@MOLECULE DB01768 58 60 1 SMALL USER_CHARGES @ATOM 1 O1 -4.6471 -2.5531 -5.6973 O.2 1 noname -0.2567 2 C1 -5.1486 -3.2293 -4.7734 C.2 1 noname 0.1123 3 O2 -4.6355 -3.1439 -3.4968 O.3 1 noname -0.1489 4 C2 -6.2463 -4.0864 -5.0346 C.2 1 noname 0.0700 5 C3 -5.1338 -3.8612 -2.4248 C.2 1 noname 0.0275 6 C4 -6.7821 -4.8335 -3.9580 C.2 1 noname 0.0081 7 C5 -6.2478 -4.7507 -2.6468 C.2 1 noname -0.0101 8 C6 -4.5985 -3.6919 -1.1305 C.2 1 noname 0.0179 9 C7 -7.9188 -5.7158 -4.2049 C.3 1 noname -0.0389 10 C8 -6.8174 -5.5329 -1.6121 C.2 1 noname -0.0267 11 C9 -5.2487 -4.3977 -0.0737 C.2 1 noname 0.0142 12 C10 -6.2916 -5.3444 -0.3045 C.2 1 noname -0.0257 13 O3 -4.8856 -4.0779 1.2205 O.3 1 noname -0.2441 14 C11 -5.6297 -3.0075 1.9255 C.3 1 noname 0.2644 15 O4 -4.9880 -2.9024 3.2275 O.3 1 noname -0.3327 16 C12 -7.0596 -3.4688 2.3031 C.2 1 noname 0.1665 17 C13 -5.8032 -1.6371 1.1663 C.3 1 noname 0.0405 18 C14 -3.8704 -2.0021 3.3745 C.3 1 noname 0.1150 19 O5 -7.2203 -4.4566 3.0521 O.2 1 noname -0.2333 20 O6 -8.1321 -2.8041 1.8231 O.3 1 noname -0.2013 21 C15 -5.4675 -0.3871 2.0212 C.3 1 noname 0.0849 22 C16 -4.2388 -0.5554 2.9450 C.3 1 noname 0.1075 23 C17 -2.6978 -2.5023 2.5284 C.3 1 noname 0.1107 24 O7 -5.2687 0.7304 1.1680 O.3 1 noname -0.3904 25 N1 -4.3954 0.2289 4.0634 N.2 1 noname -0.2268 26 O8 -2.3203 -3.8003 2.9630 O.3 1 noname -0.3874 27 C18 -1.5126 -1.5474 2.6842 C.3 1 noname 0.1056 28 C19 -3.6564 1.2542 4.2316 C.2 1 noname 0.0181 29 O9 -0.4243 -2.0116 1.8989 O.3 1 noname -0.3878 30 C20 -1.0930 -1.4909 4.1545 C.3 1 noname 0.0718 31 O10 -3.8067 2.0072 5.3054 O.3 1 noname -0.2661 32 C21 -2.6647 1.5884 3.2571 C.3 1 noname -0.0002 33 O11 0.0070 -0.6047 4.2991 O.3 1 noname -0.3934 34 H1 -6.6672 -4.1688 -6.0367 H 1 noname 0.0689 35 H2 -3.7328 -3.0527 -0.9571 H 1 noname 0.0678 36 H3 -8.3390 -6.0419 -3.2535 H 1 noname 0.0280 37 H4 -8.6787 -5.1790 -4.7728 H 1 noname 0.0280 38 H5 -7.5874 -6.5851 -4.7728 H 1 noname 0.0280 39 H6 -7.6193 -6.2436 -1.8120 H 1 noname 0.0630 40 H7 -6.6901 -5.9285 0.5251 H 1 noname 0.0650 41 H8 -5.0685 -1.6436 0.3612 H 1 noname 0.0355 42 H9 -6.8650 -1.5534 0.9346 H 1 noname 0.0355 43 H10 -3.6359 -2.0366 4.4384 H 1 noname 0.0656 44 H11 -8.6599 -2.4770 2.5553 H 1 noname 0.2215 45 H12 -6.3313 -0.1491 2.6419 H 1 noname 0.0625 46 H13 -3.3806 -0.1384 2.4181 H 1 noname 0.0607 47 H14 -2.9820 -2.6166 1.4823 H 1 noname 0.0656 48 H15 -5.1286 1.5177 1.6992 H 1 noname 0.2105 49 H16 -2.3126 -3.8268 3.9226 H 1 noname 0.2106 50 H17 -1.7474 -0.5552 2.2989 H 1 noname 0.0652 51 H18 0.2813 -2.3126 2.4761 H 1 noname 0.2106 52 H19 -1.9072 -1.0387 4.7208 H 1 noname 0.0591 53 H20 -0.7138 -2.4735 4.4354 H 1 noname 0.0591 54 H21 -3.9147 1.4463 6.0769 H 1 noname 0.2195 55 H22 -1.7490 1.8970 3.7616 H 1 noname 0.0317 56 H23 -2.4603 0.7181 2.6335 H 1 noname 0.0317 57 H24 -3.0287 2.4049 2.6335 H 1 noname 0.0317 58 H25 0.1831 -0.4628 5.2321 H 1 noname 0.2101 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 2 7 5 8 1 8 6 9 1 9 6 7 1 10 7 10 1 11 8 11 2 12 10 12 2 13 11 13 1 14 11 12 1 15 14 13 1 16 14 15 1 17 14 16 1 18 14 17 1 19 18 15 1 20 16 19 2 21 16 20 1 22 17 21 1 23 18 22 1 24 18 23 1 25 21 24 1 26 21 22 1 27 22 25 1 28 23 26 1 29 23 27 1 30 25 28 2 31 27 29 1 32 27 30 1 33 28 31 1 34 28 32 1 35 30 33 1 36 4 34 1 37 8 35 1 38 9 36 1 39 9 37 1 40 9 38 1 41 10 39 1 42 12 40 1 43 17 41 1 44 17 42 1 45 18 43 1 46 20 44 1 47 21 45 1 48 22 46 1 49 23 47 1 50 24 48 1 51 26 49 1 52 27 50 1 53 29 51 1 54 30 52 1 55 30 53 1 56 31 54 1 57 32 55 1 58 32 56 1 59 32 57 1 60 33 58 1 @SUBSTRUCTURE 1 noname 1