@MOLECULE 71586914 72 73 1 SMALL USER_CHARGES @ATOM 1 O1 0.5805 6.4732 -0.9372 O.3 1 noname 0.0000 2 O2 2.0407 3.3780 -0.4951 O.3 1 noname 0.0000 3 N1 0.4944 9.6041 -3.0921 N.3 1 noname 0.0000 4 C1 0.8316 -0.3531 3.6793 C.3 1 noname 0.0000 5 C2 -0.8097 -0.6666 5.9114 C.3 1 noname 0.0000 6 C3 -0.2784 0.2005 4.6790 C.3 1 noname 0.0000 7 C4 1.0832 0.7025 2.6121 C.2 1 noname 0.0000 8 C5 2.1534 -0.6791 4.4568 C.3 1 noname 0.0000 9 C6 0.4748 -1.6908 2.9101 C.3 1 noname 0.0000 10 C7 -1.8908 0.0973 6.7014 C.3 1 noname 0.0000 11 C8 0.2421 -0.8379 7.0220 C.3 1 noname 0.0000 12 C9 -1.3932 -2.0570 5.4816 C.3 1 noname 0.0000 13 C10 0.3527 0.7305 1.3756 C.2 1 noname 0.0000 14 C11 2.0937 1.7092 2.7735 C.2 1 noname 0.0000 15 C12 0.1664 8.6336 -1.9839 C.3 1 noname 0.0000 16 C13 -0.2661 10.9156 -3.0958 C.3 1 noname 0.0000 17 C14 1.9467 10.0005 -2.8524 C.3 1 noname 0.0000 18 C15 0.0594 8.9018 -4.3732 C.3 1 noname 0.0000 19 C16 0.6926 1.5893 0.3332 C.2 1 noname 0.0000 20 C17 2.4262 2.5871 1.7317 C.2 1 noname 0.0000 21 C18 0.9547 7.2783 -1.9831 C.3 1 noname 0.0000 22 C19 1.7232 2.5249 0.5097 C.2 1 noname 0.0000 23 C20 -0.0016 11.9540 -4.1742 C.2 1 noname 0.0000 24 C21 1.4689 5.4680 -1.3133 C.3 1 noname 0.0000 25 C22 1.1869 4.4749 -0.2392 C.3 1 noname 0.0000 26 C23 -0.7057 13.1781 -4.1848 C.2 1 noname 0.0000 27 C24 0.9625 11.7301 -5.2090 C.2 1 noname 0.0000 28 C25 -0.4441 14.1257 -5.1941 C.2 1 noname 0.0000 29 C26 1.2173 12.6653 -6.2008 C.2 1 noname 0.0000 30 C27 0.5114 13.8703 -6.1954 C.2 1 noname 0.0000 31 H1 -1.1451 0.4781 4.0686 H 1 noname 0.0000 32 H2 0.0619 1.1944 5.0411 H 1 noname 0.0000 33 H3 2.9842 -0.8448 3.7736 H 1 noname 0.0000 34 H4 2.0508 -1.5683 5.0924 H 1 noname 0.0000 35 H5 2.4632 0.1202 5.1297 H 1 noname 0.0000 36 H6 1.0811 -1.8028 2.0188 H 1 noname 0.0000 37 H7 -0.5525 -1.6764 2.5819 H 1 noname 0.0000 38 H8 0.6456 -2.6104 3.4743 H 1 noname 0.0000 39 H9 -1.8983 -2.6128 6.2718 H 1 noname 0.0000 40 H10 -2.1153 -1.9277 4.6823 H 1 noname 0.0000 41 H11 -0.6352 -2.7352 5.1208 H 1 noname 0.0000 42 H12 -2.2341 -0.5165 7.5341 H 1 noname 0.0000 43 H13 -2.7311 0.3210 6.0442 H 1 noname 0.0000 44 H14 -0.1778 -1.4355 7.8311 