@MOLECULE 72710702 67 71 1 SMALL USER_CHARGES @ATOM 1 O1 0.0421 -0.6217 -4.3159 O.3 1 noname -0.3407 2 O2 -2.0415 -2.5975 -4.4472 O.3 1 noname -0.2004 3 O3 -0.5166 -1.9000 -1.0303 O.3 1 noname -0.3874 4 O4 1.0040 -3.5640 -2.9155 O.3 1 noname -0.3848 5 O5 0.5765 -2.0554 -6.0844 O.3 1 noname -0.1836 6 O6 -0.8326 1.8801 -2.8123 O.3 1 noname -0.2048 7 O7 -4.1297 -2.4403 -4.9863 O.2 1 noname -0.2567 8 O8 1.7656 -0.1812 -6.5208 O.2 1 noname -0.2559 9 O9 -1.7954 3.3762 -1.4455 O.2 1 noname -0.2571 10 O10 -3.4208 3.1029 -4.2511 O.3 1 noname -0.2693 11 O11 -5.5047 -0.7738 -3.5140 O.3 1 noname -0.2693 12 O12 -1.9751 1.1987 -8.3439 O.3 1 noname -0.2729 13 O13 -2.5278 3.3928 -6.8023 O.3 1 noname -0.2632 14 O14 -6.1548 -1.1623 -0.9947 O.3 1 noname -0.2632 15 O15 -4.9407 0.2869 1.0086 O.3 1 noname -0.2729 16 O16 -0.3594 -3.9389 -10.6607 O.3 1 noname -0.2730 17 O17 2.1213 0.1079 -11.4946 O.3 1 noname -0.2730 18 O18 0.7932 -2.1462 -12.4559 O.3 1 noname -0.2637 19 C1 -1.2477 -2.7445 -3.2561 C.3 1 noname 0.1269 20 C2 -1.0489 -1.5091 -2.2972 C.3 1 noname 0.1122 21 C3 0.0023 -0.4933 -2.8829 C.3 1 noname 0.1133 22 C4 0.0931 -3.1402 -3.9193 C.3 1 noname 0.1348 23 C5 0.6635 -1.8960 -4.6785 C.3 1 noname 0.1957 24 C6 0.0896 0.9258 -2.2897 C.3 1 noname 0.0858 25 C7 -3.0789 -1.7900 -4.7670 C.2 1 noname 0.0945 26 C8 -2.9336 -0.4309 -5.1961 C.2 1 noname 0.0142 27 C9 -3.1962 0.7074 -4.3593 C.2 1 noname 0.0357 28 C10 1.1546 -1.1901 -6.9593 C.2 1 noname 0.0958 29 C11 -1.8862 2.2839 -2.0575 C.2 1 noname 0.0931 30 C12 -3.6069 0.6500 -2.9785 C.2 1 noname 0.0356 31 C13 -3.0060 1.4107 -1.9159 C.2 1 noname 0.0142 32 C14 -2.5533 -0.2492 -6.5502 C.2 1 noname 0.0216 33 C15 -3.0809 1.9941 -4.9511 C.2 1 noname 0.0619 34 C16 1.0566 -1.4486 -8.3425 C.2 1 noname 0.0002 35 C17 -4.7131 -0.1657 -2.6220 C.2 1 noname 0.0619 36 C18 -3.4643 1.2621 -0.5840 C.2 1 noname 0.0215 37 C19 -2.3925 1.0407 -7.0766 C.2 1 noname 0.0496 38 C20 -2.6547 2.1553 -6.2764 C.2 1 noname 0.0709 39 C21 -5.1342 -0.3227 -1.2946 C.2 1 noname 0.0708 40 C22 -4.5157 0.3968 -0.2701 C.2 1 noname 0.0496 41 C23 1.6390 -0.5480 -9.2656 C.2 1 noname 0.0183 42 C24 0.3813 -2.5983 -8.8328 C.2 1 noname 0.0183 43 C25 0.2919 -2.8333 -10.2163 C.2 1 noname 0.0480 44 C26 1.5498 -0.7820 -10.6456 C.2 1 noname 0.0480 45 C27 0.8764 -1.9243 -11.1219 C.2 1 noname 0.0674 46 H1 -1.6831 -3.5841 -2.7009 H 1 noname 0.0668 47 H2 -2.0326 -1.1123 -2.0648 H 1 noname 0.0657 48 H3 0.9819 -0.8287 -2.5306 H 1 noname 0.0657 49 H4 -0.0548 -3.9823 -4.6029 H 1 noname 0.0683 50 H5 1.7305 -1.8289 -4.4601 H 1 noname 0.0957 51 H6 0.0134 0.8130 -1.2086 H 1 noname 0.0601 52 H7 1.0851 1.3260 -2.4614 H 1 noname 0.0601 53 H8 -1.0726 -2.6156 -0.6698 H 1 noname 0.2106 54 H9 0.5570 -4.3204 -2.4880 H 1 noname 0.2108 55 H10 -2.3632 -1.0449 -7.1643 H 1 noname 0.0659 56 H11 -3.0245 1.7595 0.1886 H 1 noname 0.0659 57 H12 2.1361 0.2916 -8.9443 H 1 noname 0.0659 58 H13 -0.0547 -3.2806 -8.1965 H 1 noname 0.0659 59 H14 -3.2012 3.8948 -4.7821 H 1 noname 0.2183 60 H15 -5.0311 -0.7774 -4.3542 H 1 noname 0.2183 61 H16 -1.8311 0.3196 -8.7524 H 1 noname 0.2183 62 H17 -2.2227 3.3234 -7.7310 H 1 noname 0.2184 63 H18 -6.3150 -1.1494 -0.0280 H 1 noname 0.2184 64 H19 -4.4084 0.8774 1.5817 H 1 noname 0.2183 65 H20 -0.6970 -4.4490 -9.8950 H 1 noname 0.2183 66 H21 1.9790 -0.1849 -12.4190 H 1 noname 0.2183 67 H22 0.2976 -2.9758 -12.6188 H 1 noname 0.2184 @BOND 1 1 21 1 2 1 23 1 3 2 19 1 4 2 25 1 5 20 3 1 6 3 53 1 7 22 4 1 8 4 54 1 9 23 5 1 10 5 28 1 11 6 24 1 12 6 29 1 13 7 25 2 14 8 28 2 15 9 29 2 16 10 33 1 17 10 59 1 18 11 35 1 19 11 60 1 20 12 37 1 21 12 61 1 22 13 38 1 23 13 62 1 24 14 39 1 25 14 63 1 26 15 40 1 27 15 64 1 28 16 43 1 29 16 65 1 30 17 44 1 31 17 66 1 32 18 45 1 33 18 67 1 34 19 20 1 35 19 22 1 36 19 46 1 37 20 21 1 38 20 47 1 39 21 24 1 40 21 48 1 41 22 23 1 42 22 49 1 43 23 50 1 44 24 51 1 45 24 52 1 46 25 26 1 47 26 27 1 48 26 32 2 49 27 30 1 50 27 33 2 51 28 34 1 52 29 31 1 53 30 31 1 54 30 35 2 55 31 36 2 56 32 37 1 57 32 55 1 58 33 38 1 59 34 41 2 60 34 42 1 61 35 39 1 62 36 40 1 63 36 56 1 64 37 38 2 65 39 40 2 66 41 44 1 67 41 57 1 68 42 43 2 69 42 58 1 70 43 45 1 71 44 45 2 @SUBSTRUCTURE 1 noname 1