@MOLECULE DB06909 53 56 1 SMALL USER_CHARGES @ATOM 1 O1 -4.0462 -2.5152 -1.3561 O.2 1 noname -0.2936 2 C1 -3.2824 -2.2622 -0.3995 C.2 1 noname 0.0170 3 N1 -3.1560 -3.1382 0.6067 N.3 1 noname -0.0728 4 C2 -2.5200 -0.9990 -0.3782 C.2 1 noname -0.0134 5 C3 -3.8845 -4.3452 0.5863 C.3 1 noname 0.0281 6 C4 -1.2455 -0.8312 0.2393 C.2 1 noname 0.0435 7 C5 -3.0856 0.0847 -1.1040 C.2 1 noname 0.0411 8 C6 -3.5754 -5.1205 1.7842 C.2 1 noname -0.0486 9 N2 -0.5014 -1.9013 0.6327 N.3 1 noname -0.1236 10 C7 -0.6323 0.4507 0.2298 C.2 1 noname -0.0111 11 N3 -2.4143 1.2659 -1.1567 N.2 1 noname -0.2606 12 C8 -3.0181 -6.3884 1.6668 C.2 1 noname -0.0531 13 C9 -3.8385 -4.5907 3.0420 C.2 1 noname -0.0531 14 C10 0.2054 -2.6190 -0.4040 C.3 1 noname 0.0157 15 C11 -1.2306 1.4586 -0.5137 C.2 1 noname 0.1151 16 C12 0.5669 0.9792 0.7071 C.2 1 noname 0.0300 17 C13 -2.7238 -7.1266 2.8073 C.2 1 noname -0.0594 18 C14 -3.5442 -5.3288 4.1825 C.2 1 noname -0.0594 19 C15 0.7077 -4.0236 0.0822 C.3 1 noname -0.0137 20 C16 1.2949 -1.7075 -1.0856 C.3 1 noname -0.0137 21 N4 -0.4197 2.5255 -0.4978 N.3 1 noname 0.0346 22 N5 0.6374 2.2382 0.2118 N.2 1 noname -0.2963 23 C17 -2.9868 -6.5967 4.0651 C.2 1 noname -0.0613 24 C18 2.1863 -4.3758 -0.3421 C.3 1 noname 0.0482 25 C19 2.6732 -1.8752 -0.3877 C.3 1 noname 0.0482 26 C20 -0.6676 3.7553 -1.1413 C.3 1 noname -0.0175 27 O2 3.1340 -3.2622 -0.4081 O.3 1 noname -0.3811 28 C21 -0.0941 3.7137 -2.5592 C.3 1 noname -0.0473 29 H1 -2.5286 -2.8952 1.3599 H 1 noname 0.1317 30 H2 -4.9366 -4.0658 0.6419 H 1 noname 0.0483 31 H3 -3.5148 -4.9086 -0.2705 H 1 noname 0.0483 32 H4 -4.0408 0.0095 -1.6237 H 1 noname 0.0848 33 H5 -0.4760 -2.1429 1.6131 H 1 noname 0.1284 34 H6 -2.8118 -6.8039 0.6804 H 1 noname 0.0626 35 H7 -4.2755 -3.5964 3.1341 H 1 noname 0.0626 36 H8 -0.5714 -2.8161 -1.1428 H 1 noname 0.0470 37 H9 1.3083 0.4994 1.3460 H 1 noname 0.0864 38 H10 -2.2867 -8.1209 2.7152 H 1 noname 0.0622 39 H11 -3.7505 -4.9133 5.1689 H 1 noname 0.0622 40 H12 0.7164 -3.9702 1.1709 H 1 noname 0.0306 41 H13 0.0729 -4.7518 -0.4226 H 1 noname 0.0306 42 H14 1.4214 -2.0775 -2.1030 H 1 noname 0.0306 43 H15 0.9908 -0.6747 -0.9151 H 1 noname 0.0306 44 H16 -2.7561 -7.1756 4.9594 H 1 noname 0.0622 45 H17 2.5939 -5.0145 0.4416 H 1 noname 0.0566 46 H18 2.1405 -4.7360 -1.3698 H 1 noname 0.0566 47 H19 3.4053 -1.3245 -0.9783 H 1 noname 0.0566 48 H20 2.5342 -1.6380 0.6670 H 1 noname 0.0566 49 H21 -1.7526 3.8284 -1.2158 H 1 noname 0.0487 50 H22 -0.1093 4.4973 -0.5706 H 1 noname 0.0487 51 H23 0.0317 2.6766 -2.8700 H 1 noname 0.0247 52 H24 -0.7776 4.2175 -3.2426 H 1 noname 0.0247 53 H25 0.8724 4.2175 -2.5750 H 1 noname 0.0247 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 2 6 4 7 1 7 5 8 1 8 6 9 1 9 6 10 1 10 7 11 2 11 8 12 2 12 8 13 1 13 9 14 1 14 10 15 2 15 10 16 1 16 11 15 1 17 12 17 1 18 13 18 2 19 14 19 1 20 14 20 1 21 15 21 1 22 16 22 2 23 17 23 2 24 18 23 1 25 19 24 1 26 20 25 1 27 21 26 1 28 21 22 1 29 24 27 1 30 25 27 1 31 26 28 1 32 3 29 1 33 5 30 1 34 5 31 1 35 7 32 1 36 9 33 1 37 12 34 1 38 13 35 1 39 14 36 1 40 16 37 1 41 17 38 1 42 18 39 1 43 19 40 1 44 19 41 1 45 20 42 1 46 20 43 1 47 23 44 1 48 24 45 1 49 24 46 1 50 25 47 1 51 25 48 1 52 26 49 1 53 26 50 1 54 28 51 1 55 28 52 1 56 28 53 1 @SUBSTRUCTURE 1 noname 1