@MOLECULE DB02049 48 50 1 SMALL USER_CHARGES @ATOM 1 Cl1 4.6330 10.8999 -7.2795 Cl 1 noname -0.0871 2 C1 4.5934 9.8203 -5.9838 C.2 1 noname -0.0197 3 C2 4.4837 10.3441 -4.6486 C.2 1 noname -0.0154 4 C3 4.6706 8.4096 -6.2547 C.2 1 noname -0.0154 5 C4 4.3909 9.4277 -3.5564 C.2 1 noname -0.0130 6 C5 4.5766 7.4934 -5.1616 C.2 1 noname -0.0130 7 C6 4.3779 8.0140 -3.8324 C.2 1 noname 0.0083 8 O1 3.9532 7.1612 -2.8381 O.3 1 noname -0.2012 9 C7 2.5741 6.9439 -2.7411 C.2 1 noname 0.0370 10 C8 2.1941 6.0067 -1.7217 C.2 1 noname 0.0001 11 C9 1.5908 7.5651 -3.5960 C.2 1 noname 0.0001 12 C10 0.8070 5.6550 -1.5833 C.2 1 noname 0.0254 13 C11 0.2329 7.2309 -3.4732 C.2 1 noname 0.0254 14 C12 -0.1142 6.2780 -2.4891 C.2 1 noname 0.0058 15 S1 -1.8669 6.0343 -2.3470 S 1 noname -0.0315 16 O2 -2.5476 6.1131 -3.8085 O.2 1 noname -0.1946 17 O3 -2.1686 4.5882 -1.7190 O.2 1 noname -0.1946 18 C13 -2.4899 7.3968 -1.2489 C.3 1 noname 0.0964 19 C14 -4.0509 7.4183 -1.2033 C.3 1 noname -0.0066 20 C15 -1.7194 7.2847 0.1112 C.3 1 noname -0.0066 21 C16 -2.0182 8.7148 -1.8664 C.3 1 noname 0.0458 22 C17 -4.6513 7.5366 0.2342 C.3 1 noname 0.0484 23 C18 -2.5205 6.4783 1.1803 C.3 1 noname 0.0484 24 C19 -2.4791 9.8298 -1.0443 C.2 1 noname 0.0836 25 O4 -3.9185 6.8597 1.2969 O.3 1 noname -0.3811 26 O5 -1.6502 10.6097 -0.5273 O.2 1 noname -0.2819 27 N1 -3.7908 10.0173 -0.8440 N.3 1 noname 0.0125 28 O6 -4.2012 11.0102 -0.1121 O.3 1 noname -0.3196 29 H1 4.4710 11.4188 -4.4673 H 1 noname 0.0639 30 H2 4.7984 8.0407 -7.2724 H 1 noname 0.0639 31 H3 4.3312 9.7996 -2.5336 H 1 noname 0.0650 32 H4 4.6548 6.4206 -5.3378 H 1 noname 0.0650 33 H5 2.9457 5.5698 -1.0642 H 1 noname 0.0650 34 H6 1.8789 8.2997 -4.3479 H 1 noname 0.0650 35 H7 0.4692 4.9478 -0.8257 H 1 noname 0.0639 36 H8 -0.5191 7.6912 -4.1141 H 1 noname 0.0639 37 H9 -4.3490 8.3282 -1.7241 H 1 noname 0.0309 38 H10 -4.3707 6.4461 -1.5782 H 1 noname 0.0309 39 H11 -0.8204 6.7037 -0.0945 H 1 noname 0.0309 40 H12 -1.6354 8.2999 0.4988 H 1 noname 0.0309 41 H13 -0.9297 8.7326 -1.8126 H 1 noname 0.0381 42 H14 -2.5182 8.8250 -2.8286 H 1 noname 0.0381 43 H15 -4.5985 8.5898 0.5098 H 1 noname 0.0566 44 H16 -5.6142 7.0260 0.2142 H 1 noname 0.0566 45 H17 -2.5509 5.4422 0.8429 H 1 noname 0.0566 46 H18 -2.0923 6.7226 2.1524 H 1 noname 0.0566 47 H19 -4.4801 9.4013 -1.2507 H 1 noname 0.1641 48 H20 -4.1075 10.7836 0.8161 H 1 noname 0.2380 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 2 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 2 11 9 11 1 12 10 12 1 13 11 13 2 14 12 14 2 15 13 14 1 16 14 15 1 17 15 16 2 18 15 17 2 19 15 18 1 20 18 19 1 21 18 20 1 22 18 21 1 23 19 22 1 24 20 23 1 25 21 24 1 26 22 25 1 27 23 25 1 28 24 26 2 29 24 27 1 30 27 28 1 31 3 29 1 32 4 30 1 33 5 31 1 34 6 32 1 35 10 33 1 36 11 34 1 37 12 35 1 38 13 36 1 39 19 37 1 40 19 38 1 41 20 39 1 42 20 40 1 43 21 41 1 44 21 42 1 45 22 43 1 46 22 44 1 47 23 45 1 48 23 46 1 49 27 47 1 50 28 48 1 @SUBSTRUCTURE 1 noname 1