@MOLECULE 57358278 76 75 1 SMALL USER_CHARGES @ATOM 1 O1 4.4085 8.3771 -3.0262 O.3 1 noname 0.0000 2 O2 -2.1670 2.0945 0.1316 O.2 1 noname 0.0000 3 N1 2.2962 6.3102 -0.8234 N.3 1 noname 0.0000 4 N2 -1.2099 3.7424 1.3154 N.3 1 noname 0.0000 5 C1 0.9159 5.8411 -0.9341 C.3 1 noname 0.0000 6 C2 2.6350 7.1097 -1.9996 C.3 1 noname 0.0000 7 C3 0.5614 5.0044 0.2968 C.3 1 noname 0.0000 8 C4 3.1962 5.1611 -0.7395 C.3 1 noname 0.0000 9 C5 2.4377 7.1288 0.3796 C.3 1 noname 0.0000 10 C6 -0.8831 4.5135 0.1810 C.3 1 noname 0.0000 11 C7 4.0794 7.6006 -1.8838 C.3 1 noname 0.0000 12 C8 1.7579 0.5745 9.0127 C.3 1 noname 0.0000 13 C9 1.4605 1.5858 7.9037 C.3 1 noname 0.0000 14 C10 2.4783 1.2781 10.1647 C.3 1 noname 0.0000 15 C11 0.7401 0.8822 6.7518 C.3 1 noname 0.0000 16 C12 2.7757 0.2669 11.2737 C.3 1 noname 0.0000 17 C13 0.4427 1.8934 5.6428 C.3 1 noname 0.0000 18 C14 3.4961 0.9705 12.4256 C.3 1 noname 0.0000 19 C15 -0.2777 1.1898 4.4909 C.3 1 noname 0.0000 20 C16 3.7935 -0.0407 13.5346 C.3 1 noname 0.0000 21 C17 -0.5751 2.2010 3.3819 C.3 1 noname 0.0000 22 C18 -1.2955 1.4974 2.2299 C.3 1 noname 0.0000 23 C19 4.5139 0.6629 14.6866 C.3 1 noname 0.0000 24 C20 -1.5793 2.4624 1.1717 C.2 1 noname 0.0000 25 C21 4.8113 -0.3484 15.7956 C.3 1 noname 0.0000 26 C22 5.5317 0.3552 16.9475 C.3 1 noname 0.0000 27 C23 5.8291 -0.6560 18.0565 C.3 1 noname 0.0000 28 H1 0.2449 6.6978 -0.9966 H 1 noname 0.0000 29 H2 0.8104 5.2307 -1.8310 H 1 noname 0.0000 30 H3 1.9640 7.9664 -2.0621 H 1 noname 0.0000 31 H4 2.5295 6.4993 -2.8965 H 1 noname 0.0000 32 H5 0.6669 5.6148 1.1937 H 1 noname 0.0000 33 H6 1.2323 4.1477 0.3594 H 1 noname 0.0000 34 H7 3.4668 7.4786 0.4621 H 1 noname 0.0000 35 H8 1.7667 7.9856 0.3171 H 1 noname 0.0000 36 H9 2.1851 6.5328 1.2565 H 1 noname 0.0000 37 H10 4.2252 5.5108 -0.6570 H 1 noname 0.0000 38 H11 2.9436 4.5650 0.1374 H 1 noname 0.0000 39 H12 3.0907 4.5507 -1.6364 H 1 noname 0.0000 40 H13 -1.5541 5.3702 0.1185 H 1 noname 0.0000 41 H14 -0.9886 3.9031 -0.7159 H 1 noname 0.0000 42 H15 4.1849 8.2109 -0.9869 H 1 noname 0.0000 43 H16 4.7504 6.7439 -1.8212 H 1 noname 0.0000 44 H17 0.8229 0.1477 9.3756 H 1 noname 0.0000 45 H18 2.3917 -0.2202 8.6193 H 1 noname 0.0000 46 H19 0.8267 2.3805 8.2972 H 1 noname 0.0000 