H 1 noname 0.0000 45 H15 0.5290 0.1415 7.4049 H 1 noname 0.0000 46 H16 1.1200 -1.3409 6.6166 H 1 noname 0.0000 47 H17 -1.4714 1.0276 7.0845 H 1 noname 0.0000 48 H18 -0.4193 0.0931 1.1935 H 1 noname 0.0000 49 H19 2.6253 1.8031 3.6297 H 1 noname 0.0000 50 H20 -0.9046 8.4310 -1.9835 H 1 noname 0.0000 51 H21 0.4041 9.1063 -1.0309 H 1 noname 0.0000 52 H22 -1.3361 10.7154 -3.0389 H 1 noname 0.0000 53 H23 -0.0470 11.4389 -2.1651 H 1 noname 0.0000 54 H24 2.2618 10.7075 -3.6198 H 1 noname 0.0000 55 H25 2.0393 10.4647 -1.8706 H 1 noname 0.0000 56 H26 2.5775 9.1126 -2.8954 H 1 noname 0.0000 57 H27 0.2655 9.5454 -5.2284 H 1 noname 0.0000 58 H28 -1.0089 8.6902 -4.3268 H 1 noname 0.0000 59 H29 0.6105 7.9675 -4.4804 H 1 noname 0.0000 60 H30 0.1804 1.5428 -0.5696 H 1 noname 0.0000 61 H31 3.1846 3.2764 1.8630 H 1 noname 0.0000 62 H32 0.7806 6.7561 -2.9239 H 1 noname 0.0000 63 H33 2.0284 7.4626 -1.9462 H 1 noname 0.0000 64 H34 1.1662 5.0572 -2.2765 H 1 noname 0.0000 65 H35 2.5098 5.7870 -1.3660 H 1 noname 0.0000 66 H36 0.1485 4.1506 -0.3077 H 1 noname 0.0000 67 H37 1.4050 4.8631 0.7557 H 1 noname 0.0000 68 H38 -1.4109 13.3808 -3.4561 H 1 noname 0.0000 69 H39 1.5150 10.8796 -5.2802 H 1 noname 0.0000 70 H40 -0.9585 15.0089 -5.1938 H 1 noname 0.0000 71 H41 1.9127 12.4687 -6.9217 H 1 noname 0.0000 72 H42 0.7017 14.5546 -6.9259 H 1 noname 0.0000 @BOND 1 1 21 1 2 1 24 1 3 2 22 1 4 2 25 1 5 3 15 1 6 3 16 1 7 3 17 1 8 3 18 1 9 4 6 1 10 4 7 1 11 4 8 1 12 4 9 1 13 5 6 1 14 5 10 1 15 5 11 1 16 5 12 1 17 6 31 1 18 6 32 1 19 7 13 2 20 7 14 1 21 8 33 1 22 8 34 1 23 8 35 1 24 9 36 1 25 9 37 1 26 9 38 1 27 10 42 1 28 10 43 1 29 10 47 1 30 11 44 1 31 11 45 1 32 11 46 1 33 12 39 1 34 12 40 1 35 12 41 1 36 13 19 1 37 13 48 1 38 14 20 2 39 14 49 1 40 15 21 1 41 15 50 1 42 15 51 1 43 16 23 1 44 16 52 1 45 16 53 1 46 17 54 1 47 17 55 1 48 17 56 1 49 18 57 1 50 18 58 1 51 18 59 1 52 19 22 2 53 19 60 1 54 20 22 1 55 20 61 1 56 21 62 1 57 21 63 1 58 23 26 2 59 23 27 1 60 24 25 1 61 24 64 1 62 24 65 1 63 25 66 1 64 25 67 1 65 26 28 1 66 26 68 1 67 27 29 2 68 27 69 1 69 28 30 2 70 28 70 1 71 29 30 1 72 29 71 1 73 30 72 1 @SUBSTRUCTURE 1 noname 1