@MOLECULE 71308678 51 51 1 SMALL USER_CHARGES @ATOM 1 S1 -2.1054 6.5691 3.1113 S 1 noname 0.0213 2 O1 1.1044 5.6749 1.3907 O.3 1 noname -0.3411 3 O2 -1.2715 5.0944 2.9040 O.3 1 noname -0.1012 4 O3 1.5043 7.9331 0.6878 O.3 1 noname -0.2274 5 O4 -0.8371 2.6075 3.8523 O.3 1 noname -0.3877 6 O5 3.1562 6.8318 -1.4561 O.3 1 noname -0.3846 7 O6 -0.0969 5.2837 -1.5809 O.3 1 noname -0.3859 8 O7 0.8476 3.0709 5.8771 O.3 1 noname -0.3934 9 O8 4.2886 4.2698 3.6693 O.2 1 noname -0.2986 10 O9 -2.7591 6.6326 4.6684 O.3 1 noname -0.1167 11 O10 -3.2761 6.6711 2.0403 O.2 1 noname -0.1286 12 O11 -1.0963 7.7813 2.9103 O.2 1 noname -0.1286 13 O12 1.8923 7.7081 6.5926 O.2 1 noname -0.2972 14 O13 -0.6110 9.3057 1.9646 O.3 1 noname -0.2091 15 O14 -1.2080 9.9386 -0.0711 O.2 1 noname -0.2457 16 N1 2.6102 6.1718 4.9287 N.3 1 noname -0.0724 17 C1 1.1052 5.9040 2.8338 C.3 1 noname 0.1140 18 C2 0.0280 4.9573 3.5375 C.3 1 noname 0.1394 19 C3 2.5518 5.8969 3.4436 C.3 1 noname 0.0986 20 C4 1.9506 6.5578 0.6011 C.3 1 noname 0.1927 21 C5 0.3287 3.3986 3.5484 C.3 1 noname 0.1078 22 C6 2.0628 6.1185 -0.8665 C.3 1 noname 0.1348 23 C7 0.7452 6.4407 -1.6144 C.3 1 noname 0.1061 24 C8 1.3392 2.8612 4.5615 C.3 1 noname 0.0719 25 C9 3.3163 4.6896 3.0183 C.2 1 noname 0.1369 26 C10 -0.0173 7.5538 -1.0668 C.2 1 noname 0.0429 27 C11 0.3423 8.2189 0.0582 C.2 1 noname 0.0720 28 C12 2.3907 7.5471 5.4576 C.2 1 noname 0.0391 29 C13 -0.4904 9.1800 0.6218 C.2 1 noname 0.1212 30 C14 2.7576 8.7069 4.6502 C.3 1 noname 0.0095 31 H1 0.7324 6.9260 2.9600 H 1 noname 0.0654 32 H2 -0.0842 5.2983 4.5784 H 1 noname 0.0680 33 H3 3.1334 6.6934 2.9936 H 1 noname 0.0576 34 H4 2.9806 6.4980 0.9291 H 1 noname 0.0956 35 H5 0.7211 3.0782 2.5753 H 1 noname 0.0653 36 H6 2.2930 5.0469 -0.8991 H 1 noname 0.0685 37 H7 0.9880 6.6814 -2.6534 H 1 noname 0.0676 38 H8 1.4883 1.7943 4.3951 H 1 noname 0.0591 39 H9 2.2880 3.3839 4.4406 H 1 noname 0.0591 40 H10 2.0889 5.4911 5.4894 H 1 noname 0.1318 41 H11 3.0049 4.1130 2.2339 H 1 noname 0.1060 42 H12 -0.8653 7.7815 -1.5303 H 1 noname 0.0633 43 H13 -1.5296 2.7742 3.1792 H 1 noname 0.2106 44 H14 3.2493 6.5686 -2.3955 H 1 noname 0.2108 45 H15 0.3593 4.5348 -2.0184 H 1 noname 0.2110 46 H16 1.4955 2.7263 6.5267 H 1 noname 0.2101 47 H17 1.8725 9.3156 4.4653 H 1 noname 0.0324 48 H18 3.1729 8.3714 3.6999 H 1 noname 0.0324 49 H19 3.5014 9.2997 5.1827 H 1 noname 0.0324 50 H20 -2.9063 5.7216 4.9983 H 1 noname 0.2408 51 H21 -1.2723 9.9362 2.3347 H 1 noname 0.2217 @BOND 1 1 3 1 2 1 10 1 3 1 11 2 4 1 12 2 5 17 2 1 6 20 2 1 7 18 3 1 8 4 20 1 9 4 27 1 10 21 5 1 11 5 43 1 12 22 6 1 13 6 44 1 14 23 7 1 15 7 45 1 16 8 24 1 17 8 46 1 18 9 25 2 19 10 50 1 20 13 28 2 21 14 29 1 22 14 51 1 23 15 29 2 24 19 16 1 25 16 28 1 26 16 40 1 27 17 18 1 28 17 19 1 29 17 31 1 30 18 21 1 31 18 32 1 32 19 25 1 33 19 33 1 34 20 22 1 35 20 34 1 36 21 24 1 37 21 35 1 38 22 23 1 39 22 36 1 40 23 26 1 41 23 37 1 42 24 38 1 43 24 39 1 44 25 41 1 45 26 27 2 46 26 42 1 47 27 29 1 48 28 30 1 49 30 47 1 50 30 48 1 51 30 49 1 @SUBSTRUCTURE 1 noname 1