@MOLECULE DB02250 86 94 1 SMALL USER_CHARGES @ATOM 1 Cu1 -2.8113 0.0513 -7.5524 Cu 1 noname 0.0000 2 N1 -1.2029 -0.0288 -6.1826 N.2 1 noname 0.0000 3 N2 -2.0536 1.7890 -8.3693 N.2 1 noname 0.0000 4 N3 -4.4766 -0.4163 -6.4073 N.2 1 noname 0.0000 5 N4 -4.2590 0.0616 -9.0741 N.2 1 noname 0.0000 6 C1 -1.7695 -0.5953 -5.0164 C.3 1 noname 0.0000 7 C2 -1.0609 1.3796 -6.2128 C.3 1 noname 0.0000 8 C3 -0.0819 -0.7491 -6.6313 C.3 1 noname 0.0000 9 C4 -2.4157 2.4608 -9.5186 C.3 1 noname 0.0000 10 C5 -1.0317 2.1855 -7.5447 C.3 1 noname 0.0000 11 C6 -4.4255 -0.7175 -5.0672 C.3 1 noname 0.0000 12 C7 -5.6523 -0.3640 -7.1339 C.3 1 noname 0.0000 13 C8 -4.2683 0.7460 -10.2776 C.3 1 noname 0.0000 14 C9 -5.3812 -0.6222 -8.6391 C.3 1 noname 0.0000 15 C10 -3.1413 -0.1473 -4.4197 C.3 1 noname 0.0000 16 C11 -0.2890 -1.8468 -7.5961 C.2 1 noname 0.0000 17 C12 -2.9119 1.4383 -10.5711 C.3 1 noname 0.0000 18 C13 0.2439 -1.6746 -8.9205 C.2 1 noname 0.0000 19 C14 -0.9630 -3.0332 -7.1741 C.2 1 noname 0.0000 20 C15 -0.0015 -2.6866 -9.8797 C.2 1 noname 0.0000 21 C16 -1.2269 -4.0488 -8.1368 C.2 1 noname 0.0000 22 C17 -0.7941 -3.8134 -9.4707 C.2 1 noname 0.0000 23 C18 -1.2641 -4.7156 -10.5381 C.3 1 noname 0.0000 24 N5 -2.5851 -4.6895 -11.0065 N.2 1 noname 0.0000 25 Cu2 -2.8082 -4.2801 -13.0447 Cu 1 noname 0.0000 26 C19 -3.2338 -5.8902 -11.3587 C.3 1 noname 0.0000 27 C20 -3.4244 -3.5361 -10.9706 C.3 1 noname 0.0000 28 N6 -2.6896 -2.2876 -12.8102 N.2 1 noname 0.0000 29 N7 -2.2353 -5.9601 -14.0955 N.2 1 noname 0.0000 30 N8 -3.8393 -3.9253 -14.8121 N.2 1 noname 0.0000 31 C21 -2.5403 -7.1446 -12.0367 C.3 1 noname 0.0000 32 C22 -2.9042 -2.1469 -11.4576 C.3 1 noname 0.0000 33 C23 -2.6471 -1.2922 -13.7550 C.3 1 noname 0.0000 34 C24 -1.7199 -7.0033 -13.3548 C.3 1 noname 0.0000 35 C25 -2.5359 -5.9476 -15.4450 C.3 1 noname 0.0000 36 C26 -4.3395 -2.7257 -15.2805 C.3 1 noname 0.0000 37 C27 -3.7746 -5.0257 -15.6408 C.3 1 noname 0.0000 38 C28 -3.2396 -1.6407 -15.1648 C.3 1 noname 0.0000 39 H1 -1.9002 -1.6325 -5.3252 H 1 noname 0.0000 40 H2 -1.0185 -0.3398 -4.2688 H 1 noname 0.0000 41 H3 -1.9566 1.7032 -5.6826 H 1 noname 0.0000 42 H4 -0.0798 1.5125 -5.7568 H 1 noname 0.0000 43 H5 0.5139 -0.0015 -7.1549 H 1 noname 0.0000 44 H6 0.3044 -1.2176 -5.7262 H 1 noname 0.0000 45 H7 -3.2531 3.0917 -9.2205 H 1 noname 0.0000 46 H8 -1.4924 2.9148 -9.8786 H 1 noname 0.0000 47 H9 -0.1269 1.9229 -8.0929 H 1 noname 0.0000 48 H10 -1.2527 3.2303 -7.3265 H 1 noname 0.0000 49 H11 -5.2860 -0.2009 -4.6422 H 1 noname 0.0000 50 H12 -4.3740 -1.8059 -5.0377 H 1 noname 0.0000 51 H13 -6.2492 -1.1885 -6.7440 H 1 noname 0.0000 52 H14 -5.9985 0.6628 -7.0164 H 1 noname 0.0000 53 H15 -4.4213 -0.0335 -11.0240 H 