@MOLECULE 76972289 49 51 1 SMALL USER_CHARGES @ATOM 1 O1 10.8404 -8.7153 -2.1157 O.2 1 noname -0.2865 2 O2 9.8130 -9.3656 0.2693 O.3 1 noname -0.3183 3 N1 3.5197 4.0634 -5.3447 N.3 1 noname -0.0871 4 N2 5.5701 -1.0565 -3.5769 N.3 1 noname -0.3123 5 N3 9.7215 -8.1762 -0.2475 N.3 1 noname 0.0095 6 C1 3.8770 2.2147 -4.1176 C.2 1 noname -0.0397 7 C2 4.5504 1.1545 -3.3732 C.3 1 noname 0.0224 8 C3 2.5149 2.3550 -4.3320 C.2 1 noname -0.0356 9 C4 4.4690 3.3013 -4.7637 C.2 1 noname -0.1225 10 C5 2.3176 3.5274 -5.0901 C.2 1 noname -0.0969 11 C6 4.8958 0.0051 -4.3223 C.3 1 noname -0.0004 12 C7 1.4261 1.5654 -3.8710 C.2 1 noname -0.0402 13 C8 5.9030 3.5726 -4.8046 C.3 1 noname 0.0049 14 C9 1.0152 4.0080 -5.4058 C.2 1 noname -0.0463 15 C10 5.9000 -2.1548 -4.4837 C.3 1 noname 0.0206 16 C11 0.1043 2.0131 -4.2054 C.2 1 noname -0.0540 17 C12 -0.0989 3.2236 -4.9520 C.2 1 noname -0.0514 18 C13 6.5734 -3.2150 -3.7394 C.2 1 noname -0.0476 19 C14 6.9859 -4.3697 -4.3940 C.2 1 noname -0.0498 20 C15 6.8021 -3.0696 -2.3760 C.2 1 noname -0.0498 21 C16 7.6270 -5.3791 -3.6853 C.2 1 noname -0.0471 22 C17 7.4432 -4.0790 -1.6674 C.2 1 noname -0.0471 23 C18 7.8556 -5.2338 -2.3220 C.2 1 noname -0.0437 24 C19 8.4829 -6.2214 -1.6286 C.2 1 noname -0.0163 25 C20 9.3748 -6.9979 -2.2372 C.2 1 noname 0.0380 26 C21 10.0021 -7.9855 -1.5438 C.2 1 noname 0.0511 27 H1 3.8920 0.7894 -2.5849 H 1 noname 0.0329 28 H2 5.4655 1.5468 -2.9296 H 1 noname 0.0329 29 H3 3.9807 -0.3872 -4.7659 H 1 noname 0.0431 30 H4 5.5541 0.3702 -5.1105 H 1 noname 0.0431 31 H5 3.6806 4.8679 -5.8622 H 1 noname 0.1524 32 H6 1.5780 0.7167 -3.3259 H 1 noname 0.0629 33 H7 6.4281 -0.6887 -3.1609 H 1 noname 0.1225 34 H8 6.1023 4.5429 -4.3498 H 1 noname 0.0293 35 H9 6.2419 3.5804 -5.8406 H 1 noname 0.0293 36 H10 6.4353 2.7971 -4.2540 H 1 noname 0.0293 37 H11 0.8794 4.8717 -5.9312 H 1 noname 0.0642 38 H12 4.9849 -2.5471 -4.9273 H 1 noname 0.0478 39 H13 6.5584 -1.7897 -5.2720 H 1 noname 0.0478 40 H14 -0.7025 1.4641 -3.9087 H 1 noname 0.0622 41 H15 -1.0485 3.5305 -5.1630 H 1 noname 0.0623 42 H16 6.8181 -4.4764 -5.3945 H 1 noname 0.0626 43 H17 6.4994 -2.2223 -1.8956 H 1 noname 0.0626 44 H18 7.9296 -6.2265 -4.1657 H 1 noname 0.0629 45 H19 7.6110 -3.9723 -0.6669 H 1 noname 0.0629 46 H20 8.2756 -6.3623 -0.6709 H 1 noname 0.0630 47 H21 9.5822 -6.8570 -3.1949 H 1 noname 0.0675 48 H22 9.4500 -7.4268 0.3054 H 1 noname 0.1644 49 H23 8.9521 -9.8259 0.1840 H 1 noname 0.2380 @BOND 1 1 26 2 2 2 5 1 3 2 49 1 4 3 9 1 5 3 10 1 6 3 31 1 7 4 11 1 8 4 15 1 9 4 33 1 10 5 26 1 11 5 48 1 12 6 7 1 13 6 8 1 14 6 9 2 15 7 11 1 16 7 27 1 17 7 28 1 18 8 10 1 19 8 12 2 20 9 13 1 21 10 14 2 22 11 29 1 23 11 30 1 24 12 16 1 25 12 32 1 26 13 34 1 27 13 35 1 28 13 36 1 29 14 17 1 30 14 37 1 31 15 18 1 32 15 38 1 33 15 39 1 34 16 17 2 35 16 40 1 36 17 41 1 37 18 19 2 38 18 20 1 39 19 21 1 40 19 42 1 41 20 22 2 42 20 43 1 43 21 23 2 44 21 44 1 45 22 23 1 46 22 45 1 47 23 24 1 48 24 25 2 49 24 46 1 50 25 26 1 51 25 47 1 @SUBSTRUCTURE 1 noname 1