@MOLECULE 2-[2,7-bis(2-carboxyethyl)-6-hydroxy-3-oxo-3h-xanthen-9-yl]terephthalic acid 58 61 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O 0.0772 3.1789 -0.9788 O.2 1 UNL1 -0.2442 2 O -4.6297 2.9585 -0.9788 O.3 1 UNL1 -0.4518 3 O 4.7018 3.5935 -0.7341 O.2 1 UNL1 -0.4565 4 O 1.3013 -0.8688 3.2137 O.3 1 UNL1 -0.5837 5 O -0.2630 0.4469 2.3278 O.2 1 UNL1 -0.4439 6 O -7.0320 -0.2622 2.2659 O.3 1 UNL1 -0.5707 7 O 3.7584 -0.0025 2.5227 O.3 1 UNL1 -0.5884 8 O 0.6078 -5.5614 -1.6864 O.3 1 UNL1 -0.5543 9 O -7.0892 -1.1057 0.2060 O.2 1 UNL1 -0.5104 10 O 4.2831 -1.6193 1.0848 O.2 1 UNL1 -0.5380 11 O 0.4695 -4.0123 -3.2819 O.2 1 UNL1 -0.4826 12 C 0.2894 0.3919 -0.5273 C.ar 1 UNL1 0.1047 13 C -0.9981 1.0183 -0.6522 C.ar 1 UNL1 -0.2156 14 C 1.4129 1.1445 -0.6748 C.ar 1 UNL1 -0.1459 15 C -1.0361 2.4038 -0.8729 C.ar 1 UNL1 0.3170 16 C 1.3093 2.5808 -0.8526 C.ar 1 UNL1 0.2889 17 C 0.3797 -1.0444 -0.2237 C.ar 1 UNL1 -0.0044 18 C -2.2181 0.3224 -0.5524 C.ar 1 UNL1 -0.0255 19 C -3.4271 0.9800 -0.6715 C.ar 1 UNL1 -0.1352 20 C 2.7574 0.6086 -0.6138 C.ar 1 UNL1 -0.1375 21 C 3.8452 1.4004 -0.6046 C.ar 1 UNL1 -0.0988 22 C -2.2368 3.1106 -1.0004 C.ar 1 UNL1 -0.4053 23 C -4.7258 0.2541 -0.5617 C.3 1 UNL1 -0.2357 24 C -3.4131 2.3797 -0.8894 C.ar 1 UNL1 0.3502 25 C 2.3676 3.4165 -0.8829 C.ar 1 UNL1 -0.4111 26 C 5.2207 0.8411 -0.4405 C.3 1 UNL1 -0.2530 27 C 3.7225 2.8807 -0.7382 C.ar 1 UNL1 0.4843 28 C 0.5100 -1.4886 1.0989 C.ar 1 UNL1 -0.0938 29 C 0.3857 -1.9709 -1.2646 C.ar 1 UNL1 -0.0991 30 C -5.2817 0.3964 0.8608 C.3 1 UNL1 -0.3400 31 C 5.4940 0.4983 1.0335 C.3 1 UNL1 -0.3326 32 C 0.5416 -3.3284 -0.9747 C.ar 1 UNL1 -0.0923 33 C 0.6887 -2.8420 1.3796 C.ar 1 UNL1 -0.0946 34 C 0.7075 -3.7686 0.3373 C.ar 1 UNL1 -0.0828 35 C 0.4344 -0.5212 2.2098 C.2 1 UNL1 0.6300 36 C -6.5311 -0.4055 1.0085 C.2 1 UNL1 0.6466 37 C 4.4917 -0.5107 1.5074 C.2 1 UNL1 0.6626 38 C 0.5366 -4.2729 -2.1088 C.2 1 UNL1 0.6299 39 H -2.1991 -0.7567 -0.3768 H 1 UNL1 0.1677 40 H 2.8501 -0.4824 -0.5613 H 1 UNL1 0.1810 41 H -2.2270 4.1821 -1.1698 H 1 UNL1 0.1908 42 H -4.6155 -0.8194 -0.8265 H 1 UNL1 0.1617 43 H -5.4624 0.6491 -1.2987 H 1 UNL1 0.1737 44 H 2.2744 4.4924 -1.0005 H 1 UNL1 0.1991 45 H 5.9848 1.5740 -0.7912 H 1 UNL1 0.1809 46 H 5.3591 -0.0612 -1.0744 H 1 UNL1 0.1625 47 H 0.2791 -1.6394 -2.3042 H 1 UNL1 0.1935 48 H -5.4834 1.4676 1.0937 H 1 UNL1 0.1930 49 H -4.5293 0.0797 1.6169 H 1 UNL1 0.1868 50 H 6.5201 0.0931 1.1539 H 1 UNL1 0.1744 51 H 5.4511 1.4224 1.6546 H 1 UNL1 0.1917 52 H 0.8252 -3.1758 2.4119 H 1 UNL1 0.1798 53 H 0.8563 -4.8315 0.5499 H 1 UNL1 0.1839 54 H -4.5748 3.9333 -1.1557 H 1 UNL1 0.3364 55 H 1.2364 -0.2698 4.0058 H 1 UNL1 0.3698 56 H -7.8651 -0.7690 2.4222 H 1 UNL1 0.3557 57 H 2.9707 -0.5371 2.7889 H 1 UNL1 0.3689 58 H 0.6154 -6.2171 -2.4300 H 1 UNL1 0.3624 @BOND 1 11 38 2 2 58 8 1 3 47 29 1 4 38 8 1 5 38 32 1 6 43 23 1 7 29 32 ar 8 29 17 ar 9 41 22 1 10 54 2 1 11 46 26 1 12 44 25 1 13 22 24 ar 14 22 15 ar 15 1 15 ar 16 1 16 ar 17 2 24 1 18 32 34 ar 19 24 19 ar 20 25 16 ar 21 25 27 ar 22 15 13 ar 23 16 14 1 24 42 23 1 25 45 26 1 26 27 3 2 27 27 21 ar 28 14 20 ar 29 14 12 ar 30 19 23 1 31 19 18 ar 32 13 18 ar 33 13 12 ar 34 20 21 ar 35 20 40 1 36 21 26 1 37 23 30 1 38 18 39 1 39 12 17 1 40 26 31 1 41 17 28 ar 42 9 36 2 43 34 53 1 44 34 33 ar 45 30 36 1 46 30 48 1 47 30 49 1 48 36 6 1 49 31 50 1 50 31 37 1 51 31 51 1 52 10 37 2 53 28 33 ar 54 28 35 1 55 33 52 1 56 37 7 1 57 35 5 2 58 35 4 1 59 6 56 1 60 7 57 1 61 4 55 1