@MOLECULE DB02188 83 90 1 SMALL USER_CHARGES @ATOM 1 Cu1 1.2319 0.6021 -0.5155 Cu 1 noname 0.0011 2 N1 1.2561 -1.4061 -1.1094 N.2 1 noname -0.3790 3 N2 -0.4325 1.1444 -1.5444 N.2 1 noname 0.0550 4 N3 0.9787 2.3435 0.6290 N.3 1 noname 0.0103 5 N4 2.8874 0.3815 0.7371 N.3 1 noname -0.0730 6 C1 1.6684 -2.0681 -0.0668 C.2 1 noname -0.0539 7 C2 -0.0256 -1.5797 -1.2332 C.2 1 noname -0.0424 8 C3 2.0971 -0.9896 -2.1516 C.3 1 noname -0.0156 9 C4 -1.0584 0.3145 -2.2676 C.2 1 noname 0.0221 10 C5 -0.9945 2.2799 -1.6136 C.2 1 noname 0.0187 11 C6 -0.0192 3.2049 0.4011 C.2 1 noname -0.0537 12 C7 1.6240 2.7270 1.7213 C.2 1 noname -0.0665 13 C8 3.5229 1.2379 1.5247 C.2 1 noname -0.1139 14 C9 3.5118 -0.7789 0.7877 C.2 1 noname -0.1173 15 C10 0.6850 -2.8610 0.3528 C.2 1 noname -0.0169 16 C11 2.7582 -1.9119 0.7058 C.2 1 noname -0.0337 17 C12 -0.3954 -2.5000 -0.3424 C.2 1 noname -0.0148 18 C13 -0.9115 -1.0146 -2.1247 C.2 1 noname 0.0133 19 C14 -1.9185 0.9856 -3.0323 C.2 1 noname 0.0241 20 C15 -1.8857 2.2497 -2.6016 C.2 1 noname 0.0237 21 C16 -0.7473 3.3008 -0.7606 C.2 1 noname 0.0029 22 C17 -0.2025 3.9688 1.5469 C.2 1 noname -0.0298 23 C18 0.8407 3.6161 2.4064 C.2 1 noname -0.0329 24 C19 2.8479 2.3135 2.0979 C.2 1 noname -0.0435 25 C20 4.7918 0.7213 1.7579 C.2 1 noname -0.0347 26 C21 4.7910 -0.6067 1.2840 C.2 1 noname -0.0341 27 C22 0.7690 -3.8881 1.3442 C.3 1 noname -0.0275 28 C23 -1.7189 -3.0111 -0.1630 C.3 1 noname -0.0366 29 C24 -2.7147 0.4598 -4.0974 C.3 1 noname -0.0334 30 C25 -2.6529 3.3482 -3.1011 C.3 1 noname -0.0122 31 C26 -1.2644 4.9383 1.8000 C.3 1 noname -0.0168 32 C27 1.0536 4.1005 3.7672 C.3 1 noname -0.0380 33 C28 5.9137 1.4214 2.3765 C.3 1 noname 0.0131 34 C29 5.8846 -1.5737 1.3110 C.3 1 noname 0.0076 35 C30 1.1364 -5.2141 0.6750 C.3 1 noname -0.0612 36 C31 -3.9702 3.4432 -2.3288 C.3 1 noname 0.0377 37 C32 -2.4541 4.2325 2.4538 C.3 1 noname 0.0376 38 C33 5.8787 1.2032 3.8905 C.3 1 noname -0.0612 39 C34 -4.7536 4.5648 -2.8388 C.2 1 noname 0.1349 40 C35 -3.5160 5.2020 2.7069 C.2 1 noname 0.1349 41 O1 -5.0734 5.5019 -2.0759 O.2 1 noname -0.2558 42 O2 -5.1325 4.5898 -4.1343 O.3 1 noname -0.2188 43 O3 -3.9161 5.4001 3.8744 O.2 1 noname -0.2558 44 O4 -4.0657 5.8845 1.6800 O.3 1 noname -0.2188 45 H1 2.5067 -1.8630 -2.6590 H 1 noname 0.0513 46 H2 1.5266 -0.3910 -2.8617 H 1 noname 0.0513 47 H3 2.9117 -0.3910 -1.7438 H 1 noname 0.0513 48 H4 3.0532 -2.7687 1.3116 H 1 noname 0.0671 49 H5 -1.5312 -1.6551 -2.7523 H 1 noname 0.0716 50 H6 -1.1653 4.2711 -1.0288 H 1 noname 0.0702 51 H7 3.3148 2.8766 2.9060 