47 H20 2.3955 2.0126 7.5409 H 1 noname 0.0000 48 H21 1.8445 2.0729 10.5581 H 1 noname 0.0000 49 H22 3.4133 1.7050 9.8019 H 1 noname 0.0000 50 H23 -0.1949 0.4553 7.1146 H 1 noname 0.0000 51 H24 1.3739 0.0874 6.3584 H 1 noname 0.0000 52 H25 1.8407 -0.1600 11.6365 H 1 noname 0.0000 53 H26 3.4095 -0.5279 10.8802 H 1 noname 0.0000 54 H27 -0.1911 2.6882 6.0362 H 1 noname 0.0000 55 H28 1.3777 2.3203 5.2800 H 1 noname 0.0000 56 H29 2.8623 1.7653 12.8191 H 1 noname 0.0000 57 H30 4.4311 1.3974 12.0628 H 1 noname 0.0000 58 H31 -1.2127 0.7629 4.8537 H 1 noname 0.0000 59 H32 0.3561 0.3950 4.0974 H 1 noname 0.0000 60 H33 2.8585 -0.4676 13.8974 H 1 noname 0.0000 61 H34 4.4273 -0.8355 13.1412 H 1 noname 0.0000 62 H35 -1.2089 2.9958 3.7753 H 1 noname 0.0000 63 H36 0.3599 2.6279 3.0190 H 1 noname 0.0000 64 H37 -1.1672 4.1385 2.1998 H 1 noname 0.0000 65 H38 -2.2305 1.0706 2.5927 H 1 noname 0.0000 66 H39 -0.6617 0.7027 1.8365 H 1 noname 0.0000 67 H40 3.8801 1.4576 15.0800 H 1 noname 0.0000 68 H41 5.4489 1.0897 14.3237 H 1 noname 0.0000 69 H42 3.8763 -0.7752 16.1584 H 1 noname 0.0000 70 H43 5.4451 -1.1431 15.4021 H 1 noname 0.0000 71 H44 5.3337 8.6916 -2.9520 H 1 noname 0.0000 72 H45 4.8979 1.1500 17.3409 H 1 noname 0.0000 73 H46 6.4667 0.7821 16.5847 H 1 noname 0.0000 74 H47 6.3423 -0.1547 18.8772 H 1 noname 0.0000 75 H48 4.8941 -1.0829 18.4193 H 1 noname 0.0000 76 H49 6.4629 -1.4508 17.6631 H 1 noname 0.0000 @BOND 1 1 11 1 2 1 71 1 3 2 24 2 4 3 5 1 5 3 6 1 6 3 8 1 7 3 9 1 8 4 10 1 9 4 24 1 10 4 64 1 11 5 7 1 12 5 28 1 13 5 29 1 14 6 11 1 15 6 30 1 16 6 31 1 17 7 10 1 18 7 32 1 19 7 33 1 20 8 37 1 21 8 38 1 22 8 39 1 23 9 34 1 24 9 35 1 25 9 36 1 26 10 40 1 27 10 41 1 28 11 42 1 29 11 43 1 30 12 13 1 31 12 14 1 32 12 44 1 33 12 45 1 34 13 15 1 35 13 46 1 36 13 47 1 37 14 16 1 38 14 48 1 39 14 49 1 40 15 17 1 41 15 50 1 42 15 51 1 43 16 18 1 44 16 52 1 45 16 53 1 46 17 19 1 47 17 54 1 48 17 55 1 49 18 20 1 50 18 56 1 51 18 57 1 52 19 21 1 53 19 58 1 54 19 59 1 55 20 23 1 56 20 60 1 57 20 61 1 58 21 22 1 59 21 62 1 60 21 63 1 61 22 24 1 62 22 65 1 63 22 66 1 64 23 25 1 65 23 67 1 66 23 68 1 67 25 26 1 68 25 69 1 69 25 70 1 70 26 27 1 71 26 72 1 72 26 73 1 73 27 74 1 74 27 75 1 75 27 76 1 @SUBSTRUCTURE 1 noname 1