@MOLECULE DB01054 46 47 1 SMALL USER_CHARGES @ATOM 1 O1 3.5376 2.9460 -1.0780 O.2 1 noname -0.1447 2 N1 3.1426 1.9662 -0.5869 N.2 1 noname -0.0153 3 O2 3.8938 1.2947 0.1781 O.3 1 noname -0.1447 4 C1 1.9252 1.5614 -0.8258 C.2 1 noname 0.0366 5 C2 1.4217 0.3603 -0.2317 C.2 1 noname 0.0336 6 C3 1.0602 2.3074 -1.6884 C.2 1 noname 0.0264 7 C4 0.0837 -0.0783 -0.4925 C.2 1 noname -0.0214 8 C5 -0.2711 1.8806 -1.9943 C.2 1 noname -0.0315 9 C6 -0.7573 0.6717 -1.3900 C.2 1 noname -0.0193 10 C7 -0.3381 -1.2596 0.2880 C.3 1 noname 0.0485 11 C8 -0.0121 -2.5583 -0.3263 C.2 1 noname 0.0727 12 C9 -1.7088 -1.2237 0.8274 C.2 1 noname 0.0725 13 C10 -0.8859 -3.5844 -0.3014 C.2 1 noname -0.0548 14 C11 1.1947 -2.7253 -0.9307 C.2 1 noname 0.1067 15 C12 -2.4913 -2.3168 0.8129 C.2 1 noname -0.0548 16 C13 -2.1910 -0.0641 1.3492 C.2 1 noname 0.1060 17 N2 -2.0798 -3.4816 0.2952 N.3 1 noname -0.0460 18 C14 -0.5273 -4.8177 -0.9301 C.3 1 noname -0.0289 19 O3 2.1903 -2.0874 -0.5254 O.2 1 noname -0.2568 20 O4 1.3173 -3.5800 -1.9685 O.3 1 noname -0.2069 21 C15 -3.8063 -2.2332 1.3685 C.3 1 noname -0.0289 22 O5 -1.4107 0.7521 1.8853 O.2 1 noname -0.2570 23 O6 -3.5124 0.2055 1.2882 O.3 1 noname -0.2091 24 C16 2.5773 -3.7544 -2.5996 C.3 1 noname 0.0539 25 C17 -4.0159 1.4164 1.8330 C.3 1 noname 0.0457 26 C18 2.4422 -4.7693 -3.7365 C.3 1 noname -0.0409 27 H1 2.0636 -0.2260 0.4257 H 1 noname 0.0650 28 H2 1.4286 3.2342 -2.1283 H 1 noname 0.0647 29 H3 -0.8986 2.4614 -2.6703 H 1 noname 0.0623 30 H4 -1.7657 0.3230 -1.6128 H 1 noname 0.0625 31 H5 0.3018 -1.1759 1.1664 H 1 noname 0.0457 32 H6 -2.6777 -4.2933 0.3556 H 1 noname 0.1335 33 H7 -0.3100 -5.5649 -0.1668 H 1 noname 0.0290 34 H8 -1.3538 -5.1626 -1.5513 H 1 noname 0.0290 35 H9 0.3554 -4.6656 -1.5513 H 1 noname 0.0290 36 H10 -3.7420 -2.2373 2.4566 H 1 noname 0.0290 37 H11 -4.2832 -1.3111 1.0362 H 1 noname 0.0290 38 H12 -4.3961 -3.0875 1.0362 H 1 noname 0.0290 39 H13 2.8193 -2.7863 -3.0382 H 1 noname 0.0570 40 H14 3.2270 -4.1853 -1.8378 H 1 noname 0.0570 41 H15 -3.9933 1.3621 2.9215 H 1 noname 0.0536 42 H16 -3.3987 2.2499 1.4979 H 1 noname 0.0536 43 H17 -5.0422 1.5665 1.4979 H 1 noname 0.0536 44 H18 2.4905 -5.7794 -3.3296 H 1 noname 0.0254 45 H19 1.4861 -4.6259 -4.2399 H 1 noname 0.0254 46 H20 3.2536 -4.6259 -4.4500 H 1 noname 0.0254 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 2 5 4 6 1 6 5 7 1 7 6 8 2 8 7 9 2 9 10 7 1 10 8 9 1 11 10 11 1 12 10 12 1 13 11 13 2 14 11 14 1 15 12 15 2 16 12 16 1 17 13 17 1 18 13 18 1 19 14 19 2 20 14 20 1 21 15 21 1 22 15 17 1 23 16 22 2 24 16 23 1 25 20 24 1 26 23 25 1 27 24 26 1 28 5 27 1 29 6 28 1 30 8 29 1 31 9 30 1 32 10 31 1 33 17 32 1 34 18 33 1 35 18 34 1 36 18 35 1 37 21 36 1 38 21 37 1 39 21 38 1 40 24 39 1 41 24 40 1 42 25 41 1 43 25 42 1 44 25 43 1 45 26 44 1 46 26 45 1 47 26 46 1 @SUBSTRUCTURE 1 noname 1