@MOLECULE 117587620 44 46 1 SMALL USER_CHARGES @ATOM 1 S1 2.3059 -0.3120 1.5669 S.3 1 noname 0.0000 2 O1 -1.8618 1.0348 0.1485 O.2 1 noname 0.0000 3 O2 -2.2094 -1.6552 -0.9454 O.3 1 noname 0.0000 4 O3 2.4817 3.1029 0.1027 O.2 1 noname 0.0000 5 O4 -2.2490 -3.0672 0.8088 O.2 1 noname 0.0000 6 N1 0.0072 -0.4810 0.2898 N.3 1 noname 0.0000 7 N2 0.7206 2.3467 1.1808 N.3 1 noname 0.0000 8 N3 0.9362 4.9815 2.4479 N.3 1 noname 0.0000 9 N4 0.2572 -4.6793 0.5408 N.2 1 noname 0.0000 10 N5 0.1177 -5.8265 0.6530 N.1 1 noname 0.0000 11 N6 -0.0219 -6.9736 0.7652 N.2 1 noname 0.0000 12 C1 1.2853 0.1406 0.1163 C.3 1 noname 0.0000 13 C2 0.5000 1.4778 0.0592 C.3 1 noname 0.0000 14 C3 -0.6691 0.6703 0.1764 C.2 1 noname 0.0000 15 C4 -0.3141 -1.7487 0.5837 C.2 1 noname 0.0000 16 C5 0.5984 -2.5144 1.2554 C.2 1 noname 0.0000 17 C6 1.9319 -2.1029 1.7096 C.3 1 noname 0.0000 18 C7 1.7713 3.2177 1.1206 C.2 1 noname 0.0000 19 C8 0.4523 -3.8982 1.6554 C.3 1 noname 0.0000 20 C9 -1.6413 -2.1918 0.1554 C.2 1 noname 0.0000 21 C10 2.1423 4.2075 2.1686 C.3 1 noname 0.0000 22 C11 3.3359 5.1293 1.9186 C.2 1 noname 0.0000 23 C12 3.6728 6.0593 2.9497 C.2 1 noname 0.0000 24 C13 4.1719 5.1708 0.7334 C.2 1 noname 0.0000 25 C14 4.7497 6.9641 2.8179 C.2 1 noname 0.0000 26 C15 5.2508 6.0772 0.6097 C.2 1 noname 0.0000 27 C16 5.5465 6.9808 1.6508 C.2 1 noname 0.0000 28 H1 1.7821 -0.1214 -0.8277 H 1 noname 0.0000 29 H2 0.5216 1.9508 -0.9276 H 1 noname 0.0000 30 H3 0.1286 2.2788 1.9688 H 1 noname 0.0000 31 H4 2.0796 -2.4239 2.7407 H 1 noname 0.0000 32 H5 2.6387 -2.6848 1.1180 H 1 noname 0.0000 33 H6 -0.4050 -3.9952 2.3216 H 1 noname 0.0000 34 H7 1.3541 -4.2237 2.1739 H 1 noname 0.0000 35 H8 2.2922 3.6379 3.0836 H 1 noname 0.0000 36 H9 0.1990 4.3559 2.7792 H 1 noname 0.0000 37 H10 0.6269 5.4503 1.5941 H 1 noname 0.0000 38 H11 -3.1848 -1.5841 -1.0082 H 1 noname 0.0000 39 H12 3.1539 6.1083 3.8090 H 1 noname 0.0000 40 H13 4.0714 4.5840 -0.0925 H 1 noname 0.0000 41 H14 4.9551 7.6148 3.5761 H 1 noname 0.0000 42 H15 5.8183 6.0770 -0.2378 H 1 noname 0.0000 43 H16 6.3232 7.6361 1.5630 H 1 noname 0.0000 44 H17 -0.7093 -7.3106 1.3020 H 1 noname 0.0000 @BOND 1 1 12 1 2 1 17 1 3 2 14 2 4 3 20 1 5 3 38 1 6 4 18 2 7 5 20 2 8 6 12 1 9 6 14 1 10 6 15 1 11 13 7 1 12 7 18 1 13 7 30 1 14 21 8 1 15 8 36 1 16 8 37 1 17 9 10 2 18 9 19 1 19 10 11 2 20 11 44 1 21 12 13 1 22 12 28 1 23 13 14 1 24 13 29 1 25 15 16 2 26 15 20 1 27 16 17 1 28 16 19 1 29 17 31 1 30 17 32 1 31 18 21 1 32 19 33 1 33 19 34 1 34 21 22 1 35 21 35 1 36 22 23 2 37 22 24 1 38 23 25 1 39 23 39 1 40 24 26 2 41 24 40 1 42 25 27 2 43 25 41 1 44 26 27 1 45 26 42 1 46 27 43 1 @SUBSTRUCTURE 1 noname 1