@MOLECULE 76961263 47 48 1 SMALL USER_CHARGES @ATOM 1 O1 -0.7244 -2.2402 0.4560 O.3 1 noname 0.0000 2 N1 1.4850 -4.9446 1.6357 N.3 1 noname 0.0000 3 C1 0.2484 -4.3312 1.1539 C.3 1 noname 0.0000 4 C2 0.4767 -2.8359 0.9240 C.3 1 noname 0.0000 5 C3 1.2669 -6.3734 1.8553 C.3 1 noname 0.0000 6 C4 2.5403 -4.7599 0.6408 C.3 1 noname 0.0000 7 C5 1.8844 -4.3136 2.8926 C.3 1 noname 0.0000 8 C6 -0.5126 -0.8524 0.2427 C.3 1 noname 0.0000 9 C7 -1.8067 -0.2106 -0.2615 C.3 1 noname 0.0000 10 C8 0.5413 -0.6681 -0.7508 C.2 1 noname 0.0000 11 C9 -2.8606 -0.3949 0.7319 C.2 1 noname 0.0000 12 C10 1.3543 0.4583 -0.7007 C.2 1 noname 0.0000 13 C11 0.7316 -1.6189 -1.7467 C.2 1 noname 0.0000 14 C12 -4.1350 0.1067 0.4945 C.2 1 noname 0.0000 15 C13 -2.5895 -1.0721 1.9152 C.2 1 noname 0.0000 16 C14 2.3577 0.6338 -1.6465 C.2 1 noname 0.0000 17 C15 1.7350 -1.4433 -2.6925 C.2 1 noname 0.0000 18 C16 2.5480 -0.3170 -2.6424 C.2 1 noname 0.0000 19 C17 -5.1383 -0.0689 1.4403 C.2 1 noname 0.0000 20 C18 -3.5928 -1.2476 2.8610 C.2 1 noname 0.0000 21 C19 -4.8673 -0.7460 2.6236 C.2 1 noname 0.0000 22 H1 -0.5384 -4.4689 1.8956 H 1 noname 0.0000 23 H2 -0.0493 -4.8016 0.2168 H 1 noname 0.0000 24 H3 0.7744 -2.3655 1.8611 H 1 noname 0.0000 25 H4 1.2635 -2.6983 0.1823 H 1 noname 0.0000 26 H5 2.1889 -6.8307 2.2145 H 1 noname 0.0000 27 H6 0.4801 -6.5111 2.5970 H 1 noname 0.0000 28 H7 0.9692 -6.8438 0.9182 H 1 noname 0.0000 29 H8 2.8063 -4.7709 3.2518 H 1 noname 0.0000 30 H9 1.0976 -4.4513 3.6343 H 1 noname 0.0000 31 H10 2.0470 -3.2484 2.7288 H 1 noname 0.0000 32 H11 3.4623 -5.2172 1.0000 H 1 noname 0.0000 33 H12 2.2426 -5.2303 -0.2963 H 1 noname 0.0000 34 H13 2.7029 -3.6947 0.4771 H 1 noname 0.0000 35 H14 -0.2148 -0.3820 1.1798 H 1 noname 0.0000 36 H15 -2.1044 -0.6809 -1.1986 H 1 noname 0.0000 37 H16 -1.6441 0.8547 -0.4253 H 1 noname 0.0000 38 H17 1.2146 1.1560 0.0301 H 1 noname 0.0000 39 H18 0.1350 -2.4454 -1.7834 H 1 noname 0.0000 40 H19 -4.3339 0.6036 -0.3738 H 1 noname 0.0000 41 H20 -1.6543 -1.4402 2.0895 H 1 noname 0.0000 42 H21 2.9543 1.4603 -1.6097 H 1 noname 0.0000 43 H22 1.8747 -2.1410 -3.4233 H 1 noname 0.0000 44 H23 3.2843 -0.1882 -3.3365 H 1 noname 0.0000 45 H24 -6.0735 0.2992 1.2661 H 1 noname 0.0000 46 H25 -3.3939 -1.7445 3.7293 H 1 noname 0.0000 47 H26 -5.6035 -0.8748 3.3177 H 1 noname 0.0000 @BOND 1 1 4 1 2 8 1 1 3 2 3 1 4 2 5 1 5 2 6 1 6 2 7 1 7 3 4 1 8 3 22 1 9 3 23 1 10 4 24 1 11 4 25 1 12 5 26 1 13 5 27 1 14 5 28 1 15 6 32 1 16 6 33 1 17 6 34 1 18 7 29 1 19 7 30 1 20 7 31 1 21 8 9 1 22 8 10 1 23 8 35 1 24 9 11 1 25 9 36 1 26 9 37 1 27 10 12 2 28 10 13 1 29 11 14 2 30 11 15 1 31 12 16 1 32 12 38 1 33 13 17 2 34 13 39 1 35 14 19 1 36 14 40 1 37 15 20 2 38 15 41 1 39 16 18 2 40 16 42 1 41 17 18 1 42 17 43 1 43 18 44 1 44 19 21 2 45 19 45 1 46 20 21 1 47 20 46 1 48 21 47 1 @SUBSTRUCTURE 1 noname 1