@MOLECULE 91810526 43 44 1 SMALL USER_CHARGES @ATOM 1 S1 -2.0275 0.5854 0.5365 S 1 noname 0.0332 2 O1 0.8951 1.4071 2.3138 O.3 1 noname -0.2549 3 O2 4.1347 -0.2040 1.8526 O.3 1 noname -0.3892 4 O3 -0.6146 1.3058 -0.0472 O.3 1 noname -0.0747 5 O4 -1.6415 -0.4713 1.7977 O.3 1 noname -0.1146 6 O5 -2.7331 -0.2241 -0.6360 O.2 1 noname -0.1257 7 O6 -3.0144 1.7113 1.0717 O.2 1 noname -0.1257 8 N1 3.4987 -1.1108 4.4648 N.3 1 noname -0.3118 9 N2 0.2660 5.9876 2.6847 N.3 1 noname -0.0834 10 C1 2.8269 -0.0315 2.3783 C.3 1 noname 0.0904 11 C2 2.9025 0.0991 3.9008 C.3 1 noname 0.0239 12 C3 3.5709 -0.9859 5.9196 C.3 1 noname 0.0012 13 C4 2.2029 1.2346 1.7881 C.3 1 noname 0.0808 14 C5 0.4968 3.7893 2.4242 C.2 1 noname 0.0023 15 C6 0.3445 2.5243 1.7931 C.2 1 noname 0.0718 16 C7 -0.0773 4.9621 1.8924 C.2 1 noname -0.0764 17 C8 4.1949 -2.2521 6.5098 C.3 1 noname -0.0500 18 C9 4.4315 0.2250 6.2855 C.3 1 noname -0.0500 19 C10 -0.4194 2.4858 0.5789 C.2 1 noname 0.0548 20 C11 1.2185 4.1461 3.5525 C.2 1 noname -0.0268 21 C12 -0.8112 4.9532 0.6725 C.2 1 noname -0.0350 22 C13 -0.9795 3.6850 0.0200 C.2 1 noname 0.0160 23 C14 1.0508 5.5261 3.6800 C.2 1 noname -0.1230 24 H1 2.2138 -0.8942 2.1176 H 1 noname 0.0638 25 H2 1.8986 0.2315 4.3044 H 1 noname 0.0455 26 H3 3.5155 0.9618 4.1615 H 1 noname 0.0455 27 H4 2.5671 -0.8535 6.3232 H 1 noname 0.0459 28 H5 2.1491 1.1416 0.7034 H 1 noname 0.0599 29 H6 2.8160 2.0973 2.0488 H 1 noname 0.0599 30 H7 2.9239 -1.9197 4.2204 H 1 noname 0.1225 31 H8 4.4853 0.3181 7.3702 H 1 noname 0.0246 32 H9 4.2487 -2.1590 7.5945 H 1 noname 0.0246 33 H10 3.5818 -3.1148 6.2492 H 1 noname 0.0246 34 H11 5.1988 -2.3845 6.1063 H 1 noname 0.0246 35 H12 3.9869 1.1271 5.8651 H 1 noname 0.0246 36 H13 5.4353 0.0926 5.8820 H 1 noname 0.0246 37 H14 1.7581 3.5305 4.1610 H 1 noname 0.0643 38 H15 -1.2005 5.8100 0.2792 H 1 noname 0.0643 39 H16 -0.0056 6.9107 2.5622 H 1 noname 0.1522 40 H17 -1.5043 3.6349 -0.8532 H 1 noname 0.0652 41 H18 1.4608 6.1002 4.4166 H 1 noname 0.0789 42 H19 4.0863 -0.2877 0.8773 H 1 noname 0.2106 43 H20 -1.2992 -1.3113 1.4268 H 1 noname 0.2408 @BOND 1 1 4 1 2 1 5 1 3 1 6 2 4 1 7 2 5 2 13 1 6 2 15 1 7 3 10 1 8 3 42 1 9 4 19 1 10 5 43 1 11 8 11 1 12 8 12 1 13 8 30 1 14 9 16 1 15 9 23 1 16 9 39 1 17 10 11 1 18 10 13 1 19 10 24 1 20 11 25 1 21 11 26 1 22 12 17 1 23 12 18 1 24 12 27 1 25 13 28 1 26 13 29 1 27 14 15 1 28 14 16 2 29 14 20 1 30 15 19 2 31 16 21 1 32 17 32 1 33 17 33 1 34 17 34 1 35 18 31 1 36 18 35 1 37 18 36 1 38 19 22 1 39 20 23 2 40 20 37 1 41 21 22 2 42 21 38 1 43 22 40 1 44 23 41 1 @SUBSTRUCTURE 1 noname 1