H 1 noname 0.0657 52 H8 1.5948 -3.6005 1.9949 H 1 noname 0.0314 53 H9 -0.2374 -3.9853 1.7515 H 1 noname 0.0314 54 H10 -1.9349 -3.0945 0.9021 H 1 noname 0.0281 55 H11 -2.4359 -2.3339 -0.6272 H 1 noname 0.0281 56 H12 -1.7947 -3.9944 -0.6272 H 1 noname 0.0281 57 H13 -2.6908 -0.6294 -4.0654 H 1 noname 0.0282 58 H14 -3.7430 0.8041 -3.9864 H 1 noname 0.0282 59 H15 -2.3173 0.8041 -5.0522 H 1 noname 0.0282 60 H16 -2.0677 4.2402 -2.8774 H 1 noname 0.0324 61 H17 -2.8876 3.0956 -4.1351 H 1 noname 0.0324 62 H18 -0.8599 5.6430 2.5265 H 1 noname 0.0322 63 H19 -1.5882 5.2907 0.8207 H 1 noname 0.0322 64 H20 1.1592 3.2515 4.4427 H 1 noname 0.0280 65 H21 1.9595 4.7057 3.7999 H 1 noname 0.0280 66 H22 0.2009 4.7057 4.0750 H 1 noname 0.0280 67 H23 6.8144 0.9402 1.9953 H 1 noname 0.0314 68 H24 5.7432 2.4822 2.1928 H 1 noname 0.0314 69 H25 6.1425 -1.8017 2.3453 H 1 noname 0.0280 70 H26 5.5744 -2.4873 0.8040 H 1 noname 0.0280 71 H27 6.7534 -1.1538 0.8040 H 1 noname 0.0280 72 H28 1.3436 -5.9621 1.4403 H 1 noname 0.0234 73 H29 0.3059 -5.5500 0.0541 H 1 noname 0.0234 74 H30 2.0213 -5.0747 0.0541 H 1 noname 0.0234 75 H31 -4.5487 2.5470 -2.5531 H 1 noname 0.0376 76 H32 -3.7288 3.6916 -1.2953 H 1 noname 0.0376 77 H33 -2.8586 3.5277 1.7273 H 1 noname 0.0376 78 H34 -2.1303 3.8801 3.4331 H 1 noname 0.0376 79 H35 5.8738 0.1342 4.1035 H 1 noname 0.0234 80 H36 6.7585 1.6599 4.3438 H 1 noname 0.0234 81 H37 4.9790 1.6599 4.3027 H 1 noname 0.0234 82 H38 -5.2270 3.6907 -4.4574 H 1 noname 0.2213 83 H39 -4.4120 5.2654 1.0332 H 1 noname 0.2213 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 1 5 1 5 2 6 1 6 2 7 2 7 2 8 1 8 3 9 1 9 3 10 2 10 4 11 1 11 4 12 1 12 5 13 1 13 5 14 1 14 6 15 1 15 6 16 2 16 7 17 1 17 7 18 1 18 9 19 1 19 9 18 2 20 10 20 1 21 10 21 1 22 11 22 1 23 11 21 2 24 12 23 1 25 12 24 2 26 13 25 2 27 13 24 1 28 14 26 2 29 14 16 1 30 15 27 1 31 15 17 2 32 17 28 1 33 19 29 1 34 19 20 2 35 20 30 1 36 22 31 1 37 22 23 2 38 23 32 1 39 25 33 1 40 25 26 1 41 26 34 1 42 27 35 1 43 30 36 1 44 31 37 1 45 33 38 1 46 36 39 1 47 37 40 1 48 39 41 2 49 39 42 1 50 40 43 2 51 40 44 1 52 8 45 1 53 8 46 1 54 8 47 1 55 16 48 1 56 18 49 1 57 21 50 1 58 24 51 1 59 27 52 1 60 27 53 1 61 28 54 1 62 28 55 1 63 28 56 1 64 29 57 1 65 29 58 1 66 29 59 1 67 30 60 1 68 30 61 1 69 31 62 1 70 31 63 1 71 32 64 1 72 32 65 1 73 32 66 1 74 33 67 1 75 33 68 1 76 34 69 1 77 34 70 1 78 34 71 1 79 35 72 1 80 35 73 1 81 35 74 1 82 36 75 1 83 36 76 1 84 37 77 1 85 37 78 1 86 38 79 1 87 38 80 1 88 38 81 1 89 42 82 1 90 44 83 1 @SUBSTRUCTURE 1 noname 1