@MOLECULE 73425471 50 51 1 SMALL USER_CHARGES @ATOM 1 S1 3.0236 2.5334 -0.9708 S 1 noname -0.1229 2 O1 -1.1216 -2.1893 0.2746 O.3 1 noname -0.3870 3 O2 -6.7901 0.4865 1.0647 O.3 1 noname -0.2642 4 O3 3.0401 2.7851 0.6142 O.2 1 noname -0.1996 5 O4 2.3678 3.8241 -1.6521 O.2 1 noname -0.1996 6 O5 -9.3372 1.5211 0.6950 O.3 1 noname -0.2673 7 N1 -3.2406 -0.3915 0.7076 N.3 1 noname -0.3114 8 N2 4.7222 2.4157 -1.4053 N.3 1 noname -0.0106 9 C1 -0.8900 -0.7804 0.2435 C.3 1 noname 0.0916 10 C2 0.1868 -0.3973 -0.7108 C.2 1 noname -0.0284 11 C3 -2.1583 -0.0341 -0.1894 C.3 1 noname 0.0256 12 C4 2.0285 1.1208 -1.3787 C.2 1 noname 0.0127 13 C5 0.9977 0.7474 -0.4761 C.2 1 noname 0.0216 14 C6 2.1823 0.3757 -2.5846 C.2 1 noname 0.0140 15 C7 0.3710 -1.1471 -1.8995 C.2 1 noname -0.0203 16 C8 -4.4551 0.3240 0.2968 C.3 1 noname 0.0194 17 C9 1.3701 -0.7750 -2.8101 C.2 1 noname -0.0407 18 C10 -5.4965 -0.1028 1.2896 C.3 1 noname 0.0660 19 C11 3.1356 0.7133 -3.6620 C.3 1 noname 0.0146 20 C12 -7.7781 0.1119 1.9582 C.2 1 noname 0.0246 21 C13 -9.0787 0.6561 1.7445 C.2 1 noname 0.0248 22 C14 -7.5813 -0.7804 3.0533 C.2 1 noname -0.0226 23 C15 -10.1048 0.3231 2.6463 C.2 1 noname -0.0229 24 C16 -8.6083 -1.1222 3.9261 C.2 1 noname -0.0640 25 C17 -9.8757 -0.5724 3.7297 C.2 1 noname -0.0638 26 C18 -9.7743 0.8295 -0.4875 C.3 1 noname 0.0424 27 H1 -0.6186 -0.4885 1.2622 H 1 noname 0.0665 28 H2 -2.4354 -0.3238 -1.2088 H 1 noname 0.0458 29 H3 -1.9995 1.0498 -0.1512 H 1 noname 0.0458 30 H4 0.8085 1.3151 0.3702 H 1 noname 0.0643 31 H5 -2.9770 -0.1033 1.6585 H 1 noname 0.1224 32 H6 -0.2389 -1.9679 -2.1238 H 1 noname 0.0626 33 H7 -4.7869 0.0072 -0.6890 H 1 noname 0.0452 34 H8 -4.3377 1.4007 0.3727 H 1 noname 0.0452 35 H9 1.4693 -1.3761 -3.6530 H 1 noname 0.0626 36 H10 -5.5611 -1.1949 1.1987 H 1 noname 0.0585 37 H11 -5.1147 0.2112 2.2687 H 1 noname 0.0585 38 H12 2.6576 0.6696 -4.6314 H 1 noname 0.0280 39 H13 3.5320 1.6936 -3.5719 H 1 noname 0.0280 40 H14 3.9510 -0.0009 -3.6176 H 1 noname 0.0280 41 H15 -0.2315 -2.5635 0.4190 H 1 noname 0.2109 42 H16 4.8096 2.2303 -2.3950 H 1 noname 0.1404 43 H17 5.1572 1.6567 -0.8768 H 1 noname 0.1404 44 H18 -6.6999 -1.2336 3.2805 H 1 noname 0.0651 45 H19 -11.0461 0.7146 2.5294 H 1 noname 0.0651 46 H20 -8.4080 -1.7762 4.6950 H 1 noname 0.0623 47 H21 -10.6288 -0.8293 4.3755 H 1 noname 0.0623 48 H22 -9.9640 1.5517 -1.2816 H 1 noname 0.0535 49 H23 -10.6903 0.2803 -0.2695 H 1 noname 0.0535 50 H24 -9.0001 0.1323 -0.8078 H 1 noname 0.0535 @BOND 1 1 4 2 2 1 5 2 3 1 8 1 4 1 12 1 5 9 2 1 6 2 41 1 7 3 18 1 8 3 20 1 9 6 21 1 10 6 26 1 11 7 11 1 12 7 16 1 13 7 31 1 14 8 42 1 15 8 43 1 16 9 10 1 17 9 11 1 18 9 27 1 19 10 13 2 20 10 15 1 21 11 28 1 22 11 29 1 23 12 13 1 24 12 14 2 25 13 30 1 26 14 17 1 27 14 19 1 28 15 17 2 29 15 32 1 30 16 18 1 31 16 33 1 32 16 34 1 33 17 35 1 34 18 36 1 35 18 37 1 36 19 38 1 37 19 39 1 38 19 40 1 39 20 21 1 40 20 22 2 41 21 23 2 42 22 24 1 43 22 44 1 44 23 25 1 45 23 45 1 46 24 25 2 47 24 46 1 48 25 47 1 49 26 48 1 50 26 49 1 51 26 50 1 @SUBSTRUCTURE 1 noname 1