@MOLECULE urobilin 85 88 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.7431 0.4282 1.4093 O.2 1 UNL1111111111 -0.5166 2 O -4.0560 -1.1786 -1.6613 O.2 1 UNL1111111111 -0.5099 3 O 5.5918 3.8183 2.8298 O.3 1 UNL1111111111 -0.5728 4 O 6.3169 3.7751 0.7237 O.2 1 UNL1111111111 -0.5130 5 O 5.7814 -4.0630 -2.6524 O.3 1 UNL1111111111 -0.5649 6 O 6.4320 -3.5979 -0.5707 O.2 1 UNL1111111111 -0.5090 7 N -2.1567 1.9240 0.7115 N.am 1 UNL1111111111 -0.6321 8 N 0.5366 1.2796 -0.8125 N.ar 1 UNL1111111111 -0.2784 9 N -2.2130 -2.3020 -0.8963 N.am 1 UNL1111111111 -0.6220 10 N 0.4982 -1.1854 0.4211 N.2 1 UNL1111111111 -0.4651 11 C -2.1048 3.1319 -0.1408 C.3 1 UNL1111111111 0.0834 12 C -1.2332 2.9168 -1.3933 C.3 1 UNL1111111111 -0.3117 13 C 0.1614 2.5898 -1.0218 C.ar 1 UNL1111111111 0.0485 14 C -3.5760 3.3500 -0.5057 C.2 1 UNL1111111111 -0.0382 15 C -1.9280 -3.3350 0.1215 C.3 1 UNL1111111111 0.0820 16 C 1.2967 3.4036 -0.8350 C.ar 1 UNL1111111111 -0.0819 17 C 2.3891 2.5512 -0.5298 C.ar 1 UNL1111111111 -0.0559 18 C -1.1505 -2.7588 1.3190 C.3 1 UNL1111111111 -0.3314 19 C 1.8961 1.2288 -0.4976 C.ar 1 UNL1111111111 -0.0241 20 C -4.3395 2.3935 0.0577 C.2 1 UNL1111111111 -0.0892 21 C 0.2182 -2.3794 0.8972 C.2 1 UNL1111111111 0.2064 22 C -3.3282 -3.8095 0.5229 C.2 1 UNL1111111111 -0.0042 23 C -3.9979 4.4887 -1.3507 C.3 1 UNL1111111111 -0.2550 24 C 2.4580 -2.4795 0.4627 C.2 1 UNL1111111111 -0.0341 25 C 1.4262 -3.2476 0.9185 C.2 1 UNL1111111111 -0.0843 26 C 1.9103 -1.1299 0.1740 C.2 1 UNL1111111111 0.0202 27 C -3.4626 1.4363 0.8096 C.2 1 UNL1111111111 0.5923 28 C 3.7848 2.9572 -0.2716 C.3 1 UNL1111111111 -0.2449 29 C -4.2673 -3.0904 -0.1230 C.2 1 UNL1111111111 -0.1172 30 C 2.5561 -0.0068 -0.2027 C.2 1 UNL1111111111 -0.0420 31 C 1.3279 4.8735 -0.9357 C.3 1 UNL1111111111 -0.4222 32 C -3.5926 -2.0555 -0.9764 C.2 1 UNL1111111111 0.5949 33 C 3.8694 -2.8602 0.2588 C.3 1 UNL1111111111 -0.2596 34 C -5.7867 2.1535 0.0011 C.3 1 UNL1111111111 -0.4299 35 C -5.7430 -3.1593 -0.0516 C.3 1 UNL1111111111 -0.2399 36 C -3.4881 -4.9257 1.4692 C.3 1 UNL1111111111 -0.4439 37 C 3.9953 3.2152 1.2241 C.3 1 UNL1111111111 -0.3355 38 C -4.2827 5.7137 -0.4760 C.3 1 UNL1111111111 -0.4277 39 C 1.4079 -4.6598 1.3222 C.3 1 UNL1111111111 -0.4334 40 C 4.1036 -3.2959 -1.1954 C.3 1 UNL1111111111 -0.3351 41 C -6.2377 -2.2383 1.0696 C.3 1 UNL1111111111 -0.4289 42 C 5.4080 3.6205 1.4956 C.2 1 UNL1111111111 0.6457 43 C 5.5445 -3.6456 -1.3811 C.2 1 UNL1111111111 0.6445 44 H -1.7103 3.9873 0.4646 H 1 UNL1111111111 0.1586 45 H -1.6780 2.1141 -2.0273 H 1 UNL1111111111 0.1794 46 H -1.2593 3.8290 -2.0268 H 1 UNL1111111111 0.1692 47 H -1.3520 -4.1630 -0.3633 H 1 UNL1111111111 0.1549 48 H -1.6954 -1.8687 1.7278 H 1 UNL1111111111 0.2039 49 H -1.1247 -3.4935 2.1473 H 1 UNL1111111111 0.1687 50 H -1.3341 1.3983 0.9129 H 1 UNL1111111111 