@MOLECULE 76969580 49 51 1 SMALL USER_CHARGES @ATOM 1 O1 2.5117 4.3432 1.6812 O.3 1 noname -0.3553 2 O2 0.9209 2.9641 -0.8734 O.2 1 noname -0.2831 3 O3 1.9879 11.2061 2.1673 O.3 1 noname -0.2195 4 O4 4.1395 10.5800 1.9417 O.2 1 noname -0.2605 5 N1 1.4166 5.3557 -0.0836 N.3 1 noname -0.1188 6 C1 2.3906 4.3985 0.2675 C.3 1 noname 0.1759 7 C2 2.7985 1.9803 -0.0137 C.2 1 noname -0.0157 8 C3 1.9903 3.0887 -0.2383 C.2 1 noname 0.1106 9 C4 4.4147 -0.2365 0.4355 C.2 1 noname -0.0173 10 C5 1.7839 6.5578 0.3806 C.2 1 noname -0.0074 11 C6 4.1752 2.1353 0.0985 C.2 1 noname -0.0101 12 C7 2.2298 0.7170 0.0987 C.2 1 noname -0.0101 13 C8 4.9834 1.0269 0.3231 C.2 1 noname -0.0336 14 C9 3.0380 -0.3915 0.3234 C.2 1 noname -0.0336 15 C10 5.2229 -1.3449 0.6602 C.2 1 noname -0.0407 16 C11 1.2627 3.9778 2.2494 C.3 1 noname 0.0465 17 C12 0.9758 7.6662 0.1560 C.2 1 noname -0.0472 18 C13 2.9731 6.6964 1.0868 C.2 1 noname -0.0472 19 C14 1.3569 8.9132 0.6376 C.2 1 noname -0.0070 20 C15 3.3542 7.9434 1.5684 C.2 1 noname -0.0070 21 C16 2.5461 9.0518 1.3437 C.2 1 noname -0.0346 22 C17 4.6542 -2.6083 0.7726 C.2 1 noname -0.0464 23 C18 6.5997 -1.1899 0.7723 C.2 1 noname -0.0464 24 C19 1.3933 3.9182 3.7727 C.3 1 noname -0.0415 25 C20 5.4624 -3.7167 0.9972 C.2 1 noname -0.0574 26 C21 7.4078 -2.2983 0.9970 C.2 1 noname -0.0574 27 C22 6.8392 -3.5617 1.1094 C.2 1 noname -0.0593 28 C23 2.9271 10.2988 1.8253 C.2 1 noname 0.0774 29 H1 3.3494 4.6790 -0.1686 H 1 noname 0.0870 30 H2 1.3338 5.3935 -1.0493 H 1 noname 0.1312 31 H3 4.5925 3.0624 0.0160 H 1 noname 0.0630 32 H4 1.2195 0.6032 0.0164 H 1 noname 0.0630 33 H5 5.9937 1.1406 0.4054 H 1 noname 0.0629 34 H6 2.6207 -1.3185 0.4059 H 1 noname 0.0629 35 H7 0.5097 4.7177 1.9780 H 1 noname 0.0564 36 H8 0.9639 3.0000 1.8718 H 1 noname 0.0564 37 H9 0.1031 7.5645 -0.3622 H 1 noname 0.0639 38 H10 3.5662 5.8830 1.2516 H 1 noname 0.0639 39 H11 0.7638 9.7266 0.4727 H 1 noname 0.0631 40 H12 4.2269 8.0451 2.0866 H 1 noname 0.0631 41 H13 3.6440 -2.7220 0.6903 H 1 noname 0.0629 42 H14 7.0169 -0.2628 0.6898 H 1 noname 0.0629 43 H15 0.4345 3.6377 4.2088 H 1 noname 0.0254 44 H16 1.6921 4.8960 4.1503 H 1 noname 0.0254 45 H17 2.1462 3.1782 4.0441 H 1 noname 0.0254 46 H18 5.0451 -4.6437 1.0797 H 1 noname 0.0622 47 H19 8.4181 -2.1846 1.0793 H 1 noname 0.0622 48 H20 7.4322 -4.3751 1.2742 H 1 noname 0.0622 49 H21 2.1776 12.1638 2.0819 H 1 noname 0.2216 @BOND 1 6 1 1 2 1 16 1 3 2 8 2 4 3 28 1 5 3 49 1 6 4 28 2 7 5 6 1 8 5 10 1 9 5 30 1 10 6 8 1 11 6 29 1 12 7 8 1 13 7 11 2 14 7 12 1 15 9 13 2 16 9 14 1 17 9 15 1 18 10 17 2 19 10 18 1 20 11 13 1 21 11 31 1 22 12 14 2 23 12 32 1 24 13 33 1 25 14 34 1 26 15 22 2 27 15 23 1 28 16 24 1 29 16 35 1 30 16 36 1 31 17 19 1 32 17 37 1 33 18 20 2 34 18 38 1 35 19 21 2 36 19 39 1 37 20 21 1 38 20 40 1 39 21 28 1 40 22 25 1 41 22 41 1 42 23 26 2 43 23 42 1 44 24 43 1 45 24 44 1 46 24 45 1 47 25 27 2 48 25 46 1 49 26 27 1 50 26 47 1 51 27 48 1 @SUBSTRUCTURE 1 noname 1