1 noname 0.0000 54 H16 -5.0222 1.5203 -10.1357 H 1 noname 0.0000 55 H17 -6.1995 -0.1896 -9.2146 H 1 noname 0.0000 56 H18 -5.1216 -1.6732 -8.7660 H 1 noname 0.0000 57 H19 -3.1489 -0.5323 -3.4000 H 1 noname 0.0000 58 H20 -3.1931 0.9269 -4.5971 H 1 noname 0.0000 59 H21 -3.0761 2.0188 -11.4789 H 1 noname 0.0000 60 H22 -2.1728 0.6372 -10.5627 H 1 noname 0.0000 61 H23 0.8238 -0.7927 -9.1926 H 1 noname 0.0000 62 H24 -1.2703 -3.1613 -6.1362 H 1 noname 0.0000 63 H25 0.4019 -2.6020 -10.8888 H 1 noname 0.0000 64 H26 -1.7402 -4.9706 -7.8632 H 1 noname 0.0000 65 H27 -0.6888 -4.4371 -11.4210 H 1 noname 0.0000 66 H28 -1.1742 -5.7196 -10.1233 H 1 noname 0.0000 67 H29 -3.5701 -6.2235 -10.3769 H 1 noname 0.0000 68 H30 -3.9560 -5.5144 -12.0835 H 1 noname 0.0000 69 H31 -4.2289 -3.8161 -11.6506 H 1 noname 0.0000 70 H32 -3.6241 -3.4304 -9.9043 H 1 noname 0.0000 71 H33 -1.8032 -7.4783 -11.3064 H 1 noname 0.0000 72 H34 -3.3673 -7.7982 -12.3142 H 1 noname 0.0000 73 H35 -3.6986 -1.4066 -11.3624 H 1 noname 0.0000 74 H36 -1.9233 -1.9526 -11.0239 H 1 noname 0.0000 75 H37 -3.2733 -0.5185 -13.3107 H 1 noname 0.0000 76 H38 -1.5765 -1.1253 -13.8738 H 1 noname 0.0000 77 H39 -1.8845 -7.8880 -13.9699 H 1 noname 0.0000 78 H40 -0.7048 -6.6927 -13.1074 H 1 noname 0.0000 79 H41 -1.6714 -5.4901 -15.9261 H 1 noname 0.0000 80 H42 -2.8138 -6.9738 -15.6853 H 1 noname 0.0000 81 H43 -4.5485 -2.9024 -16.3355 H 1 noname 0.0000 82 H44 -5.1521 -2.4758 -14.5983 H 1 noname 0.0000 83 H45 -4.6607 -5.5951 -15.3604 H 1 noname 0.0000 84 H46 -3.7043 -4.5804 -16.6332 H 1 noname 0.0000 85 H47 -3.7278 -0.7247 -15.4974 H 1 noname 0.0000 86 H48 -2.3997 -2.0464 -15.7288 H 1 noname 0.0000 @BOND 1 1 2 2 2 1 3 2 3 1 4 2 4 1 5 2 5 2 6 1 6 2 7 1 7 2 8 1 8 3 9 1 9 3 10 1 10 4 11 1 11 4 12 1 12 5 13 1 13 5 14 1 14 6 15 1 15 7 10 1 16 8 16 1 17 9 17 1 18 11 15 1 19 12 14 1 20 13 17 1 21 16 18 2 22 16 19 1 23 18 20 1 24 19 21 2 25 20 22 2 26 21 22 1 27 22 23 1 28 23 24 1 29 24 25 2 30 24 26 1 31 24 27 1 32 25 28 2 33 25 29 2 34 25 30 2 35 26 31 1 36 27 32 1 37 28 33 1 38 28 32 1 39 29 34 1 40 29 35 1 41 30 36 1 42 30 37 1 43 31 34 1 44 33 38 1 45 35 37 1 46 36 38 1 47 6 39 1 48 6 40 1 49 7 41 1 50 7 42 1 51 8 43 1 52 8 44 1 53 9 45 1 54 9 46 1 55 10 47 1 56 10 48 1 57 11 49 1 58 11 50 1 59 12 51 1 60 12 52 1 61 13 53 1 62 13 54 1 63 14 55 1 64 14 56 1 65 15 57 1 66 15 58 1 67 17 59 1 68 17 60 1 69 18 61 1 70 19 62 1 71 20 63 1 72 21 64 1 73 23 65 1 74 23 66 1 75 26 67 1 76 26 68 1 77 27 69 1 78 27 70 1 79 31 71 1 80 31 72 1 81 32 73 1 82 32 74 1 83 33 75 1 84 33 76 1 85 34 77 1 86 34 78 1 87 35 79 1 88 35 80 1 89 36 81 1 90 36 82 1 91 37 83 1 92 37 84 1 93 38 85 1 94 38 86 1 @SUBSTRUCTURE 1 noname 1