@MOLECULE 118987250 42 44 1 SMALL USER_CHARGES @ATOM 1 O1 5.7662 -2.6855 0.8636 O.3 1 noname -0.1404 2 O2 9.0116 -0.9735 -0.1772 O.2 1 noname -0.2903 3 O3 4.4468 -0.6974 0.6225 O.2 1 noname -0.2457 4 O4 5.7263 3.9130 -0.4453 O.2 1 noname -0.2993 5 C1 6.8489 0.7833 -0.1066 C.3 1 noname 0.0103 6 C2 6.8798 -0.3519 0.9188 C.3 1 noname 0.1159 7 C3 5.6959 1.6410 0.1514 C.3 1 noname 0.0141 8 C4 8.1330 1.6075 0.0063 C.2 1 noname -0.0528 9 C5 8.1158 -1.2714 0.6422 C.2 1 noname 0.1126 10 C6 5.5732 -1.2144 0.7847 C.2 1 noname 0.1645 11 C7 8.1354 -2.5262 1.4340 C.2 1 noname 0.0207 12 C8 5.6665 2.7242 -0.8270 C.2 1 noname 0.1328 13 C9 6.8994 -3.2167 1.4946 C.2 1 noname 0.0435 14 C10 8.9846 1.7206 -1.0865 C.2 1 noname -0.0559 15 C11 8.4481 2.2431 1.2016 C.2 1 noname -0.0559 16 C12 5.5674 2.4189 -2.2513 C.3 1 noname 0.0032 17 C13 9.1374 -2.8130 2.3536 C.2 1 noname -0.0085 18 C14 10.1512 2.4693 -0.9840 C.2 1 noname -0.0602 19 C15 9.6147 2.9918 1.3041 C.2 1 noname -0.0602 20 C16 6.8014 -4.4048 2.2093 C.2 1 noname -0.0071 21 C17 10.4662 3.1050 0.2114 C.2 1 noname -0.0615 22 C18 4.0938 2.3554 -2.6579 C.3 1 noname -0.0584 23 C19 8.9271 -3.7769 3.3327 C.2 1 noname -0.0518 24 C20 7.8264 -4.6856 3.1597 C.2 1 noname -0.0305 25 H1 6.7730 0.3645 -1.1101 H 1 noname 0.0369 26 H2 4.7811 1.0538 0.0710 H 1 noname 0.0353 27 H3 5.7719 2.0597 1.1549 H 1 noname 0.0353 28 H4 8.7534 1.2542 -1.9637 H 1 noname 0.0625 29 H5 7.8233 2.1601 2.0035 H 1 noname 0.0625 30 H6 6.0411 1.4577 -2.4507 H 1 noname 0.0343 31 H7 6.0695 3.1975 -2.8256 H 1 noname 0.0343 32 H8 10.0271 -2.3160 2.3100 H 1 noname 0.0631 33 H9 10.7760 2.5523 -1.7859 H 1 noname 0.0622 34 H10 9.8459 3.4583 2.1813 H 1 noname 0.0622 35 H11 6.0264 -5.0508 2.0596 H 1 noname 0.0650 36 H12 11.3223 3.6544 0.2866 H 1 noname 0.0622 37 H13 4.0198 2.1275 -3.7212 H 1 noname 0.0235 38 H14 3.5917 1.5768 -2.0836 H 1 noname 0.0235 39 H15 3.6201 3.3166 -2.4585 H 1 noname 0.0235 40 H16 9.5353 -3.8379 4.1493 H 1 noname 0.0622 41 H17 7.7785 -5.5363 3.7204 H 1 noname 0.0623 42 H18 6.9069 0.0619 1.9268 H 1 noname 0.0501 @BOND 1 1 10 1 2 1 13 1 3 2 9 2 4 3 10 2 5 4 12 2 6 5 6 1 7 5 7 1 8 5 8 1 9 5 25 1 10 6 9 1 11 6 10 1 12 6 42 1 13 7 12 1 14 7 26 1 15 7 27 1 16 8 14 2 17 8 15 1 18 9 11 1 19 11 13 1 20 11 17 2 21 12 16 1 22 13 20 2 23 14 18 1 24 14 28 1 25 15 19 2 26 15 29 1 27 16 22 1 28 16 30 1 29 16 31 1 30 17 23 1 31 17 32 1 32 18 21 2 33 18 33 1 34 19 21 1 35 19 34 1 36 20 24 1 37 20 35 1 38 21 36 1 39 22 37 1 40 22 38 1 41 22 39 1 42 23 24 2 43 23 40 1 44 24 41 1 @SUBSTRUCTURE 1 noname 1