@MOLECULE picrocrocin 49 50 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.3160 -0.1638 0.0786 O.3 1 UNL1111111111 -0.4042 2 O 1.7741 -0.9937 -0.0394 O.3 1 UNL1111111111 -0.4655 3 O 0.7995 2.4248 -0.6722 O.3 1 UNL1111111111 -0.5435 4 O 3.1655 2.5014 1.1624 O.3 1 UNL1111111111 -0.5476 5 O 4.9693 0.6887 -0.3464 O.3 1 UNL1111111111 -0.5741 6 O 5.1564 -1.9514 0.1894 O.3 1 UNL1111111111 -0.5523 7 O -4.8930 1.7075 0.4177 O.2 1 UNL1111111111 -0.4313 8 C -2.9953 -0.7144 1.0869 C.3 1 UNL1111111111 0.1411 9 C -0.9679 -1.3524 -0.3612 C.3 1 UNL1111111111 0.1365 10 C -1.8817 -1.7465 0.8011 C.3 1 UNL1111111111 -0.3271 11 C -1.7574 -1.0626 -1.6447 C.3 1 UNL1111111111 -0.3456 12 C 0.9406 0.0741 -0.4829 C.3 1 UNL1111111111 0.2598 13 C 1.3721 1.4202 0.1432 C.3 1 UNL1111111111 0.0696 14 C -3.5720 -0.1634 -0.1901 C.2 1 UNL1111111111 -0.2239 15 C 2.8878 1.6580 0.0601 C.3 1 UNL1111111111 0.1069 16 C 3.7257 0.3755 0.2475 C.3 1 UNL1111111111 0.0543 17 C -3.0133 -0.2890 -1.3997 C.2 1 UNL1111111111 0.0727 18 C 3.1117 -0.8406 -0.4694 C.3 1 UNL1111111111 0.0260 19 C -4.1031 -1.4262 1.8920 C.3 1 UNL1111111111 -0.4750 20 C -2.4413 0.4532 1.9191 C.3 1 UNL1111111111 -0.4563 21 C 3.7797 -2.1693 -0.0564 C.3 1 UNL1111111111 -0.0238 22 C -3.5933 0.3400 -2.6245 C.3 1 UNL1111111111 -0.4659 23 C -4.8425 0.5829 -0.0161 C.2 1 UNL1111111111 0.3564 24 H -0.2058 -2.1453 -0.5401 H 1 UNL1111111111 0.1301 25 H -2.3301 -2.7326 0.5737 H 1 UNL1111111111 0.1456 26 H -1.2689 -1.8848 1.7145 H 1 UNL1111111111 0.1620 27 H -2.0140 -2.0226 -2.1418 H 1 UNL1111111111 0.1577 28 H -1.1080 -0.5177 -2.3620 H 1 UNL1111111111 0.1617 29 H 0.9086 0.0824 -1.5908 H 1 UNL1111111111 0.1219 30 H 1.0119 1.5192 1.1940 H 1 UNL1111111111 0.1689 31 H 3.1595 2.1846 -0.8860 H 1 UNL1111111111 0.1621 32 H 3.8862 0.1782 1.3308 H 1 UNL1111111111 0.1422 33 H 3.1430 -0.7042 -1.5728 H 1 UNL1111111111 0.1408 34 H -4.6070 -2.1905 1.2933 H 1 UNL1111111111 0.1434 35 H -3.6885 -1.9152 2.7804 H 1 UNL1111111111 0.1517 36 H -4.8612 -0.7178 2.2445 H 1 UNL1111111111 0.1523 37 H -1.6543 0.9897 1.3748 H 1 UNL1111111111 0.1628 38 H -3.2232 1.1897 2.1472 H 1 UNL1111111111 0.1624 39 H -2.0135 0.1069 2.8638 H 1 UNL1111111111 0.1447 40 H 3.7787 -2.9015 -0.8854 H 1 UNL1111111111 0.1482 41 H 3.2836 -2.6152 0.8241 H 1 UNL1111111111 0.1404 42 H -3.4975 -0.3047 -3.5084 H 1 UNL1111111111 0.1562 43 H -3.0766 1.2871 -2.8509 H 1 UNL1111111111 0.1712 44 H -4.6587 0.5869 -2.5249 H 1 UNL1111111111 0.1553 45 H -5.7649 0.0529 -0.2971 H 1 UNL1111111111 0.1057 46 H -0.1559 2.5207 -0.4648 H 1 UNL1111111111 0.3299 47 H 4.0777 2.8547 1.0918 H 1 UNL1111111111 0.3275 48 H 5.5090 -0.1319 -0.4316 H 1 UNL1111111111 0.3455 49 H 5.3129 -1.7357 1.1333 H 1 UNL1111111111 0.3228 @BOND 1 1 9 1 2 1 12 1 3 2 12 1 4 2 18 1 5 3 13 1 6 3 46 1 7 4 15 1 8 4 47 1 9 5 16 1 10 5 48 1 11 6 21 1 12 6 49 1 13 7 23 2 14 8 10 1 15 8 14 1 16 8 19 1 17 8 20 1 18 9 10 1 19 9 11 1 20 9 24 1 21 10 25 1 22 10 26 1 23 11 17 1 24 11 27 1 25 11 28 1 26 12 13 1 27 12 29 1 28 13 15 1 29 13 30 1 30 14 17 2 31 14 23 1 32 15 16 1 33 15 31 1 34 16 18 1 35 16 32 1 36 17 22 1 37 18 21 1 38 18 33 1 39 19 34 1 40 19 35 1 41 19 36 1 42 20 37 1 43 20 38 1 44 20 39 1 45 21 40 1 46 21 41 1 47 22 42 1 48 22 43 1 49 22 44 1 50 23 45 1