@MOLECULE 71587228 49 52 1 SMALL USER_CHARGES @ATOM 1 O1 2.0245 6.6262 1.3662 O.3 1 noname -0.3547 2 O2 1.4437 3.5997 1.3223 O.3 1 noname -0.2010 3 O3 5.9076 4.6664 3.2364 O.3 1 noname -0.2044 4 O4 3.8723 8.3444 3.7957 O.2 1 noname -0.2841 5 O5 5.4340 1.6376 4.1402 O.3 1 noname -0.3919 6 O6 7.9089 5.6053 3.7448 O.2 1 noname -0.2586 7 O7 0.9268 1.9509 -0.0908 O.2 1 noname -0.2592 8 C1 1.4813 5.8108 2.4020 C.3 1 noname 0.1302 9 C2 2.1012 4.3693 2.3808 C.3 1 noname 0.1224 10 C3 2.1934 7.1432 2.7051 C.3 1 noname 0.1490 11 C4 3.6465 4.1275 2.4195 C.3 1 noname 0.0431 12 C5 4.5625 5.1276 3.1778 C.3 1 noname 0.0912 13 C6 1.6922 3.6548 3.6944 C.3 1 noname -0.0010 14 C7 4.7115 6.5143 2.5220 C.3 1 noname 0.0784 15 C8 3.6203 7.3820 3.0398 C.2 1 noname 0.1630 16 C9 3.7099 2.8497 3.1147 C.2 1 noname -0.0539 17 C10 -0.0612 5.9312 2.2800 C.3 1 noname -0.0298 18 C11 2.6396 2.6084 3.8599 C.2 1 noname -0.0656 19 C12 6.0981 6.8426 2.8567 C.2 1 noname 0.0560 20 C13 4.7601 1.8700 2.9121 C.3 1 noname 0.0647 21 C14 6.7259 5.7201 3.3233 C.2 1 noname 0.0994 22 C15 1.7757 2.8311 0.2207 C.2 1 noname 0.0981 23 C16 6.7152 8.0148 2.6768 C.2 1 noname -0.0294 24 C17 2.8996 3.0432 -0.7226 C.2 1 noname 0.0539 25 C18 4.0293 2.0016 -0.5864 C.3 1 noname -0.0341 26 C19 2.9310 4.0386 -1.6041 C.2 1 noname -0.0269 27 C20 4.0500 4.1803 -2.4831 C.3 1 noname -0.0462 28 H1 1.5309 7.9996 2.8846 H 1 noname 0.0718 29 H2 4.0586 4.0612 1.4143 H 1 noname 0.0408 30 H3 4.2310 5.2128 4.2242 H 1 noname 0.0628 31 H4 1.7724 4.3527 4.5278 H 1 noname 0.0341 32 H5 0.6627 3.2973 3.7118 H 1 noname 0.0341 33 H6 4.6256 6.4382 1.4365 H 1 noname 0.0463 34 H7 -0.5352 5.3247 3.0517 H 1 noname 0.0262 35 H8 -0.3554 6.9733 2.4051 H 1 noname 0.0262 36 H9 -0.3765 5.5802 1.2973 H 1 noname 0.0262 37 H10 2.4863 1.8087 4.4188 H 1 noname 0.0577 38 H11 4.3230 0.9373 2.5554 H 1 noname 0.0611 39 H12 5.4690 2.2447 2.1738 H 1 noname 0.0611 40 H13 6.2399 8.7974 2.3033 H 1 noname 0.0543 41 H14 7.6782 8.1247 2.8976 H 1 noname 0.0543 42 H15 6.1435 0.9757 4.0033 H 1 noname 0.2104 43 H16 4.9609 2.5072 -0.3319 H 1 noname 0.0281 44 H17 3.7752 1.2907 0.1998 H 1 noname 0.0281 45 H18 4.1501 1.4711 -1.5309 H 1 noname 0.0281 46 H19 2.1797 4.6816 -1.6516 H 1 noname 0.0577 47 H20 4.8023 4.8145 -2.0143 H 1 noname 0.0273 48 H21 4.4781 3.1989 -2.6874 H 1 noname 0.0273 49 H22 3.7224 4.6354 -3.4178 H 1 noname 0.0273 @BOND 1 1 8 1 2 1 10 1 3 9 2 1 4 2 22 1 5 3 12 1 6 3 21 1 7 4 15 2 8 5 20 1 9 5 42 1 10 6 21 2 11 7 22 2 12 8 9 1 13 8 10 1 14 8 17 1 15 9 11 1 16 9 13 1 17 10 15 1 18 10 28 1 19 11 12 1 20 11 16 1 21 11 29 1 22 12 14 1 23 12 30 1 24 13 18 1 25 13 31 1 26 13 32 1 27 14 15 1 28 14 19 1 29 14 33 1 30 16 18 2 31 16 20 1 32 17 34 1 33 17 35 1 34 17 36 1 35 18 37 1 36 19 21 1 37 19 23 2 38 20 38 1 39 20 39 1 40 22 24 1 41 23 40 1 42 23 41 1 43 24 25 1 44 24 26 2 45 25 43 1 46 25 44 1 47 25 45 1 48 26 27 1 49 26 46 1 50 27 47 1 51 27 48 1 52 27 49 1 @SUBSTRUCTURE 1 noname 1