@MOLECULE 71587509 45 47 1 SMALL USER_CHARGES @ATOM 1 O1 2.0021 0.6244 3.1959 O.2 1 noname -0.2948 2 N1 1.1151 -0.0120 1.2359 N.3 1 noname -0.0641 3 N2 1.0985 1.2096 -1.3631 N.3 1 noname -0.2964 4 C1 0.0513 -0.3860 0.2760 C.3 1 noname 0.0302 5 C2 2.3492 -0.1150 0.4315 C.3 1 noname 0.0302 6 C3 2.1586 -1.4916 -0.2522 C.3 1 noname -0.0342 7 C4 0.6257 -1.6631 -0.3805 C.3 1 noname -0.0342 8 C5 2.3534 1.1146 -0.5437 C.3 1 noname 0.0148 9 C6 -0.1966 0.7856 -0.7270 C.3 1 noname 0.0148 10 C7 0.9884 0.3359 2.5238 C.2 1 noname 0.0443 11 C8 0.9617 2.5668 -1.8893 C.3 1 noname 0.0168 12 C9 -0.3336 0.3781 3.1419 C.3 1 noname 0.0186 13 C10 2.0913 2.8760 -2.7098 C.2 1 noname -0.0637 14 C11 -0.9323 1.7756 2.9708 C.3 1 noname -0.0571 15 C12 2.1806 4.0658 -3.2974 C.2 1 noname -0.0532 16 C13 3.2549 4.3599 -4.0777 C.2 1 noname -0.0452 17 C14 3.3482 5.6034 -4.6918 C.2 1 noname -0.0523 18 C15 4.2596 3.4171 -4.2612 C.2 1 noname -0.0523 19 C16 4.4462 5.9040 -5.4894 C.2 1 noname -0.0593 20 C17 5.3576 3.7177 -5.0587 C.2 1 noname -0.0593 21 C18 5.4509 4.9612 -5.6728 C.2 1 noname -0.0633 22 H1 -0.8611 -0.6218 0.8070 H 1 noname 0.0485 23 H2 3.2708 -0.0830 1.0125 H 1 noname 0.0485 24 H3 0.3091 -2.5377 0.1879 H 1 noname 0.0284 25 H4 0.2860 -1.7179 -1.4147 H 1 noname 0.0284 26 H5 2.5593 -2.2752 0.3909 H 1 noname 0.0284 27 H6 2.6625 -1.3982 -1.2141 H 1 noname 0.0284 28 H7 -0.8921 0.4606 -1.5008 H 1 noname 0.0447 29 H8 -0.6149 1.6361 -0.1886 H 1 noname 0.0447 30 H9 2.4834 2.0325 0.0296 H 1 noname 0.0447 31 H10 3.2211 1.1028 -1.2032 H 1 noname 0.0447 32 H11 0.0508 2.6357 -2.4840 H 1 noname 0.0475 33 H12 0.9094 3.2739 -1.0614 H 1 noname 0.0475 34 H13 -0.9820 -0.3560 2.6635 H 1 noname 0.0358 35 H14 -0.2457 0.1480 4.2037 H 1 noname 0.0358 36 H15 2.8069 2.2045 -2.8404 H 1 noname 0.0589 37 H16 -1.9193 1.8071 3.4322 H 1 noname 0.0235 38 H17 -1.0202 2.0057 1.9089 H 1 noname 0.0235 39 H18 -0.2840 2.5097 3.4491 H 1 noname 0.0235 40 H19 1.4650 4.7374 -3.1667 H 1 noname 0.0626 41 H20 2.6109 6.2953 -4.5572 H 1 noname 0.0628 42 H21 4.1911 2.5046 -3.8105 H 1 noname 0.0628 43 H22 4.5147 6.8165 -5.9400 H 1 noname 0.0622 44 H23 6.0949 3.0258 -5.1933 H 1 noname 0.0622 45 H24 6.2566 5.1818 -6.2581 H 1 noname 0.0622 @BOND 1 1 10 2 2 2 4 1 3 2 5 1 4 2 10 1 5 3 8 1 6 3 9 1 7 3 11 1 8 4 7 1 9 4 9 1 10 4 22 1 11 5 6 1 12 5 8 1 13 5 23 1 14 6 7 1 15 6 26 1 16 6 27 1 17 7 24 1 18 7 25 1 19 8 30 1 20 8 31 1 21 9 28 1 22 9 29 1 23 10 12 1 24 11 13 1 25 11 32 1 26 11 33 1 27 12 14 1 28 12 34 1 29 12 35 1 30 13 15 2 31 13 36 1 32 14 37 1 33 14 38 1 34 14 39 1 35 15 16 1 36 15 40 1 37 16 17 2 38 16 18 1 39 17 19 1 40 17 41 1 41 18 20 2 42 18 42 1 43 19 21 2 44 19 43 1 45 20 21 1 46 20 44 1 47 21 45 1 @SUBSTRUCTURE 1 noname 1