@MOLECULE DB01216 63 66 1 SMALL USER_CHARGES @ATOM 1 O1 2.9637 2.8321 -2.8688 O.2 1 noname -0.2992 2 C1 2.3646 2.6695 -1.7839 C.2 1 noname 0.0133 3 N1 1.5852 1.4520 -1.4725 N.3 1 noname -0.0780 4 C2 2.3750 3.6531 -0.7298 C.2 1 noname 0.0175 5 C3 0.3060 1.6532 -0.7308 C.3 1 noname 0.0234 6 C4 1.4810 3.6299 0.2787 C.2 1 noname -0.0352 7 C5 0.4148 2.6608 0.4932 C.3 1 noname 0.0048 8 C6 -0.1747 0.2236 -0.3543 C.3 1 noname -0.0362 9 C7 0.5724 2.0116 1.9254 C.3 1 noname -0.0278 10 C8 -0.9255 3.4297 0.5059 C.3 1 noname -0.0543 11 C9 0.7793 -0.3551 0.7132 C.3 1 noname -0.0483 12 C10 0.9632 0.4801 2.0248 C.3 1 noname -0.0342 13 C11 0.9888 2.8971 3.1730 C.3 1 noname -0.0487 14 C12 2.3973 0.3148 2.5781 C.3 1 noname -0.0321 15 C13 2.3532 2.5344 3.8413 C.3 1 noname -0.0465 16 C14 2.5089 0.9972 3.9443 C.3 1 noname -0.0183 17 C15 2.8687 -1.0986 2.9088 C.3 1 noname -0.0489 18 C16 3.8591 0.5168 4.4357 C.3 1 noname 0.0383 19 C17 1.3762 0.3982 4.7805 C.3 1 noname -0.0586 20 C18 3.9907 -0.9203 3.9251 C.3 1 noname -0.0413 21 C19 3.8741 0.5178 5.8956 C.2 1 noname 0.0405 22 O2 4.7057 1.2189 6.5116 O.2 1 noname -0.2953 23 N2 2.9965 -0.2328 6.5753 N.3 1 noname -0.0756 24 C20 3.0110 -0.2318 7.9852 C.3 1 noname 0.0169 25 C21 1.9167 -1.1651 8.5072 C.3 1 noname -0.0469 26 C22 2.7576 1.1876 8.4969 C.3 1 noname -0.0469 27 C23 4.3746 -0.7170 8.4815 C.3 1 noname -0.0469 28 H1 1.9077 0.5361 -1.7503 H 1 noname 0.1316 29 H2 3.1029 4.4635 -0.6931 H 1 noname 0.0671 30 H3 -0.4023 2.1397 -1.4014 H 1 noname 0.0478 31 H4 1.6315 4.4568 0.9728 H 1 noname 0.0584 32 H5 -1.1509 0.3289 0.1190 H 1 noname 0.0283 33 H6 -0.0646 -0.3955 -1.2446 H 1 noname 0.0283 34 H7 -0.5084 2.0064 2.0668 H 1 noname 0.0315 35 H8 -1.2333 3.6064 1.5365 H 1 noname 0.0240 36 H9 -0.8014 4.3846 -0.0049 H 1 noname 0.0240 37 H10 -1.6871 2.8407 -0.0049 H 1 noname 0.0240 38 H11 0.3148 -1.2900 1.0267 H 1 noname 0.0270 39 H12 1.7594 -0.3667 0.2362 H 1 noname 0.0270 40 H13 0.2563 0.0435 2.7303 H 1 noname 0.0309 41 H14 1.1219 3.9074 2.7862 H 1 noname 0.0270 42 H15 0.2372 2.7009 3.9377 H 1 noname 0.0270 43 H16 3.0023 0.7167 1.7654 H 1 noname 0.0311 44 H17 3.1356 2.8793 3.1654 H 1 noname 0.0272 45 H18 2.3118 2.9097 4.8638 H 1 noname 0.0272 46 H19 2.0481 -1.6126 3.4094 H 1 noname 0.0270 47 H20 3.3061 -1.5218 2.0045 H 1 noname 0.0270 48 H21 4.6771 1.1664 4.1245 H 1 noname 0.0403 49 H22 1.6037 0.5185 5.8397 H 1 noname 0.0236 50 H23 0.4429 0.9114 4.5488 H 1 noname 0.0236 51 H24 1.2751 -0.6621 4.5488 H 1 noname 0.0236 52 H25 3.7855 -1.5885 4.7614 H 1 noname 0.0274 53 H26 4.9358 -0.9948 3.3872 H 1 noname 0.0274 54 H27 2.3417 -0.7844 6.0393 H 1 noname 0.1315 55 H28 1.9236 -1.1592 9.5971 H 1 noname 0.0249 56 H29 0.9460 -0.8233 8.1481 H 1 noname 0.0249 57 H30 2.1010 -2.1776 8.1481 H 1 noname 0.0249 58 H31 2.7578 1.1864 9.5868 H 1 noname 0.0249 59 H32 3.5433 1.8503 8.1341 H 1 noname 0.0249 60 H33 1.7910 1.5374 8.1341 H 1 noname 0.0249 61 H34 4.3843 -0.7205 9.5714 H 1 noname 0.0249 62 H35 4.5570 -1.7266 8.1133 H 1 noname 0.0249 63 H36 5.1537 -0.0496 8.1133 H 1 noname 0.0249 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 5 3 1 5 4 6 2 6 5 7 1 7 5 8 1 8 6 7 1 9 7 9 1 10 7 10 1 11 8 11 1 12 9 12 1 13 9 13 1 14 12 11 1 15 12 14 1 16 13 15 1 17 14 16 1 18 14 17 1 19 15 16 1 20 16 18 1 21 16 19 1 22 17 20 1 23 18 21 1 24 18 20 1 25 21 22 2 26 21 23 1 27 23 24 1 28 24 25 1 29 24 26 1 30 24 27 1 31 3 28 1 32 4 29 1 33 5 30 1 34 6 31 1 35 8 32 1 36 8 33 1 37 9 34 1 38 10 35 1 39 10 36 1 40 10 37 1 41 11 38 1 42 11 39 1 43 12 40 1 44 13 41 1 45 13 42 1 46 14 43 1 47 15 44 1 48 15 45 1 49 17 46 1 50 17 47 1 51 18 48 1 52 19 49 1 53 19 50 1 54 19 51 1 55 20 52 1 56 20 53 1 57 23 54 1 58 25 55 1 59 25 56 1 60 25 57 1 61 26 58 1 62 26 59 1 63 26 60 1 64 27 61 1 65 27 62 1 66 27 63 1 @SUBSTRUCTURE 1 noname 1