@MOLECULE DB04763 42 43 1 SMALL USER_CHARGES @ATOM 1 S1 0.0355 -1.9544 -1.2919 S 1 noname -0.1230 2 O1 -0.2355 -2.6689 0.1024 O.2 1 noname -0.1998 3 O2 1.1066 -2.7913 -2.1169 O.2 1 noname -0.1998 4 N1 -1.4422 -1.8627 -2.1906 N.3 1 noname -0.0108 5 C1 0.6412 -0.3579 -1.0137 C.2 1 noname 0.0157 6 C2 1.2942 -0.0763 0.2297 C.2 1 noname 0.0123 7 C3 0.4703 0.6311 -2.0355 C.2 1 noname 0.0123 8 C4 1.7790 1.2518 0.4626 C.2 1 noname -0.0334 9 C5 0.9583 1.9564 -1.7937 C.2 1 noname -0.0334 10 C6 1.5880 2.2616 -0.5400 C.2 1 noname -0.0232 11 C7 2.1298 3.6039 -0.3179 C.3 1 noname 0.0676 12 C8 1.2190 4.6745 0.3477 C.3 1 noname 0.1413 13 N2 1.7318 6.0082 0.5776 N.2 1 noname -0.1091 14 C9 0.7840 6.8268 1.1780 C.2 1 noname 0.1021 15 C10 3.0168 6.4500 0.2482 C.2 1 noname 0.1021 16 C11 1.1082 8.1872 1.4850 C.2 1 noname -0.0165 17 C12 -0.5405 6.3010 1.4956 C.3 1 noname 0.0711 18 C13 3.3976 7.7940 0.5294 C.2 1 noname -0.0165 19 C14 3.9657 5.5369 -0.3821 C.3 1 noname 0.0711 20 C15 2.4215 8.6343 1.1469 C.2 1 noname -0.0461 21 C16 2.7839 10.0165 1.4467 C.3 1 noname -0.0001 22 H1 -1.8189 -0.9630 -2.4526 H 1 noname 0.1404 23 H2 -1.9272 -2.7090 -2.4526 H 1 noname 0.1404 24 H3 1.4195 -0.8553 0.9817 H 1 noname 0.0639 25 H4 -0.0202 0.3807 -2.9762 H 1 noname 0.0639 26 H5 2.2891 1.4921 1.3954 H 1 noname 0.0626 27 H6 0.8513 2.7265 -2.5576 H 1 noname 0.0626 28 H7 2.9525 3.4341 0.3767 H 1 noname 0.0376 29 H8 2.3332 3.9657 -1.3258 H 1 noname 0.0376 30 H9 0.3962 4.8454 -0.3465 H 1 noname 0.0919 31 H10 1.0155 4.3138 1.3559 H 1 noname 0.0919 32 H11 0.3860 8.8541 1.9559 H 1 noname 0.0686 33 H12 -0.6623 6.2526 2.5777 H 1 noname 0.0337 34 H13 -1.3024 6.9561 1.0731 H 1 noname 0.0337 35 H14 -0.6457 5.3017 1.0731 H 1 noname 0.0337 36 H15 4.3930 8.1635 0.2827 H 1 noname 0.0686 37 H16 4.5216 5.0020 0.3880 H 1 noname 0.0337 38 H17 3.4249 4.8222 -1.0024 H 1 noname 0.0337 39 H18 4.6591 6.1047 -1.0024 H 1 noname 0.0337 40 H19 2.8206 10.1563 2.5270 H 1 noname 0.0279 41 H20 3.7617 10.2368 1.0184 H 1 noname 0.0279 42 H21 2.0399 10.6882 1.0184 H 1 noname 0.0279 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 5 6 2 6 5 7 1 7 6 8 1 8 7 9 2 9 8 10 2 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 13 14 2 15 13 15 1 16 14 16 1 17 14 17 1 18 15 18 2 19 15 19 1 20 16 20 2 21 18 20 1 22 20 21 1 23 4 22 1 24 4 23 1 25 6 24 1 26 7 25 1 27 8 26 1 28 9 27 1 29 11 28 1 30 11 29 1 31 12 30 1 32 12 31 1 33 16 32 1 34 17 33 1 35 17 34 1 36 17 35 1 37 18 36 1 38 19 37 1 39 19 38 1 40 19 39 1 41 21 40 1 42 21 41 1 43 21 42 1 @SUBSTRUCTURE 1 noname 1