@MOLECULE 349087-34-9 50 52 1 SMALL USER_CHARGES @ATOM 1 C1 1.4838 -0.2551 0.0038 C.3 1 noname 0.0423 2 O1 0.0748 0.0644 -0.0147 O.3 1 noname -0.2682 3 C2 -0.3415 0.5928 1.1842 C.2 1 noname 0.0441 4 C3 -0.2280 1.9858 1.5258 C.2 1 noname 0.0139 5 C4 -0.4432 2.2706 2.9045 C.2 1 noname -0.0043 6 C5 -0.9541 1.3239 3.8084 C.2 1 noname -0.0389 7 C6 -1.2020 0.0099 3.3921 C.2 1 noname -0.0055 8 C7 -0.8661 -0.3612 2.0830 C.2 1 noname 0.0018 9 S1 -1.9042 -1.1520 4.5052 S.3 1 noname -0.1163 10 C8 -3.6736 -0.7176 4.5115 C.3 1 noname -0.0136 11 C9 0.1078 2.9963 0.5200 C.2 1 noname 0.0245 12 O2 0.2672 2.5299 -0.6347 O.2 1 noname -0.2924 13 N1 0.2508 4.4079 0.5909 N.3 1 noname -0.0658 14 C10 0.9518 5.1274 -0.4796 C.3 1 noname 0.0064 15 C11 0.4823 6.5758 -0.7744 C.3 1 noname -0.0367 16 C12 0.4379 7.4346 0.5179 C.3 1 noname -0.0349 17 C13 -0.5026 6.7050 1.5137 C.3 1 noname -0.0367 18 C14 -0.1412 5.2071 1.7379 C.3 1 noname 0.0064 19 C15 -0.0528 8.8978 0.2596 C.3 1 noname 0.0071 20 C16 0.8190 9.6865 -0.6575 C.2 1 noname -0.0577 21 C17 0.5221 9.7783 -2.0395 C.2 1 noname -0.0649 22 C18 1.3391 10.5290 -2.9050 C.2 1 noname -0.0634 23 C19 2.4610 11.2083 -2.3988 C.2 1 noname -0.0694 24 C20 2.7721 11.1255 -1.0299 C.2 1 noname -0.0634 25 C21 1.9595 10.3661 -0.1665 C.2 1 noname -0.0649 26 H1 1.8253 -0.3326 1.0360 H 1 noname 0.0535 27 H2 1.6477 -1.2049 -0.5054 H 1 noname 0.0535 28 H3 2.0413 0.5310 -0.5054 H 1 noname 0.0535 29 H4 -0.2050 3.2630 3.2872 H 1 noname 0.0632 30 H5 -1.1595 1.6109 4.8397 H 1 noname 0.0634 31 H6 -1.0130 -1.3930 1.7635 H 1 noname 0.0662 32 H7 -4.0230 -0.6318 5.5404 H 1 noname 0.0347 33 H8 -3.8160 0.2337 3.9989 H 1 noname 0.0347 34 H9 -4.2403 -1.4949 3.9989 H 1 noname 0.0347 35 H10 1.9771 5.2059 -0.1180 H 1 noname 0.0435 36 H11 0.7330 4.5467 -1.3757 H 1 noname 0.0435 37 H12 1.2453 7.0212 -1.4127 H 1 noname 0.0283 38 H13 -0.5462 6.4987 -1.1270 H 1 noname 0.0283 39 H14 1.4464 7.5256 0.9214 H 1 noname 0.0307 40 H15 -0.3536 7.1954 2.4756 H 1 noname 0.0283 41 H16 -1.4878 6.7080 1.0472 H 1 noname 0.0283 42 H17 0.7501 5.1985 2.3653 H 1 noname 0.0435 43 H18 -1.0542 4.7208 2.0815 H 1 noname 0.0435 44 H19 -1.0065 8.8197 -0.2623 H 1 noname 0.0318 45 H20 0.0047 9.4196 1.2149 H 1 noname 0.0318 46 H21 -0.3492 9.2628 -2.4435 H 1 noname 0.0625 47 H22 1.1028 10.5844 -3.9676 H 1 noname 0.0622 48 H23 3.0888 11.7982 -3.0667 H 1 noname 0.0622 49 H24 3.6434 11.6501 -0.6378 H 1 noname 0.0622 50 H25 2.2155 10.3038 0.8911 H 1 noname 0.0625 @BOND 1 1 2 1 2 2 3 1 3 3 4 2 4 4 5 1 5 5 6 2 6 6 7 1 7 7 8 2 8 3 8 1 9 7 9 1 10 9 10 1 11 4 11 1 12 11 12 2 13 11 13 1 14 13 14 1 15 14 15 1 16 15 16 1 17 16 17 1 18 17 18 1 19 13 18 1 20 16 19 1 21 19 20 1 22 20 21 2 23 21 22 1 24 22 23 2 25 23 24 1 26 24 25 2 27 20 25 1 28 1 26 1 29 1 27 1 30 1 28 1 31 5 29 1 32 6 30 1 33 8 31 1 34 10 32 1 35 10 33 1 36 10 34 1 37 14 35 1 38 14 36 1 39 15 37 1 40 15 38 1 41 16 39 1 42 17 40 1 43 17 41 1 44 18 42 1 45 18 43 1 46 19 44 1 47 19 45 1 48 21 46 1 49 22 47 1 50 23 48 1 51 24 49 1 52 25 50 1 @SUBSTRUCTURE 1 noname 1