@MOLECULE aucubin 46 48 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.0729 1.0939 0.0585 O.3 1 UNL1111111111 -0.4193 2 O 1.3161 -0.6227 -0.3518 O.3 1 UNL1111111111 -0.4689 3 O -1.3620 1.4097 -1.7476 O.2 1 UNL1111111111 -0.4065 4 O -5.5079 -0.9921 0.2815 O.3 1 UNL1111111111 -0.5485 5 O 2.2167 2.8709 0.1622 O.3 1 UNL1111111111 -0.5566 6 O 4.4429 1.3665 1.2962 O.3 1 UNL1111111111 -0.5650 7 O 4.8786 -1.0156 -0.2361 O.3 1 UNL1111111111 -0.5512 8 O -1.3518 -0.1816 3.2906 O.3 1 UNL1111111111 -0.5282 9 O 2.0997 -3.0599 -1.9428 O.3 1 UNL1111111111 -0.5442 10 C -2.2978 0.5589 0.4174 C.3 1 UNL1111111111 -0.1905 11 C -3.7102 0.5988 -0.2263 C.3 1 UNL1111111111 -0.1427 12 C -1.1744 0.5402 -0.6248 C.3 1 UNL1111111111 0.3248 13 C -4.1867 -0.8899 -0.2029 C.3 1 UNL1111111111 0.1408 14 C -2.2746 -0.7547 1.1657 C.2 1 UNL1111111111 -0.0754 15 C 1.1874 0.7851 -0.4821 C.3 1 UNL1111111111 0.2657 16 C 2.1740 1.4947 0.4728 C.3 1 UNL1111111111 0.0342 17 C 3.6029 0.9862 0.2254 C.3 1 UNL1111111111 0.0709 18 C -3.2989 -1.5475 0.8282 C.2 1 UNL1111111111 -0.1816 19 C 3.6353 -0.5548 0.2427 C.3 1 UNL1111111111 0.0663 20 C 2.5880 -1.1142 -0.7465 C.3 1 UNL1111111111 0.0927 21 C -3.7326 1.2049 -1.5760 C.2 1 UNL1111111111 -0.3679 22 C -1.1994 -1.0195 2.1584 C.3 1 UNL1111111111 -0.0133 23 C -2.6163 1.5920 -2.2041 C.2 1 UNL1111111111 0.1475 24 C 2.4605 -2.6370 -0.6362 C.3 1 UNL1111111111 -0.0187 25 H -2.1481 1.4221 1.1098 H 1 UNL1111111111 0.1870 26 H -4.3867 1.1826 0.4500 H 1 UNL1111111111 0.1690 27 H -0.9480 -0.4569 -1.0601 H 1 UNL1111111111 0.1512 28 H -4.1276 -1.3777 -1.1970 H 1 UNL1111111111 0.1312 29 H 1.2594 1.0860 -1.5453 H 1 UNL1111111111 0.1411 30 H 1.8669 1.3735 1.5376 H 1 UNL1111111111 0.1671 31 H 4.0303 1.4045 -0.7143 H 1 UNL1111111111 0.1527 32 H -3.5516 -2.5222 1.2039 H 1 UNL1111111111 0.1692 33 H 3.4885 -0.9416 1.2766 H 1 UNL1111111111 0.1501 34 H 2.8079 -0.8163 -1.7978 H 1 UNL1111111111 0.1622 35 H -4.7121 1.3595 -2.0144 H 1 UNL1111111111 0.1657 36 H -0.1925 -0.7366 1.7736 H 1 UNL1111111111 0.1730 37 H -1.1772 -2.0712 2.5006 H 1 UNL1111111111 0.1243 38 H -2.5344 2.1078 -3.1583 H 1 UNL1111111111 0.1613 39 H 1.6658 -2.9303 0.0743 H 1 UNL1111111111 0.1345 40 H 3.4264 -3.0997 -0.3584 H 1 UNL1111111111 0.1380 41 H -6.1296 -0.5363 -0.3190 H 1 UNL1111111111 0.3163 42 H 1.3074 3.2468 0.1957 H 1 UNL1111111111 0.3402 43 H 4.3762 2.3369 1.4423 H 1 UNL1111111111 0.3410 44 H 5.6054 -0.5554 0.2437 H 1 UNL1111111111 0.3390 45 H -2.2738 -0.2189 3.6176 H 1 UNL1111111111 0.3113 46 H 2.0146 -4.0310 -1.9725 H 1 UNL1111111111 0.3104 @BOND 1 1 12 1 2 1 15 1 3 2 15 1 4 2 20 1 5 3 12 1 6 3 23 1 7 4 13 1 8 4 41 1 9 5 16 1 10 5 42 1 11 6 17 1 12 6 43 1 13 7 19 1 14 7 44 1 15 8 22 1 16 8 45 1 17 9 24 1 18 9 46 1 19 10 11 1 20 10 12 1 21 10 14 1 22 10 25 1 23 11 13 1 24 11 21 1 25 11 26 1 26 12 27 1 27 13 18 1 28 13 28 1 29 14 18 2 30 14 22 1 31 15 16 1 32 15 29 1 33 16 17 1 34 16 30 1 35 17 19 1 36 17 31 1 37 18 32 1 38 19 20 1 39 19 33 1 40 20 24 1 41 20 34 1 42 21 23 2 43 21 35 1 44 22 36 1 45 22 37 1 46 23 38 1 47 24 39 1 48 24 40 1