@MOLECULE 56956246 60 60 1 SMALL USER_CHARGES @ATOM 1 O1 -2.9965 4.6737 1.1436 O.3 1 noname -0.3746 2 O2 -3.8080 2.8056 2.8953 O.3 1 noname -0.2770 3 O3 -1.0802 0.5725 -0.1202 O.2 1 noname -0.2867 4 O4 -4.6808 4.0866 -1.0081 O.2 1 noname -0.2851 5 O5 -1.1935 -0.2903 2.5479 O.2 1 noname -0.2887 6 C1 -2.1034 2.7537 -0.2717 C.3 1 noname 0.0647 7 C2 -3.2043 3.3372 0.6557 C.3 1 noname 0.1791 8 C3 -0.8718 3.6763 -0.2147 C.3 1 noname -0.0392 9 C4 -1.8280 1.4545 0.3837 C.2 1 noname 0.1418 10 C5 -3.1157 2.4950 1.8145 C.2 1 noname 0.0394 11 C6 0.3100 3.2286 -1.0875 C.3 1 noname -0.0501 12 C7 -2.3953 1.3758 1.6241 C.2 1 noname 0.1210 13 C8 -4.5033 3.3059 -0.0367 C.2 1 noname 0.1608 14 C9 1.5177 4.1918 -0.9419 C.3 1 noname -0.0471 15 C10 -5.6085 2.4037 0.3470 C.3 1 noname 0.0098 16 C11 -6.0682 1.4465 -0.7670 C.3 1 noname -0.0439 17 C12 -2.2865 0.2866 2.4800 C.2 1 noname 0.1395 18 C13 -7.1904 0.4832 -0.2576 C.3 1 noname -0.0467 19 C14 -3.4309 -0.2500 3.2734 C.3 1 noname 0.0133 20 C15 2.6412 3.6791 -1.8782 C.3 1 noname -0.0628 21 C16 2.0382 4.2768 0.5310 C.3 1 noname -0.0628 22 C17 -4.2449 -1.3341 2.5029 C.3 1 noname -0.0398 23 C18 -7.6037 -0.5671 -1.3160 C.3 1 noname -0.0627 24 C19 -8.5104 1.1366 0.1880 C.3 1 noname -0.0627 25 C20 -5.5318 -1.7632 3.2292 C.3 1 noname -0.0623 26 C21 -3.5014 -2.6218 2.1466 C.3 1 noname -0.0623 27 H1 -2.4009 2.5952 -1.3170 H 1 noname 0.0425 28 H2 -0.5825 3.7175 0.8384 H 1 noname 0.0275 29 H3 -1.1504 4.6857 -0.5366 H 1 noname 0.0275 30 H4 0.6445 2.2327 -0.7950 H 1 noname 0.0269 31 H5 -0.0351 3.1793 -2.1289 H 1 noname 0.0269 32 H6 1.2083 5.1901 -1.2773 H 1 noname 0.0297 33 H7 -5.3929 1.7429 1.1787 H 1 noname 0.0347 34 H8 -6.4161 3.0312 0.7137 H 1 noname 0.0347 35 H9 -3.7175 4.8376 1.7937 H 1 noname 0.2120 36 H10 -5.1860 0.8537 -1.0546 H 1 noname 0.0273 37 H11 -6.3645 2.0009 -1.6545 H 1 noname 0.0273 38 H12 -6.8202 -0.0837 0.6005 H 1 noname 0.0297 39 H13 -3.0438 -0.6149 4.2260 H 1 noname 0.0353 40 H14 -4.1193 0.5455 3.5373 H 1 noname 0.0353 41 H15 3.4993 4.3462 -1.8249 H 1 noname 0.0233 42 H16 2.9544 2.6749 -1.5779 H 1 noname 0.0233 43 H17 2.2958 3.6356 -2.9150 H 1 noname 0.0233 44 H18 2.9195 4.9143 0.5869 H 1 noname 0.0233 45 H19 2.2915 3.2765 0.8938 H 1 noname 0.0233 46 H20 1.3088 4.7104 1.2184 H 1 noname 0.0233 47 H21 -4.7513 2.6497 2.6173 H 1 noname 0.2179 48 H22 -4.5644 -0.8744 1.5676 H 1 noname 0.0301 49 H23 -9.2048 0.3641 0.5184 H 1 noname 0.0233 50 H24 -8.9459 1.6829 -0.6487 H 1 noname 0.0233 51 H25 -8.3155 1.8256 1.0098 H 1 noname 0.0233 52 H26 -8.3851 -1.2073 -0.9067 H 1 noname 0.0233 53 H27 -7.9784 -0.0593 -2.2047 H 1 noname 0.0233 54 H28 -6.7386 -1.1744 -1.5821 H 1 noname 0.0233 55 H29 -6.0482 -2.5190 2.6374 H 1 noname 0.0233 56 H30 -6.1813 -0.8976 3.3597 H 1 noname 0.0233 57 H31 -5.2775 -2.1770 4.2050 H 1 noname 0.0233 58 H32 -4.1740 -3.2942 1.6140 H 1 noname 0.0233 59 H33 -3.1530 -3.1047 3.0596 H 1 noname 0.0233 60 H34 -2.6473 -2.3847 1.5123 H 1 noname 0.0233 @BOND 1 7 1 1 2 1 35 1 3 2 10 1 4 2 47 1 5 3 9 2 6 4 13 2 7 5 17 2 8 6 7 1 9 6 8 1 10 6 9 1 11 6 27 1 12 7 10 1 13 7 13 1 14 8 11 1 15 8 28 1 16 8 29 1 17 9 12 1 18 10 12 2 19 11 14 1 20 11 30 1 21 11 31 1 22 12 17 1 23 13 15 1 24 14 20 1 25 14 21 1 26 14 32 1 27 15 16 1 28 15 33 1 29 15 34 1 30 16 18 1 31 16 36 1 32 16 37 1 33 17 19 1 34 18 23 1 35 18 24 1 36 18 38 1 37 19 22 1 38 19 39 1 39 19 40 1 40 20 41 1 41 20 42 1 42 20 43 1 43 21 44 1 44 21 45 1 45 21 46 1 46 22 25 1 47 22 26 1 48 22 48 1 49 23 52 1 50 23 53 1 51 23 54 1 52 24 49 1 53 24 50 1 54 24 51 1 55 25 55 1 56 25 56 1 57 25 57 1 58 26 58 1 59 26 59 1 60 26 60 1 @SUBSTRUCTURE 1 noname 1