@MOLECULE DB01113 46 48 1 SMALL USER_CHARGES @ATOM 1 O1 3.4485 0.5377 -0.1745 O.3 1 noname -0.2656 2 C1 2.1101 0.6973 -0.2493 C.2 1 noname 0.0418 3 C2 3.9400 0.0712 -1.4224 C.3 1 noname 0.0424 4 C3 1.5776 1.9617 -0.6660 C.2 1 noname 0.0454 5 C4 1.2594 -0.3939 0.0874 C.2 1 noname 0.0122 6 O2 2.4222 2.9683 -0.9756 O.3 1 noname -0.2649 7 C5 0.1669 2.1737 -0.7590 C.2 1 noname 0.0045 8 C6 -0.1395 -0.1906 -0.0026 C.2 1 noname -0.0276 9 C7 2.6960 3.7318 0.1900 C.3 1 noname 0.0424 10 C8 -0.6934 1.0877 -0.4241 C.2 1 noname -0.0163 11 C9 -1.0015 -1.2630 0.3279 C.2 1 noname 0.0012 12 C10 -2.0954 1.2915 -0.5143 C.2 1 noname -0.0303 13 N1 -2.3473 -1.0210 0.2264 N.2 1 noname -0.2684 14 C11 -0.4847 -2.5601 0.7548 C.3 1 noname 0.0609 15 C12 -2.9065 0.1781 -0.1697 C.2 1 noname -0.0138 16 C13 -0.9362 -3.5931 -0.1729 C.2 1 noname -0.0555 17 C14 -0.0064 -4.3527 -0.8733 C.2 1 noname -0.0177 18 C15 -2.2958 -3.8171 -0.3556 C.2 1 noname -0.0586 19 C16 -0.4362 -5.3363 -1.7565 C.2 1 noname 0.0255 20 C17 -2.7256 -4.8006 -1.2388 C.2 1 noname -0.0219 21 O3 0.4668 -6.0740 -2.4367 O.3 1 noname -0.2672 22 C18 -1.7958 -5.5602 -1.9392 C.2 1 noname 0.0236 23 C19 0.7690 -5.4348 -3.6682 C.3 1 noname 0.0424 24 O4 -2.2133 -6.5154 -2.7970 O.3 1 noname -0.2678 25 C20 -2.3452 -7.7483 -2.1048 C.3 1 noname 0.0424 26 H1 3.9421 -1.0188 -1.4276 H 1 noname 0.0535 27 H2 3.2996 0.4371 -2.2249 H 1 noname 0.0535 28 H3 4.9557 0.4371 -1.5726 H 1 noname 0.0535 29 H4 1.6662 -1.3543 0.4039 H 1 noname 0.0658 30 H5 -0.2404 3.1339 -1.0755 H 1 noname 0.0657 31 H6 2.8925 3.0606 1.0261 H 1 noname 0.0535 32 H7 3.5693 4.3604 0.0157 H 1 noname 0.0535 33 H8 1.8365 4.3604 0.4228 H 1 noname 0.0535 34 H9 -2.5225 2.2438 -0.8286 H 1 noname 0.0645 35 H10 0.6006 -2.5107 0.6668 H 1 noname 0.0382 36 H11 -0.9439 -2.7800 1.7185 H 1 noname 0.0382 37 H12 -3.9936 0.2461 -0.2106 H 1 noname 0.0839 38 H13 1.0598 -4.1771 -0.7300 H 1 noname 0.0654 39 H14 -3.0249 -3.2214 0.1937 H 1 noname 0.0626 40 H15 -3.7918 -4.9762 -1.3821 H 1 noname 0.0651 41 H16 0.9566 -6.1888 -4.4326 H 1 noname 0.0535 42 H17 -0.0731 -4.8124 -3.9707 H 1 noname 0.0535 43 H18 1.6555 -4.8124 -3.5465 H 1 noname 0.0535 44 H19 -2.3257 -7.5656 -1.0304 H 1 noname 0.0535 45 H20 -3.2905 -8.2181 -2.3763 H 1 noname 0.0535 46 H21 -1.5207 -8.4075 -2.3763 H 1 noname 0.0535 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 5 2 5 4 6 1 6 4 7 2 7 5 8 1 8 6 9 1 9 7 10 1 10 8 11 2 11 8 10 1 12 10 12 2 13 11 13 1 14 11 14 1 15 12 15 1 16 13 15 2 17 14 16 1 18 16 17 2 19 16 18 1 20 17 19 1 21 18 20 2 22 19 21 1 23 19 22 2 24 20 22 1 25 21 23 1 26 22 24 1 27 24 25 1 28 3 26 1 29 3 27 1 30 3 28 1 31 5 29 1 32 7 30 1 33 9 31 1 34 9 32 1 35 9 33 1 36 12 34 1 37 14 35 1 38 14 36 1 39 15 37 1 40 17 38 1 41 18 39 1 42 20 40 1 43 23 41 1 44 23 42 1 45 23 43 1 46 25 44 1 47 25 45 1 48 25 46 1 @SUBSTRUCTURE 1 noname 1