@MOLECULE 76959767 73 72 1 SMALL USER_CHARGES @ATOM 1 O1 -5.1839 4.9440 0.5699 O.2 1 noname -0.2961 2 O2 -4.1660 7.1777 -1.9355 O.3 1 noname -0.2138 3 O3 -1.9775 7.6727 -1.7405 O.2 1 noname -0.2494 4 O4 0.4132 4.7197 3.1111 O.2 1 noname -0.2985 5 N1 -3.1979 4.8787 -0.4715 N.3 1 noname -0.0713 6 N2 1.0054 6.1297 1.4697 N.3 1 noname -0.0909 7 C1 0.9721 -4.0387 -1.5093 C.3 1 noname -0.0533 8 C2 0.9874 -5.5567 -1.3188 C.3 1 noname -0.0533 9 C3 -0.3105 -3.4619 -0.9067 C.3 1 noname -0.0533 10 C4 2.2701 -6.1334 -1.9214 C.3 1 noname -0.0533 11 C5 -0.3258 -1.9439 -1.0972 C.3 1 noname -0.0533 12 C6 2.2854 -7.6514 -1.7309 C.3 1 noname -0.0533 13 C7 -1.6085 -1.3672 -0.4946 C.3 1 noname -0.0533 14 C8 3.5680 -8.2281 -2.3335 C.3 1 noname -0.0533 15 C9 -1.6238 0.1508 -0.6851 C.3 1 noname -0.0533 16 C10 3.5833 -9.7461 -2.1430 C.3 1 noname -0.0533 17 C11 -2.9064 0.7275 -0.0825 C.3 1 noname -0.0528 18 C12 4.8659 -10.3229 -2.7456 C.3 1 noname -0.0533 19 C13 -2.9217 2.2455 -0.2730 C.3 1 noname -0.0450 20 C14 4.8812 -11.8409 -2.5551 C.3 1 noname -0.0535 21 C15 -4.2043 2.8223 0.3296 C.3 1 noname 0.0212 22 C16 6.1639 -12.4176 -3.1578 C.3 1 noname -0.0561 23 C17 -4.2190 4.2708 0.1478 C.2 1 noname 0.0407 24 C18 6.1792 -13.9356 -2.9672 C.3 1 noname -0.0654 25 C19 -2.8547 6.2032 -0.1310 C.3 1 noname 0.1004 26 C20 -1.4130 6.2412 0.3799 C.3 1 noname -0.0195 27 C21 -1.2861 5.3478 1.6154 C.3 1 noname 0.0230 28 C22 -2.9758 7.0558 -1.3101 C.2 1 noname 0.1440 29 C23 0.0896 5.3841 2.1030 C.2 1 noname 0.0325 30 H1 1.0103 -3.8056 -2.5734 H 1 noname 0.0266 31 H2 1.8367 -3.6011 -1.0103 H 1 noname 0.0266 32 H3 0.1228 -5.9942 -1.8179 H 1 noname 0.0266 33 H4 0.9492 -5.7897 -0.2547 H 1 noname 0.0266 34 H5 -1.1751 -3.8995 -1.4058 H 1 noname 0.0266 35 H6 -0.3487 -3.6950 0.1574 H 1 noname 0.0266 36 H7 2.3083 -5.9004 -2.9855 H 1 noname 0.0266 37 H8 3.1347 -5.6958 -1.4224 H 1 noname 0.0266 38 H9 -0.2876 -1.7109 -2.1613 H 1 noname 0.0266 39 H10 0.5388 -1.5064 -0.5982 H 1 noname 0.0266 40 H11 1.4207 -8.0890 -2.2300 H 1 noname 0.0266 41 H12 2.2471 -7.8844 -0.6668 H 1 noname 0.0266 42 H13 -2.4731 -1.8048 -0.9936 H 1 noname 0.0266 43 H14 -1.6467 -1.6002 0.5695 H 1 noname 0.0266 44 H15 3.6062 -7.9951 -3.3977 H 