@MOLECULE 5-(2,5-dioxo-2,5-dihydro-1h-pyrrol-1-yl)-2-(6-hydroxy-3-oxo-3h-xanthen-9-yl)benzoic acid 45 49 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C 3.5315 -3.4950 -0.1700 C.ar 1 UNL1 0.3800 2 O 4.1812 -4.6769 -0.1322 O.3 1 UNL1 -0.4544 3 C 4.2016 -2.2781 -0.2431 C.ar 1 UNL1 -0.4185 4 O 4.1169 0.0307 -0.3450 O.2 1 UNL1 -0.2535 5 C 3.4083 -1.1267 -0.2768 C.ar 1 UNL1 0.3305 6 O 4.2373 4.6693 -0.5425 O.2 1 UNL1 -0.4581 7 C 3.4341 1.2258 -0.3636 C.ar 1 UNL1 0.2838 8 O 0.5856 -1.0226 2.5634 O.2 1 UNL1 -0.4711 9 C 4.2134 2.3242 -0.4328 C.ar 1 UNL1 -0.4089 10 O -0.5378 0.8493 3.0357 O.3 1 UNL1 -0.5295 11 C 3.5889 3.6491 -0.4618 C.ar 1 UNL1 0.4888 12 C 2.1080 3.6861 -0.3877 C.ar 1 UNL1 -0.2662 13 C 1.3710 2.5659 -0.3237 C.ar 1 UNL1 -0.0768 14 C 1.9832 1.2472 -0.3186 C.ar 1 UNL1 -0.1692 15 C 1.2891 0.0776 -0.2728 C.ar 1 UNL1 0.1261 16 C 2.0051 -1.1691 -0.2486 C.ar 1 UNL1 -0.2440 17 C 1.3785 -2.4305 -0.1672 C.ar 1 UNL1 0.0252 18 C 2.1244 -3.5898 -0.1339 C.ar 1 UNL1 -0.3016 19 C -0.1811 0.0488 -0.2646 C.ar 1 UNL1 -0.0276 20 C -0.8680 0.1346 -1.4777 C.ar 1 UNL1 -0.1144 21 C -2.2570 0.1168 -1.5032 C.ar 1 UNL1 -0.1748 22 C -2.9756 0.0096 -0.3025 C.ar 1 UNL1 0.2082 23 C -2.2943 -0.0718 0.9212 C.ar 1 UNL1 -0.1563 24 C -0.9036 -0.0564 0.9253 C.ar 1 UNL1 -0.0794 25 C -0.1901 -0.1724 2.2174 C.2 1 UNL1 0.6295 26 N -4.3889 -0.0164 -0.3250 N.am 1 UNL1 -0.5748 27 C -5.1873 -0.4942 -1.4139 C.2 1 UNL1 0.5678 28 C -6.6201 -0.3159 -0.9799 C.2 1 UNL1 -0.1855 29 C -6.6510 0.2221 0.2450 C.2 1 UNL1 -0.1838 30 C -5.2416 0.4418 0.7333 C.2 1 UNL1 0.5648 31 O -4.8584 0.8962 1.7689 O.2 1 UNL1 -0.3814 32 O -4.7542 -0.9381 -2.4354 O.2 1 UNL1 -0.3962 33 H 5.1670 -4.5725 -0.1431 H 1 UNL1 0.3357 34 H 5.2828 -2.2032 -0.2658 H 1 UNL1 0.1908 35 H 5.2978 2.2873 -0.4687 H 1 UNL1 0.1973 36 H -0.0702 0.8294 3.9108 H 1 UNL1 0.3560 37 H 1.6702 4.6826 -0.3879 H 1 UNL1 0.1762 38 H 0.2800 2.6015 -0.2662 H 1 UNL1 0.1637 39 H 0.2867 -2.4803 -0.1224 H 1 UNL1 0.1668 40 H 1.6586 -4.5703 -0.0676 H 1 UNL1 0.1858 41 H -0.3085 0.2183 -2.4126 H 1 UNL1 0.1756 42 H -2.7785 0.1861 -2.4602 H 1 UNL1 0.1859 43 H -2.8397 -0.1370 1.8671 H 1 UNL1 0.1962 44 H -7.4237 -0.6100 -1.6345 H 1 UNL1 0.1955 45 H -7.4873 0.4922 0.8684 H 1 UNL1 0.1959 @BOND 1 42 21 1 2 32 27 2 3 41 20 1 4 44 28 1 5 21 20 ar 6 21 22 ar 7 20 19 ar 8 27 28 1 9 27 26 am 10 28 29 2 11 6 11 2 12 35 9 1 13 11 9 ar 14 11 12 ar 15 9 7 ar 16 37 12 1 17 12 13 ar 18 7 4 ar 19 7 14 1 20 4 5 ar 21 26 22 1 22 26 30 am 23 13 14 ar 24 13 38 1 25 14 15 ar 26 22 23 ar 27 5 16 ar 28 5 3 ar 29 15 19 1 30 15 16 ar 31 34 3 1 32 19 24 ar 33 16 17 ar 34 3 1 ar 35 1 18 ar 36 1 2 1 37 17 18 ar 38 17 39 1 39 33 2 1 40 18 40 1 41 29 30 1 42 29 45 1 43 30 31 2 44 23 24 ar 45 23 43 1 46 24 25 1 47 25 8 2 48 25 10 1 49 10 36 1