0.3304 51 H -0.0779 0.4866 -0.7401 H 1 UNL1111111111 0.3401 52 H -3.2287 4.7296 -2.1134 H 1 UNL1111111111 0.1453 53 H -4.9043 4.2209 -1.9327 H 1 UNL1111111111 0.1549 54 H 4.0499 3.8656 -0.8568 H 1 UNL1111111111 0.1633 55 H 4.5070 2.1873 -0.6306 H 1 UNL1111111111 0.1611 56 H 3.6470 0.0002 -0.2820 H 1 UNL1111111111 0.1729 57 H -1.5207 -1.6219 -1.1332 H 1 UNL1111111111 0.3234 58 H 1.9796 5.3232 -0.1715 H 1 UNL1111111111 0.1542 59 H 0.3323 5.3206 -0.8068 H 1 UNL1111111111 0.1476 60 H 1.7054 5.2067 -1.9150 H 1 UNL1111111111 0.1546 61 H 4.5523 -2.0196 0.5229 H 1 UNL1111111111 0.1710 62 H 4.1678 -3.6765 0.9559 H 1 UNL1111111111 0.1675 63 H -6.0921 -4.1980 0.1194 H 1 UNL1111111111 0.1380 64 H -6.1884 -2.8465 -1.0229 H 1 UNL1111111111 0.1597 65 H -6.2226 2.0908 1.0118 H 1 UNL1111111111 0.1665 66 H -6.3304 2.9286 -0.5538 H 1 UNL1111111111 0.1504 67 H -6.0054 1.1818 -0.4820 H 1 UNL1111111111 0.1816 68 H -3.1276 -4.6597 2.4761 H 1 UNL1111111111 0.1640 69 H -4.5427 -5.2229 1.5839 H 1 UNL1111111111 0.1635 70 H -2.9345 -5.8207 1.1472 H 1 UNL1111111111 0.1583 71 H 3.7286 2.3165 1.8218 H 1 UNL1111111111 0.1905 72 H 3.2976 4.0052 1.5897 H 1 UNL1111111111 0.1854 73 H -3.3944 6.0233 0.0836 H 1 UNL1111111111 0.1449 74 H -4.6092 6.5673 -1.0786 H 1 UNL1111111111 0.1404 75 H -5.0716 5.5032 0.2564 H 1 UNL1111111111 0.1512 76 H 1.1566 -4.7873 2.3872 H 1 UNL1111111111 0.1617 77 H 2.3774 -5.1579 1.1698 H 1 UNL1111111111 0.1599 78 H 0.6618 -5.2322 0.7487 H 1 UNL1111111111 0.1591 79 H 3.4594 -4.1654 -1.4580 H 1 UNL1111111111 0.1856 80 H 3.8010 -2.4963 -1.9067 H 1 UNL1111111111 0.1905 81 H -5.8002 -2.5136 2.0364 H 1 UNL1111111111 0.1455 82 H -7.3259 -2.2677 1.1660 H 1 UNL1111111111 0.1365 83 H -5.9410 -1.1954 0.8765 H 1 UNL1111111111 0.1702 84 H 6.5110 4.0786 3.0738 H 1 UNL1111111111 0.3551 85 H 6.7229 -4.3107 -2.8203 H 1 UNL1111111111 0.3567 @BOND 1 1 27 2 2 2 32 2 3 3 42 1 4 3 84 1 5 4 42 2 6 5 43 1 7 5 85 1 8 6 43 2 9 7 11 1 10 7 27 am 11 7 50 1 12 8 13 ar 13 8 19 ar 14 8 51 1 15 9 15 1 16 9 32 am 17 9 57 1 18 10 21 2 19 10 26 1 20 11 12 1 21 11 14 1 22 11 44 1 23 12 13 1 24 12 45 1 25 12 46 1 26 13 16 ar 27 14 20 2 28 14 23 1 29 15 18 1 30 15 22 1 31 15 47 1 32 16 17 ar 33 16 31 1 34 17 19 ar 35 17 28 1 36 18 21 1 37 18 48 1 38 18 49 1 39 19 30 1 40 20 27 1 41 20 34 1 42 21 25 1 43 22 29 2 44 22 36 1 45 23 38 1 46 23 52 1 47 23 53 1 48 24 25 2 49 24 26 1 50 24 33 1 51 25 39 1 52 26 30 2 53 28 37 1 54 28 54 1 55 28 55 1 56 29 32 1 57 29 35 1 58 30 56 1 59 31 58 1 60 31 59 1 61 31 60 1 62 33 40 1 63 33 61 1 64 33 62 1 65 34 65 1 66 34 66 1 67 34 67 1 68 35 41 1 69 35 63 1 70 35 64 1 71 36 68 1 72 36 69 1 73 36 70 1 74 37 42 1 75 37 71 1 76 37 72 1 77 38 73 1 78 38 74 1 79 38 75 1 80 39 76 1 81 39 77 1 82 39 78 1 83 40 43 1 84 40 79 1 85 40 80 1 86 41 81 1 87 41 82 1 88 41 83 1