1 noname 0.0266 45 H16 4.4326 -7.7906 -1.8345 H 1 noname 0.0266 46 H17 -1.5855 0.3838 -1.7492 H 1 noname 0.0266 47 H18 -0.7591 0.5884 -0.1861 H 1 noname 0.0266 48 H19 2.7187 -10.1837 -2.6421 H 1 noname 0.0266 49 H20 3.5451 -9.9792 -1.0789 H 1 noname 0.0266 50 H21 -3.7710 0.2900 -0.5815 H 1 noname 0.0267 51 H22 -2.9446 0.4945 0.9816 H 1 noname 0.0267 52 H23 4.9042 -10.0898 -3.8098 H 1 noname 0.0266 53 H24 5.7306 -9.8853 -2.2466 H 1 noname 0.0266 54 H25 -2.8835 2.4786 -1.3371 H 1 noname 0.0271 55 H26 -2.0571 2.6831 0.2261 H 1 noname 0.0271 56 H27 4.0166 -12.2784 -3.0542 H 1 noname 0.0266 57 H28 4.8430 -12.0739 -1.4910 H 1 noname 0.0266 58 H29 -5.0690 2.3847 -0.1694 H 1 noname 0.0361 59 H30 -4.2426 2.5892 1.3937 H 1 noname 0.0361 60 H31 6.2021 -12.1846 -4.2219 H 1 noname 0.0264 61 H32 7.0285 -11.9800 -2.6587 H 1 noname 0.0264 62 H33 7.0930 -14.3465 -3.3966 H 1 noname 0.0230 63 H34 5.3146 -14.3732 -3.4663 H 1 noname 0.0230 64 H35 6.1410 -14.1687 -1.9031 H 1 noname 0.0230 65 H36 -3.5260 6.5636 0.6484 H 1 noname 0.0578 66 H37 -2.6949 4.4075 -1.1541 H 1 noname 0.1318 67 H38 -1.1477 7.2652 0.6431 H 1 noname 0.0293 68 H39 -0.7417 5.8809 -0.3996 H 1 noname 0.0293 69 H40 -1.9574 5.7082 2.3949 H 1 noname 0.0361 70 H41 -1.5514 4.3239 1.3522 H 1 noname 0.0361 71 H42 -4.1975 7.3492 -2.8998 H 1 noname 0.2213 72 H43 0.7544 6.6453 0.6874 H 1 noname 0.1271 73 H44 1.9194 6.1538 1.7937 H 1 noname 0.1271 @BOND 1 1 23 2 2 2 28 1 3 2 71 1 4 3 28 2 5 4 29 2 6 5 23 1 7 25 5 1 8 5 66 1 9 6 29 1 10 6 72 1 11 6 73 1 12 7 8 1 13 7 9 1 14 7 30 1 15 7 31 1 16 8 10 1 17 8 32 1 18 8 33 1 19 9 11 1 20 9 34 1 21 9 35 1 22 10 12 1 23 10 36 1 24 10 37 1 25 11 13 1 26 11 38 1 27 11 39 1 28 12 14 1 29 12 40 1 30 12 41 1 31 13 15 1 32 13 42 1 33 13 43 1 34 14 16 1 35 14 44 1 36 14 45 1 37 15 17 1 38 15 46 1 39 15 47 1 40 16 18 1 41 16 48 1 42 16 49 1 43 17 19 1 44 17 50 1 45 17 51 1 46 18 20 1 47 18 52 1 48 18 53 1 49 19 21 1 50 19 54 1 51 19 55 1 52 20 22 1 53 20 56 1 54 20 57 1 55 21 23 1 56 21 58 1 57 21 59 1 58 22 24 1 59 22 60 1 60 22 61 1 61 24 62 1 62 24 63 1 63 24 64 1 64 25 26 1 65 25 28 1 66 25 65 1 67 26 27 1 68 26 67 1 69 26 68 1 70 27 29 1 71 27 69 1 72 27 70 1 @SUBSTRUCTURE 1 noname 1