@MOLECULE 111682 52 54 1 SMALL USER_CHARGES @ATOM 1 O1 4.2030 -3.6014 4.2237 O.3 1 noname -0.3782 2 C1 2.8042 -3.3567 4.2267 C.3 1 noname 0.0600 3 C2 4.7265 -3.3398 2.9299 C.3 1 noname 0.0442 4 C3 2.1088 -4.2926 3.1838 C.3 1 noname -0.0134 5 C4 2.2814 -3.3395 5.7000 C.3 1 noname -0.0134 6 C5 6.2336 -3.6035 2.9266 C.3 1 noname -0.0415 7 C6 0.6865 -4.8267 3.5794 C.3 1 noname 0.0070 8 C7 1.1961 -4.4118 6.0019 C.3 1 noname 0.0070 9 N1 0.2429 -4.4893 4.9200 N.3 1 noname -0.0899 10 C8 -1.0296 -4.0755 5.2000 C.2 1 noname 0.0563 11 N2 -1.2086 -2.7184 5.3086 N.2 1 noname -0.2405 12 C9 -2.1018 -4.9772 5.4788 C.2 1 noname 0.0226 13 C10 -2.3798 -2.1602 5.7220 C.2 1 noname 0.0409 14 C11 -1.9849 -6.2707 5.3622 C.1 1 noname -0.0108 15 C12 -3.3111 -4.3792 5.9129 C.2 1 noname 0.0318 16 N3 -3.3972 -3.0181 6.0213 N.2 1 noname -0.2612 17 C13 -1.8614 -7.4468 5.2438 C.1 1 noname -0.0214 18 C14 -4.4624 -5.2138 6.2439 C.3 1 noname 0.0469 19 C15 -1.7254 -8.7101 5.1152 C.2 1 noname -0.0012 20 C16 -4.4131 -5.5856 7.7273 C.3 1 noname -0.0597 21 C17 -0.5270 -9.2384 4.5547 C.2 1 noname 0.0138 22 C18 -2.7796 -9.5818 5.5365 C.2 1 noname -0.0239 23 N4 -0.4298 -10.6072 4.4379 N.2 1 noname -0.2580 24 C19 -2.6504 -10.9983 5.4030 C.2 1 noname -0.0291 25 C20 -1.4343 -11.4792 4.8371 C.2 1 noname -0.0077 26 C21 -1.2404 -12.9171 4.6738 C.3 1 noname 0.0297 27 H1 2.6472 -2.3442 3.8549 H 1 noname 0.0603 28 H2 4.2545 -4.0698 2.2722 H 1 noname 0.0563 29 H3 4.5698 -2.2742 2.7628 H 1 noname 0.0563 30 H4 1.9508 -3.6726 2.3014 H 1 noname 0.0306 31 H5 2.7438 -5.1765 3.1222 H 1 noname 0.0306 32 H6 3.1364 -3.6025 6.3229 H 1 noname 0.0306 33 H7 1.7880 -2.3764 5.8302 H 1 noname 0.0306 34 H8 6.5936 -3.6665 3.9535 H 1 noname 0.0254 35 H9 6.4370 -4.5426 2.4120 H 1 noname 0.0254 36 H10 6.7438 -2.7893 2.4120 H 1 noname 0.0254 37 H11 -0.0333 -4.3262 2.9317 H 1 noname 0.0436 38 H12 0.7461 -5.9150 3.5894 H 1 noname 0.0436 39 H13 1.6854 -5.3855 6.0219 H 1 noname 0.0436 40 H14 0.6224 -4.0723 6.8644 H 1 noname 0.0436 41 H15 -2.4970 -1.0800 5.8089 H 1 noname 0.1062 42 H16 -5.3409 -4.5870 6.0906 H 1 noname 0.0329 43 H17 -4.3414 -6.1325 5.6701 H 1 noname 0.0329 44 H18 -4.4097 -6.6707 7.8299 H 1 noname 0.0234 45 H19 -3.5078 -5.1754 8.1748 H 1 noname 0.0234 46 H20 -5.2868 -5.1754 8.2338 H 1 noname 0.0234 47 H21 0.2981 -8.6086 4.2221 H 1 noname 0.0852 48 H22 -3.6906 -9.1625 5.9635 H 1 noname 0.0636 49 H23 -3.4414 -11.6790 5.7177 H 1 noname 0.0642 50 H24 -1.1768 -13.3888 5.6544 H 1 noname 0.0295 51 H25 -2.0819 -13.3368 4.1226 H 1 noname 0.0295 52 H26 -0.3179 -13.0990 4.1226 H 1 noname 0.0295 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 1 6 4 7 1 7 5 8 1 8 7 9 1 9 8 9 1 10 9 10 1 11 10 11 2 12 10 12 1 13 11 13 1 14 12 14 1 15 12 15 2 16 13 16 2 17 14 17 3 18 15 18 1 19 15 16 1 20 17 19 1 21 18 20 1 22 19 21 2 23 19 22 1 24 21 23 1 25 22 24 2 26 23 25 2 27 24 25 1 28 25 26 1 29 2 27 1 30 3 28 1 31 3 29 1 32 4 30 1 33 4 31 1 34 5 32 1 35 5 33 1 36 6 34 1 37 6 35 1 38 6 36 1 39 7 37 1 40 7 38 1 41 8 39 1 42 8 40 1 43 13 41 1 44 18 42 1 45 18 43 1 46 20 44 1 47 20 45 1 48 20 46 1 49 21 47 1 50 22 48 1 51 24 49 1 52 26 50 1 53 26 51 1 54 26 52 1 @SUBSTRUCTURE 1 noname 1