@MOLECULE DB01359 50 51 1 SMALL USER_CHARGES @ATOM 1 O1 2.0653 -1.0033 -0.8544 O.3 1 noname -0.2731 2 C1 1.4995 -0.1465 0.0222 C.2 1 noname -0.0049 3 C2 2.7653 -0.2698 -1.8485 C.3 1 noname 0.0806 4 C3 0.1689 0.3474 -0.2060 C.2 1 noname -0.0261 5 C4 2.2204 0.2752 1.1836 C.2 1 noname -0.0323 6 C5 3.4066 -1.2408 -2.8419 C.3 1 noname 0.0904 7 C6 -0.4572 1.2590 0.7116 C.2 1 noname -0.0552 8 C7 -0.5210 -0.1877 -1.4073 C.3 1 noname 0.0243 9 C8 1.5737 1.1966 2.0708 C.2 1 noname -0.0603 10 O2 4.1066 -0.5072 -3.8360 O.3 1 noname -0.3892 11 C9 4.3832 -2.1567 -2.1016 C.3 1 noname 0.0241 12 C10 0.2527 1.7008 1.8677 C.2 1 noname -0.0738 13 C11 -1.3017 -1.4561 -1.0789 C.3 1 noname -0.0463 14 C12 -1.5528 0.6978 -2.1320 C.3 1 noname -0.0463 15 N1 4.9960 -3.0846 -3.0508 N.3 1 noname -0.3093 16 C13 -2.0704 -1.6665 -2.3745 C.3 1 noname -0.0527 17 C14 -2.4228 -0.2782 -2.9206 C.3 1 noname -0.0527 18 C15 5.9292 -3.9599 -2.3434 C.3 1 noname 0.0099 19 C16 6.5705 -4.9309 -3.3368 C.3 1 noname -0.0474 20 C17 7.0188 -3.1145 -1.6809 C.3 1 noname -0.0474 21 C18 5.1750 -4.7502 -1.2723 C.3 1 noname -0.0474 22 H1 2.0034 0.3016 -2.3787 H 1 noname 0.0599 23 H2 3.5647 0.2482 -1.3187 H 1 noname 0.0599 24 H3 3.2265 -0.0925 1.3853 H 1 noname 0.0650 25 H4 2.6527 -1.8150 -3.3804 H 1 noname 0.0638 26 H5 -1.4713 1.6155 0.5306 H 1 noname 0.0626 27 H6 0.3594 -0.3070 -2.0387 H 1 noname 0.0353 28 H7 2.1188 1.5340 2.9524 H 1 noname 0.0623 29 H8 4.7018 0.1165 -3.4138 H 1 noname 0.2106 30 H9 5.1946 -1.5350 -1.7232 H 1 noname 0.0455 31 H10 3.8013 -2.7710 -1.4144 H 1 noname 0.0455 32 H11 -0.1987 2.3998 2.5717 H 1 noname 0.0622 33 H12 -0.5954 -2.2774 -0.9582 H 1 noname 0.0273 34 H13 -2.0149 -1.2296 -0.2862 H 1 noname 0.0273 35 H14 -2.1836 1.1644 -1.3754 H 1 noname 0.0273 36 H15 -1.0164 1.3165 -2.8514 H 1 noname 0.0273 37 H16 4.8043 -3.1160 -4.0420 H 1 noname 0.1228 38 H17 -1.3849 -2.1312 -3.0832 H 1 noname 0.0267 39 H18 -3.0061 -2.1624 -2.1163 H 1 noname 0.0267 40 H19 -3.4624 -0.0747 -2.6636 H 1 noname 0.0267 41 H20 -2.1011 -0.2396 -3.9613 H 1 noname 0.0267 42 H21 7.0905 -5.7182 -2.7912 H 1 noname 0.0249 43 H22 5.7963 -5.3735 -3.9635 H 1 noname 0.0249 44 H23 7.2816 -4.3926 -3.9635 H 1 noname 0.0249 45 H24 6.9260 -3.1865 -0.5972 H 1 noname 0.0249 46 H25 7.9990 -3.4805 -1.9867 H 1 noname 0.0249 47 H26 6.9078 -2.0742 -1.9867 H 1 noname 0.0249 48 H27 5.4926 -4.4174 -0.2841 H 1 noname 0.0249 49 H28 4.1037 -4.5837 -1.3848 H 1 noname 0.0249 50 H29 5.3914 -5.8126 -1.3848 H 1 noname 0.0249 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 1 6 4 7 1 7 4 8 1 8 5 9 2 9 6 10 1 10 6 11 1 11 7 12 2 12 8 13 1 13 8 14 1 14 9 12 1 15 11 15 1 16 13 16 1 17 14 17 1 18 15 18 1 19 16 17 1 20 18 19 1 21 18 20 1 22 18 21 1 23 3 22 1 24 3 23 1 25 5 24 1 26 6 25 1 27 7 26 1 28 8 27 1 29 9 28 1 30 10 29 1 31 11 30 1 32 11 31 1 33 12 32 1 34 13 33 1 35 13 34 1 36 14 35 1 37 14 36 1 38 15 37 1 39 16 38 1 40 16 39 1 41 17 40 1 42 17 41 1 43 19 42 1 44 19 43 1 45 19 44 1 46 20 45 1 47 20 46 1 48 20 47 1 49 21 48 1 50 21 49 1 51 21 50 1 @SUBSTRUCTURE 1 noname 1