@MOLECULE 1h-indol-3-yl beta-d-glucopyranosiduronic acid 37 39 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.1467 0.5958 0.3263 O.3 1 UNL111111111 -0.3999 2 O 0.7304 -0.5757 0.5631 O.3 1 UNL111111111 -0.2478 3 O -3.3400 -2.7989 0.3020 O.3 1 UNL111111111 -0.5584 4 O -0.5601 -2.8324 -0.5860 O.3 1 UNL111111111 -0.5343 5 O -4.4867 -0.3467 -0.7958 O.3 1 UNL111111111 -0.5638 6 O -3.9512 2.5340 -0.3337 O.3 1 UNL111111111 -0.6064 7 O -2.6566 2.5209 1.4865 O.2 1 UNL111111111 -0.4159 8 N 2.8950 1.9182 -0.8667 N.ar 1 UNL111111111 -0.3721 9 C -2.6790 -1.7373 -0.3547 C.3 1 UNL111111111 0.0719 10 C -1.2246 -1.8289 0.1493 C.3 1 UNL111111111 0.0667 11 C -3.3459 -0.4035 0.0312 C.3 1 UNL111111111 0.0563 12 C -0.4539 -0.5410 -0.2006 C.3 1 UNL111111111 0.2583 13 C -2.4090 0.7906 -0.2602 C.3 1 UNL111111111 -0.0175 14 C -2.9449 2.0246 0.4401 C.2 1 UNL111111111 0.6043 15 C 1.6932 0.2588 0.0866 C.ar 1 UNL111111111 0.0988 16 C 3.0773 -0.1011 0.1987 C.ar 1 UNL111111111 -0.1247 17 C 3.8051 0.9683 -0.4166 C.ar 1 UNL111111111 0.1284 18 C 1.5977 1.4891 -0.5431 C.ar 1 UNL111111111 -0.1306 19 C 3.7653 -1.1915 0.7379 C.ar 1 UNL111111111 -0.0656 20 C 5.2055 0.9385 -0.5116 C.ar 1 UNL111111111 -0.2322 21 C 5.1449 -1.2058 0.6555 C.ar 1 UNL111111111 -0.2129 22 C 5.8529 -0.1542 0.0304 C.ar 1 UNL111111111 -0.0919 23 H -2.7428 -1.9127 -1.4548 H 1 UNL111111111 0.1554 24 H -1.1759 -2.0628 1.2365 H 1 UNL111111111 0.1690 25 H -3.6825 -0.4174 1.0926 H 1 UNL111111111 0.1589 26 H -0.2627 -0.4118 -1.2852 H 1 UNL111111111 0.1406 27 H -2.3012 0.9654 -1.3586 H 1 UNL111111111 0.1700 28 H -4.2947 -2.7973 0.0662 H 1 UNL111111111 0.3382 29 H -0.9943 -3.7003 -0.4217 H 1 UNL111111111 0.3337 30 H -4.8299 0.5760 -0.8630 H 1 UNL111111111 0.3437 31 H 0.7320 2.0806 -0.7692 H 1 UNL111111111 0.1809 32 H 3.1215 2.7837 -1.2923 H 1 UNL111111111 0.3148 33 H 3.2076 -2.0010 1.2069 H 1 UNL111111111 0.1619 34 H 5.7483 1.7429 -0.9907 H 1 UNL111111111 0.1558 35 H -4.3672 3.3476 0.0388 H 1 UNL111111111 0.3661 36 H 5.7066 -2.0399 1.0695 H 1 UNL111111111 0.1534 37 H 6.9399 -0.2158 -0.0192 H 1 UNL111111111 0.1469 @BOND 1 1 12 1 2 1 13 1 3 2 12 1 4 2 15 1 5 3 9 1 6 3 28 1 7 4 10 1 8 4 29 1 9 5 11 1 10 5 30 1 11 6 14 1 12 6 35 1 13 7 14 2 14 8 17 ar 15 8 18 ar 16 8 32 1 17 9 10 1 18 9 11 1 19 9 23 1 20 10 12 1 21 10 24 1 22 11 13 1 23 11 25 1 24 12 26 1 25 13 14 1 26 13 27 1 27 15 16 ar 28 15 18 ar 29 16 17 ar 30 16 19 ar 31 17 20 ar 32 18 31 1 33 19 21 ar 34 19 33 1 35 20 22 ar 36 20 34 1 37 21 22 ar 38 21 36 1 39 22 37 1