@MOLECULE 76959037 61 60 1 SMALL USER_CHARGES @ATOM 1 O1 -3.2927 3.6407 -0.1559 O.2 1 noname -0.2961 2 O2 0.6671 3.9401 -1.6893 O.3 1 noname -0.2138 3 O3 1.5041 5.3622 -0.1565 O.2 1 noname -0.2494 4 O4 -2.9317 6.8090 3.9050 O.2 1 noname -0.2985 5 N1 -1.1773 3.4793 0.5737 N.3 1 noname -0.0713 6 N2 -0.7755 7.2183 3.4399 N.3 1 noname -0.0909 7 C1 1.3607 -3.4898 0.9955 C.3 1 noname -0.0533 8 C2 1.2594 -5.0103 0.8582 C.3 1 noname -0.0533 9 C3 0.0359 -2.8504 0.5746 C.3 1 noname -0.0533 10 C4 2.5842 -5.6496 1.2791 C.3 1 noname -0.0533 11 C5 0.1371 -1.3300 0.7118 C.3 1 noname -0.0533 12 C6 2.4830 -7.1701 1.1419 C.3 1 noname -0.0533 13 C7 -1.1876 -0.6906 0.2909 C.3 1 noname -0.0528 14 C8 3.8077 -7.8095 1.5628 C.3 1 noname -0.0533 15 C9 -1.0864 0.8299 0.4281 C.3 1 noname -0.0450 16 C10 3.7065 -9.3300 1.4255 C.3 1 noname -0.0535 17 C11 -2.4111 1.4693 0.0072 C.3 1 noname 0.0212 18 C12 5.0312 -9.9693 1.8464 C.3 1 noname -0.0561 19 C13 -2.3146 2.9202 0.1382 C.2 1 noname 0.0407 20 C14 -0.8151 4.7708 0.1388 C.3 1 noname 0.1004 21 C15 4.9300 -11.4898 1.7092 C.3 1 noname -0.0654 22 C16 -0.7046 5.6594 1.2919 C.3 1 noname -0.0195 23 C17 -2.0505 5.7242 2.0167 C.3 1 noname 0.0230 24 C18 0.5308 4.7060 -0.5860 C.2 1 noname 0.1440 25 C19 -1.9400 6.6129 3.1698 C.2 1 noname 0.0325 26 H1 1.5751 -3.2321 2.0326 H 1 noname 0.0266 27 H2 2.1620 -3.1198 0.3559 H 1 noname 0.0266 28 H3 0.4581 -5.3803 1.4977 H 1 noname 0.0266 29 H4 1.0449 -5.2680 -0.1789 H 1 noname 0.0266 30 H5 -0.7655 -3.2204 1.2141 H 1 noname 0.0266 31 H6 -0.1786 -3.1082 -0.4626 H 1 noname 0.0266 32 H7 2.7987 -5.3919 2.3163 H 1 noname 0.0266 33 H8 3.3856 -5.2797 0.6396 H 1 noname 0.0266 34 H9 0.3516 -1.0722 1.7489 H 1 noname 0.0266 35 H10 0.9385 -0.9600 0.0723 H 1 noname 0.0266 36 H11 1.6816 -7.5401 1.7814 H 1 noname 0.0266 37 H12 2.2685 -7.4278 0.1047 H 1 noname 0.0266 38 H13 -1.9890 -1.0606 0.9304 H 1 noname 0.0267 39 H14 -1.4021 -0.9483 -0.7463 H 1 noname 0.0267 40 H15 4.0222 -7.5518 2.5999 H 1 noname 0.0266 41 H16 4.6091 -7.4395 0.9233 H 1 noname 0.0266 42 H17 -0.8719 1.0876 1.4653 H 1 noname 0.0271 43 H18 -0.2850 1.1999 -0.2114 H 1 noname 0.0271 44 H19 2.9051 -9.6999 2.0651 H 1 noname 0.0266 45 H20 3.4920 -9.5877 0.3884 H 1 noname 0.0266 46 H21 -3.2125 1.0993 0.6468 H 1 noname 0.0361 47 H22 -2.6256 1.2115 -1.0299 H 1 noname 0.0361 48 H23 5.2457 -9.7116 2.8836 H 1 noname 0.0264 49 H24 5.8326 -9.5993 1.2069 H 1 noname 0.0264 50 H25 -1.5764 5.1518 -0.5419 H 1 noname 0.0578 51 H26 5.8738 -11.9453 2.0091 H 1 noname 0.0230 52 H27 4.1286 -11.8598 2.3487 H 1 noname 0.0230 53 H28 4.7155 -11.7475 0.6721 H 1 noname 0.0230 54 H29 -0.6034 2.9957 1.1881 H 1 noname 0.1318 55 H30 -0.4246 6.6578 0.9557 H 1 noname 0.0293 56 H31 0.0567 5.2784 1.9726 H 1 noname 0.0293 57 H32 -2.8118 6.1052 1.3359 H 1 noname 0.0361 58 H33 -2.3305 4.7259 2.3529 H 1 noname 0.0361 59 H34 1.5350 3.5381 -1.9026 H 1 noname 0.2213 60 H35 -0.0060 7.0662 2.8693 H 1 noname 0.1271 61 H36 -0.7021 7.8088 4.2060 H 1 noname 0.1271 @BOND 1 1 19 2 2 2 24 1 3 2 59 1 4 3 24 2 5 4 25 2 6 5 19 1 7 20 5 1 8 5 54 1 9 6 25 1 10 6 60 1 11 6 61 1 12 7 8 1 13 7 9 1 14 7 26 1 15 7 27 1 16 8 10 1 17 8 28 1 18 8 29 1 19 9 11 1 20 9 30 1 21 9 31 1 22 10 12 1 23 10 32 1 24 10 33 1 25 11 13 1 26 11 34 1 27 11 35 1 28 12 14 1 29 12 36 1 30 12 37 1 31 13 15 1 32 13 38 1 33 13 39 1 34 14 16 1 35 14 40 1 36 14 41 1 37 15 17 1 38 15 42 1 39 15 43 1 40 16 18 1 41 16 44 1 42 16 45 1 43 17 19 1 44 17 46 1 45 17 47 1 46 18 21 1 47 18 48 1 48 18 49 1 49 20 22 1 50 20 24 1 51 20 50 1 52 21 51 1 53 21 52 1 54 21 53 1 55 22 23 1 56 22 55 1 57 22 56 1 58 23 25 1 59 23 57 1 60 23 58 1 @SUBSTRUCTURE 1 noname 1