712 -0.8900 H 1 noname 0.0266 31 H14 5.9733 -2.3712 0.8900 H 1 noname 0.0266 32 H15 -2.4033 0.9287 -0.8900 H 1 noname 0.0279 33 H16 -2.4033 0.9287 0.8900 H 1 noname 0.0279 34 H17 5.7567 -4.8413 -0.8900 H 1 noname 0.0266 35 H18 5.7567 -4.8413 0.8900 H 1 noname 0.0266 36 H19 -2.1867 3.3988 -0.8900 H 1 noname 0.0427 37 H20 -2.1867 3.3988 0.8900 H 1 noname 0.0427 38 H21 8.0133 -3.8137 -0.8900 H 1 noname 0.0264 39 H22 8.0133 -3.8137 0.8900 H 1 noname 0.0264 40 H23 -4.3527 2.4032 0.8345 H 1 noname 0.1222 41 H24 -4.1360 4.7772 -0.8900 H 1 noname 0.0428 42 H25 -4.1360 4.7772 0.8900 H 1 noname 0.0428 43 H26 -6.3927 3.7496 -0.8900 H 1 noname 0.0292 44 H27 -6.3927 3.7496 0.8900 H 1 noname 0.0292 45 H28 9.2500 -5.7700 0.0000 H 1 noname 0.0230 46 H29 7.7967 -6.2838 -0.8900 H 1 noname 0.0230 47 H30 7.7967 -6.2838 0.8900 H 1 noname 0.0230 48 H31 -6.1760 6.2197 -0.8900 H 1 noname 0.0426 49 H32 -6.1760 6.2197 0.8900 H 1 noname 0.0426 50 H33 -8.3420 6.6694 0.0000 H 1 noname 0.1184 51 H34 -8.3420 5.2241 -0.8345 H 1 noname 0.1184 @BOND 1 1 12 1 2 1 14 1 3 1 40 1 4 2 17 1 5 2 50 1 6 2 51 1 7 3 4 1 8 3 5 1 9 3 18 1 10 3 19 1 11 4 6 1 12 4 20 1 13 4 21 1 14 5 7 1 15 5 22 1 16 5 23 1 17 6 8 1 18 6 24 1 19 6 25 1 20 7 9 1 21 7 26 1 22 7 27 1 23 8 10 1 24 8 28 1 25 8 29 1 26 9 11 1 27 9 30 1 28 9 31 1 29 10 12 1 30 10 32 1 31 10 33 1 32 11 13 1 33 11 34 1 34 11 35 1 35 12 36 1 36 12 37 1 37 13 16 1 38 13 38 1 39 13 39 1 40 14 15 1 41 14 41 1 42 14 42 1 43 15 17 1 44 15 43 1 45 15 44 1 46 16 45 1 47 16 46 1 48 16 47 1 49 17 48 1 50 17 49 1 @SUBSTRUCTURE 1 noname 1