@MOLECULE 76970017 48 47 1 SMALL USER_CHARGES @ATOM 1 O1 -1.1826 2.0363 0.4510 O.2 1 noname -0.2961 2 O2 -0.0446 4.3032 -1.9716 O.3 1 noname -0.2138 3 O3 2.1380 4.7754 -1.6788 O.2 1 noname -0.2494 4 O4 4.3258 1.6644 3.2950 O.3 1 noname -0.2189 5 O5 4.9106 3.1013 1.6623 O.2 1 noname -0.2559 6 N1 0.8439 1.9711 -0.5095 N.3 1 noname -0.0713 7 C1 2.3868 -2.7662 -0.7407 C.3 1 noname -0.0533 8 C2 2.3820 -4.2873 -0.5761 C.3 1 noname -0.0533 9 C3 1.0853 -2.1885 -0.1810 C.3 1 noname -0.0528 10 C4 3.6835 -4.8650 -1.1358 C.3 1 noname -0.0533 11 C5 1.0902 -0.6674 -0.3456 C.3 1 noname -0.0450 12 C6 3.6786 -6.3861 -0.9712 C.3 1 noname -0.0535 13 C7 -0.2113 -0.0897 0.2141 C.3 1 noname 0.0212 14 C8 4.9801 -6.9639 -1.5309 C.3 1 noname -0.0561 15 C9 -0.2066 1.3619 0.0570 C.2 1 noname 0.0407 16 C10 1.1836 3.2866 -0.1323 C.3 1 noname 0.1004 17 C11 2.6034 3.3031 0.4376 C.3 1 noname -0.0184 18 C12 4.9752 -8.4850 -1.3663 C.3 1 noname -0.0654 19 C13 2.6723 2.3877 1.6616 C.3 1 noname 0.0355 20 C14 1.1179 4.1601 -1.3003 C.2 1 noname 0.1440 21 C15 4.0272 2.4035 2.2055 C.2 1 noname 0.1348 22 H1 2.4705 -2.5154 -1.7982 H 1 noname 0.0266 23 H2 3.2338 -2.3449 -0.1993 H 1 noname 0.0266 24 H3 1.5350 -4.7086 -1.1176 H 1 noname 0.0266 25 H4 2.2983 -4.5381 0.4813 H 1 noname 0.0266 26 H5 0.2384 -2.6098 -0.7225 H 1 noname 0.0267 27 H6 1.0017 -2.4393 0.8764 H 1 noname 0.0267 28 H7 3.7672 -4.6143 -2.1933 H 1 noname 0.0266 29 H8 4.5305 -4.4437 -0.5944 H 1 noname 0.0266 30 H9 1.1739 -0.4166 -1.4031 H 1 noname 0.0271 31 H10 1.9372 -0.2460 0.1958 H 1 noname 0.0271 32 H11 2.8316 -6.8075 -1.5127 H 1 noname 0.0266 33 H12 3.5949 -6.6369 0.0862 H 1 noname 0.0266 34 H13 -1.0583 -0.5110 -0.3274 H 1 noname 0.0361 35 H14 -0.2950 -0.3404 1.2715 H 1 noname 0.0361 36 H15 5.0638 -6.7131 -2.5884 H 1 noname 0.0264 37 H16 5.8271 -6.5425 -0.9895 H 1 noname 0.0264 38 H17 0.4839 3.6395 0.6252 H 1 noname 0.0578 39 H18 1.3706 1.5072 -1.1790 H 1 noname 0.1318 40 H19 2.8661 4.3200 0.7292 H 1 noname 0.0293 41 H20 3.3032 2.9501 -0.3199 H 1 noname 0.0293 42 H21 5.9024 -8.8965 -1.7651 H 1 noname 0.0230 43 H22 4.1282 -8.9063 -1.9078 H 1 noname 0.0230 44 H23 4.8915 -8.7357 -0.3089 H 1 noname 0.0230 45 H24 1.9726 2.7407 2.4192 H 1 noname 0.0373 46 H25 2.4097 1.3708 1.3701 H 1 noname 0.0373 47 H26 -0.0352 4.4914 -2.9333 H 1 noname 0.2213 48 H27 5.0237 1.9642 3.9143 H 1 noname 0.2213 @BOND 1 1 15 2 2 2 20 1 3 2 47 1 4 3 20 2 5 4 21 1 6 4 48 1 7 5 21 2 8 6 15 1 9 16 6 1 10 6 39 1 11 7 8 1 12 7 9 1 13 7 22 1 14 7 23 1 15 8 10 1 16 8 24 1 17 8 25 1 18 9 11 1 19 9 26 1 20 9 27 1 21 10 12 1 22 10 28 1 23 10 29 1 24 11 13 1 25 11 30 1 26 11 31 1 27 12 14 1 28 12 32 1 29 12 33 1 30 13 15 1 31 13 34 1 32 13 35 1 33 14 18 1 34 14 36 1 35 14 37 1 36 16 17 1 37 16 20 1 38 16 38 1 39 17 19 1 40 17 40 1 41 17 41 1 42 18 42 1 43 18 43 1 44 18 44 1 45 19 21 1 46 19 45 1 47 19 46 1 @SUBSTRUCTURE 1 noname 1