@MOLECULE DB06847 49 51 1 SMALL USER_CHARGES @ATOM 1 O1 1.1591 -1.0917 0.6869 O.3 1 noname -0.2740 2 C1 0.7481 -0.0532 -0.0714 C.2 1 noname 0.0117 3 C2 2.3414 -0.7295 1.3849 C.3 1 noname 0.0423 4 C3 1.2285 0.0719 -1.4357 C.2 1 noname -0.0120 5 C4 -0.1534 0.9077 0.4791 C.2 1 noname -0.0193 6 C5 2.1353 -0.9058 -2.0646 C.2 1 noname -0.0387 7 C6 0.7942 1.2178 -2.2107 C.2 1 noname -0.0390 8 C7 -0.5782 2.0074 -0.3428 C.2 1 noname -0.0409 9 C8 2.5758 -0.7791 -3.4516 C.2 1 noname -0.0433 10 C9 2.6380 -2.0447 -1.3191 C.2 1 noname -0.0433 11 C10 -0.0902 2.1834 -1.6847 C.2 1 noname -0.0608 12 C11 -1.5107 2.9786 0.3006 C.3 1 noname 0.0429 13 C12 3.4619 -1.7210 -4.0517 C.2 1 noname -0.0563 14 C13 3.5273 -2.9976 -1.9105 C.2 1 noname -0.0563 15 C14 -0.7611 3.9533 0.8766 C.1 1 noname -0.0715 16 C15 -2.6413 3.6282 -0.5370 C.3 1 noname -0.0472 17 C16 3.9213 -2.8154 -3.2650 C.2 1 noname -0.0569 18 C17 -0.0786 4.7861 1.3879 C.1 1 noname -0.0367 19 C18 0.6300 5.7115 1.9276 C.2 1 noname -0.0230 20 C19 1.6221 6.4064 1.1944 C.2 1 noname 0.0469 21 C20 0.4166 6.0931 3.2729 C.2 1 noname 0.0233 22 N1 2.3386 7.4109 1.7911 N.2 1 noname -0.2634 23 N2 1.8606 6.0819 -0.0837 N.3 1 noname -0.1095 24 N3 1.1575 7.1033 3.8262 N.2 1 noname -0.2823 25 C21 -0.5952 5.4090 4.0729 C.3 1 noname 0.0414 26 C22 2.1147 7.7638 3.0982 C.2 1 noname 0.0668 27 N4 2.8275 8.7491 3.6610 N.3 1 noname -0.0819 28 H1 2.1609 -0.7848 2.4584 H 1 noname 0.0535 29 H2 3.1462 -1.4137 1.1161 H 1 noname 0.0535 30 H3 2.6247 0.2881 1.1161 H 1 noname 0.0535 31 H4 -0.5094 0.8041 1.5041 H 1 noname 0.0653 32 H5 1.1475 1.3592 -3.2321 H 1 noname 0.0630 33 H6 2.2289 0.0530 -4.0643 H 1 noname 0.0629 34 H7 2.3379 -2.1891 -0.2813 H 1 noname 0.0629 35 H8 -0.3866 3.0368 -2.2946 H 1 noname 0.0626 36 H9 -1.9937 2.4067 1.0929 H 1 noname 0.0486 37 H10 3.7806 -1.6070 -5.0878 H 1 noname 0.0622 38 H11 3.8983 -3.8481 -1.3387 H 1 noname 0.0622 39 H12 -3.3879 4.0572 0.1313 H 1 noname 0.0246 40 H13 -2.2221 4.4138 -1.1657 H 1 noname 0.0246 41 H14 -3.1089 2.8705 -1.1657 H 1 noname 0.0246 42 H15 4.5993 -3.5401 -3.7161 H 1 noname 0.0622 43 H16 1.0906 5.9596 -0.7258 H 1 noname 0.1258 44 H17 2.8103 5.9596 -0.4049 H 1 noname 0.1258 45 H18 -0.3806 5.5541 5.1316 H 1 noname 0.0296 46 H19 -1.5787 5.8183 3.8421 H 1 noname 0.0296 47 H20 -0.5817 4.3438 3.8421 H 1 noname 0.0296 48 H21 3.8049 8.6077 3.8730 H 1 noname 0.1273 49 H22 2.3876 9.6331 3.8730 H 1 noname 0.1273 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 4 6 1 6 4 7 1 7 5 8 2 8 6 9 2 9 6 10 1 10 7 11 2 11 8 12 1 12 8 11 1 13 9 13 1 14 10 14 2 15 12 15 1 16 12 16 1 17 13 17 2 18 14 17 1 19 15 18 3 20 18 19 1 21 19 20 2 22 19 21 1 23 20 22 1 24 20 23 1 25 21 24 2 26 21 25 1 27 22 26 2 28 24 26 1 29 26 27 1 30 3 28 1 31 3 29 1 32 3 30 1 33 5 31 1 34 7 32 1 35 9 33 1 36 10 34 1 37 11 35 1 38 12 36 1 39 13 37 1 40 14 38 1 41 16 39 1 42 16 40 1 43 16 41 1 44 17 42 1 45 23 43 1 46 23 44 1 47 25 45 1 48 25 46 1 49 25 47 1 50 27 48 1 51 27 49 1 @SUBSTRUCTURE 1 noname 1