@MOLECULE mitorubrinic acid 46 48 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.1118 0.8986 -0.7567 O.3 1 UNL1111111111 -0.4228 2 O 3.6841 -0.6256 -0.6914 O.2 1 UNL1111111111 -0.2498 3 O -0.1232 -0.4089 -2.2448 O.2 1 UNL1111111111 -0.4246 4 O -1.3463 2.6241 1.0703 O.2 1 UNL1111111111 -0.4462 5 O -1.2436 -0.8781 0.2917 O.2 1 UNL1111111111 -0.5065 6 O -4.2428 1.7422 0.6253 O.3 1 UNL1111111111 -0.4602 7 O -7.6013 -1.5401 0.7579 O.3 1 UNL1111111111 -0.4640 8 O 8.2256 -2.0519 -0.0480 O.3 1 UNL1111111111 -0.5423 9 O 8.2333 -0.3110 1.3495 O.2 1 UNL1111111111 -0.4867 10 C -0.8097 1.4398 -0.9060 C.3 1 UNL1111111111 0.0914 11 C 0.1717 0.3586 -1.3631 C.2 1 UNL1111111111 0.4765 12 C -0.4547 2.1235 0.4258 C.2 1 UNL1111111111 0.4563 13 C 1.5115 0.3539 -0.7536 C.2 1 UNL1111111111 -0.3327 14 C 1.8454 1.2930 0.3007 C.2 1 UNL1111111111 0.1663 15 C -0.9446 2.4913 -1.9995 C.3 1 UNL1111111111 -0.4536 16 C 0.9418 2.1401 0.8367 C.2 1 UNL1111111111 -0.3704 17 C 3.2240 1.2260 0.7564 C.2 1 UNL1111111111 -0.2599 18 C 2.4233 -0.5548 -1.1682 C.2 1 UNL1111111111 0.2184 19 C -2.2319 -0.2739 -0.0422 C.2 1 UNL1111111111 0.6520 20 C -3.6362 -0.5634 0.1772 C.ar 1 UNL1111111111 -0.4232 21 C 4.0664 0.2949 0.2664 C.2 1 UNL1111111111 0.2014 22 C -4.0840 -1.9014 0.0882 C.ar 1 UNL1111111111 0.2577 23 C -4.5630 0.4535 0.4809 C.ar 1 UNL1111111111 0.4604 24 C -5.4233 -2.2016 0.2866 C.ar 1 UNL1111111111 -0.3854 25 C -5.9209 0.1692 0.6892 C.ar 1 UNL1111111111 -0.4694 26 C -3.1183 -2.9874 -0.2246 C.3 1 UNL1111111111 -0.4810 27 C 5.4597 0.0971 0.6364 C.2 1 UNL1111111111 -0.1082 28 C -6.3174 -1.1588 0.5819 C.ar 1 UNL1111111111 0.4130 29 C 6.2261 -0.8819 0.1383 C.2 1 UNL1111111111 -0.2049 30 C 7.6286 -1.0019 0.5701 C.2 1 UNL1111111111 0.6270 31 H -1.2723 2.0290 -2.9451 H 1 UNL1111111111 0.1824 32 H -1.7066 3.2407 -1.7347 H 1 UNL1111111111 0.1782 33 H -0.0005 3.0160 -2.1841 H 1 UNL1111111111 0.1610 34 H 1.1891 2.8348 1.6379 H 1 UNL1111111111 0.1907 35 H 3.5411 1.9436 1.5140 H 1 UNL1111111111 0.1902 36 H 2.2998 -1.3386 -1.9205 H 1 UNL1111111111 0.1973 37 H -5.7964 -3.2188 0.2199 H 1 UNL1111111111 0.1864 38 H -6.6089 0.9717 0.9244 H 1 UNL1111111111 0.1909 39 H -2.5897 -2.8028 -1.1750 H 1 UNL1111111111 0.1795 40 H -2.3295 -3.0520 0.5485 H 1 UNL1111111111 0.1917 41 H -3.5865 -3.9769 -0.2980 H 1 UNL1111111111 0.1611 42 H 5.8561 0.8174 1.3694 H 1 UNL1111111111 0.1929 43 H 5.8821 -1.6243 -0.5876 H 1 UNL1111111111 0.1993 44 H -3.2659 1.9446 0.4848 H 1 UNL1111111111 0.3771 45 H -8.1993 -0.7785 0.9655 H 1 UNL1111111111 0.3339 46 H 9.1740 -2.1750 0.2127 H 1 UNL1111111111 0.3589 @BOND 1 1 10 1 2 1 19 1 3 2 18 1 4 2 21 1 5 3 11 2 6 4 12 2 7 5 19 2 8 6 23 1 9 6 44 1 10 7 28 1 11 7 45 1 12 8 30 1 13 8 46 1 14 9 30 2 15 10 11 1 16 10 12 1 17 10 15 1 18 11 13 1 19 12 16 1 20 13 14 1 21 13 18 2 22 14 16 2 23 14 17 1 24 15 31 1 25 15 32 1 26 15 33 1 27 16 34 1 28 17 21 2 29 17 35 1 30 18 36 1 31 19 20 1 32 20 22 ar 33 20 23 ar 34 21 27 1 35 22 24 ar 36 22 26 1 37 23 25 ar 38 24 28 ar 39 24 37 1 40 25 28 ar 41 25 38 1 42 26 39 1 43 26 40 1 44 26 41 1 45 27 29 2 46 27 42 1 47 29 30 1 48 29 43 1