@MOLECULE (2s)-2-hydroxy-2-[8-(hydroxymethyl)-9-oxo-9,11-dihydroindolizino[1,2-b]quinolin-7-yl]butanoic acid 45 48 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C -2.9601 1.3159 -0.1382 C.3 1 UNL1 0.2170 2 C 3.8384 -1.5898 -0.0433 C.ar 1 UNL1 -0.1040 3 C 4.7267 2.0556 0.2628 C.ar 1 UNL1 -0.1337 4 C 6.0381 -0.4312 0.1195 C.ar 1 UNL1 -0.1438 5 C 6.0955 1.9860 0.3069 C.ar 1 UNL1 -0.1361 6 C 6.7554 0.7347 0.2346 C.ar 1 UNL1 -0.1374 7 C -3.5949 -1.6740 -0.2277 C.3 1 UNL1 0.0177 8 C -3.4658 1.5837 -1.5646 C.3 1 UNL1 -0.2534 9 C -2.3151 1.7990 -2.5418 C.3 1 UNL1 -0.4327 10 H -2.1644 2.5068 1.2457 H 1 UNL1 0.3351 11 H -3.7959 -1.5792 1.7523 H 1 UNL1 0.3327 12 O -1.2988 -3.3325 -0.3356 O.2 1 UNL1 -0.5209 13 O -3.9840 1.0650 2.0534 O.2 1 UNL1 -0.5214 14 C 1.3808 -2.4702 -0.1897 C.3 1 UNL1 -0.0588 15 O -2.4008 2.5411 0.2864 O.3 1 UNL1 -0.5269 16 O -5.2893 0.9161 0.2302 O.3 1 UNL1 -0.5355 17 O -4.3003 -1.3279 0.9492 O.3 1 UNL1 -0.5588 18 C -4.1013 1.0434 0.8558 C.2 1 UNL1 0.6201 19 C -1.9147 0.2162 -0.1084 C.ar 1 UNL1 0.0923 20 C -2.2063 -1.1171 -0.1925 C.ar 1 UNL1 -0.2701 21 C -1.1582 -2.1307 -0.2377 C.ar 1 UNL1 0.5810 22 H -6.0080 0.5903 0.8343 H 1 UNL1 0.3629 23 C 1.9046 -0.1331 -0.0015 C.ar 1 UNL1 0.1323 24 C 2.4861 -1.4596 -0.0796 C.ar 1 UNL1 -0.1142 25 C -0.5582 0.6562 -0.0363 C.ar 1 UNL1 -0.2786 26 C 0.4375 -0.2739 -0.0602 C.ar 1 UNL1 0.2115 27 C 3.9659 0.8592 0.1443 C.ar 1 UNL1 0.1334 28 C 4.6223 -0.3990 0.0724 C.ar 1 UNL1 -0.0624 29 N 2.5883 0.9782 0.1044 N.ar 1 UNL1 -0.3193 30 N 0.1554 -1.6303 -0.1652 N.ar 1 UNL1 -0.4125 31 H -0.3169 1.7215 0.0161 H 1 UNL1 0.2133 32 H 1.4177 -3.0620 -1.1333 H 1 UNL1 0.1788 33 H 1.3622 -3.1974 0.6547 H 1 UNL1 0.1806 34 H 4.3373 -2.5563 -0.0978 H 1 UNL1 0.1721 35 H -3.6131 -2.7798 -0.3326 H 1 UNL1 0.1545 36 H -4.2174 -1.2285 -1.0309 H 1 UNL1 0.1531 37 H -4.1148 0.7500 -1.8990 H 1 UNL1 0.1587 38 H -4.1184 2.4834 -1.5430 H 1 UNL1 0.1650 39 H 4.1913 3.0062 0.3166 H 1 UNL1 0.1809 40 H 6.5450 -1.3942 0.0635 H 1 UNL1 0.1596 41 H 6.6944 2.8923 0.3984 H 1 UNL1 0.1596 42 H 7.8446 0.7136 0.2723 H 1 UNL1 0.1580 43 H -1.7388 0.8812 -2.7069 H 1 UNL1 0.1467 44 H -2.6814 2.1382 -3.5166 H 1 UNL1 0.1406 45 H -1.6181 2.5630 -2.1694 H 1 UNL1 0.1630 @BOND 1 44 9 1 2 43 9 1 3 9 45 1 4 9 8 1 5 37 8 1 6 8 38 1 7 8 1 1 8 32 14 1 9 36 7 1 10 12 21 2 11 35 7 1 12 21 20 ar 13 21 30 ar 14 7 20 1 15 7 17 1 16 20 19 ar 17 14 30 1 18 14 24 1 19 14 33 1 20 30 26 ar 21 1 19 1 22 1 15 1 23 1 18 1 24 19 25 ar 25 34 2 1 26 24 2 ar 27 24 23 ar 28 26 25 ar 29 26 23 1 30 2 28 ar 31 25 31 1 32 23 29 ar 33 40 4 1 34 28 4 ar 35 28 27 ar 36 29 27 ar 37 4 6 ar 38 27 3 ar 39 16 22 1 40 16 18 1 41 6 42 1 42 6 5 ar 43 3 5 ar 44 3 39 1 45 15 10 1 46 5 41 1 47 18 13 2 48 17 11 1