@MOLECULE DB04750 40 43 1 SMALL USER_CHARGES @ATOM 1 F1 3.3435 1.3363 -0.3901 F 1 noname -0.1484 2 C1 2.0410 1.3319 -0.3514 C.2 1 noname 0.0798 3 C2 1.3150 2.5425 -0.1706 C.2 1 noname 0.1211 4 C3 1.4042 0.0730 -0.4201 C.2 1 noname 0.0507 5 O1 1.9179 3.6352 -0.0117 O.2 1 noname -0.2799 6 C4 -0.1013 2.5105 -0.1058 C.2 1 noname 0.0849 7 C5 -0.0038 -0.0194 -0.2422 C.2 1 noname 0.0259 8 C6 -0.7165 1.2251 -0.1320 C.2 1 noname 0.0226 9 C7 -0.7045 -1.2906 -0.1477 C.2 1 noname 0.0164 10 O2 -2.0719 1.1763 -0.0693 O.3 1 noname -0.1996 11 C8 -2.0947 -1.2275 0.2016 C.2 1 noname -0.0008 12 C9 -0.0885 -2.6228 -0.4266 C.2 1 noname 0.0367 13 C10 -2.7900 0.0269 0.0928 C.2 1 noname 0.0231 14 C11 -2.8221 -2.3924 0.5839 C.2 1 noname 0.0248 15 C12 -0.6319 -3.6654 -1.3088 C.2 1 noname 0.0281 16 C13 1.1580 -2.9018 0.2255 C.2 1 noname -0.0107 17 C14 -4.2082 0.1193 0.1277 C.2 1 noname 0.0234 18 C15 -4.2243 -2.3184 0.5765 C.2 1 noname 0.0416 19 C16 -1.7672 -3.7014 -2.0924 C.2 1 noname 0.0895 20 C17 0.0531 -4.8929 -1.5437 C.2 1 noname 0.0507 21 C18 1.8580 -4.1003 -0.0527 C.2 1 noname 0.0222 22 C19 -4.9118 -1.0998 0.3113 C.2 1 noname 0.0591 23 F2 -4.8619 -3.4463 0.7165 F 1 noname -0.1570 24 O3 -2.5452 -2.8105 -2.3901 O.2 1 noname -0.2589 25 O4 -2.0630 -4.9123 -2.6107 O.3 1 noname -0.2185 26 C20 1.3108 -5.0751 -0.9228 C.2 1 noname 0.0157 27 O5 -6.2716 -1.0961 0.2422 O.3 1 noname -0.2699 28 C21 2.0686 -6.3056 -1.1804 C.2 1 noname 0.0855 29 O6 3.1814 -6.4794 -0.6382 O.2 1 noname -0.2597 30 O7 1.5637 -7.2496 -2.0029 O.3 1 noname -0.2191 31 H1 1.9962 -0.8225 -0.6093 H 1 noname 0.0662 32 H2 -0.6873 3.4273 -0.0393 H 1 noname 0.0692 33 H3 -2.3196 -3.3151 0.8740 H 1 noname 0.0661 34 H4 1.5782 -2.1947 0.9407 H 1 noname 0.0629 35 H5 -4.7271 1.0718 0.0196 H 1 noname 0.0679 36 H6 -0.3723 -5.6695 -2.1793 H 1 noname 0.0639 37 H7 2.8301 -4.2747 0.4086 H 1 noname 0.0631 38 H8 -2.2156 -5.5369 -1.8979 H 1 noname 0.2216 39 H9 -6.6371 -1.0951 1.1299 H 1 noname 0.2183 40 H10 1.1839 -7.9596 -1.4802 H 1 noname 0.2216 @BOND 1 1 2 1 2 2 3 1 3 2 4 2 4 3 5 2 5 3 6 1 6 4 7 1 7 6 8 2 8 7 9 2 9 7 8 1 10 8 10 1 11 9 11 1 12 9 12 1 13 10 13 1 14 11 14 1 15 11 13 2 16 12 15 2 17 12 16 1 18 13 17 1 19 14 18 2 20 15 19 1 21 15 20 1 22 16 21 2 23 17 22 2 24 18 23 1 25 18 22 1 26 19 24 2 27 19 25 1 28 20 26 2 29 21 26 1 30 22 27 1 31 26 28 1 32 28 29 2 33 28 30 1 34 4 31 1 35 6 32 1 36 14 33 1 37 16 34 1 38 17 35 1 39 20 36 1 40 21 37 1 41 25 38 1 42 27 39 1 43 30 40 1 @SUBSTRUCTURE 1 noname 1