@MOLECULE b-morroniside 54 56 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.9887 -1.7088 -0.0717 O.3 1 UNL1111111111 -0.4987 2 O 0.7805 -1.7811 -0.1376 O.3 1 UNL1111111111 -0.4306 3 O -0.2358 -0.8395 1.7398 O.2 1 UNL1111111111 -0.3713 4 O 1.6602 0.2403 0.1257 O.3 1 UNL1111111111 -0.4451 5 O -5.2702 -0.3835 -1.3449 O.3 1 UNL1111111111 -0.5606 6 O 3.4348 -2.8823 0.0399 O.3 1 UNL1111111111 -0.5487 7 O 5.1002 -1.0728 -1.5512 O.3 1 UNL1111111111 -0.5593 8 O 5.0075 1.5891 -0.3535 O.3 1 UNL1111111111 -0.5419 9 O -2.8831 2.3171 -0.4503 O.3 1 UNL1111111111 -0.3704 10 O 1.5142 2.9120 1.3358 O.3 1 UNL1111111111 -0.5843 11 O -1.0631 3.0856 0.5898 O.2 1 UNL1111111111 -0.5796 12 C -1.5654 -1.7090 -0.1251 C.3 1 UNL1111111111 -0.2566 13 C -1.5792 -0.2920 -0.7513 C.3 1 UNL1111111111 -0.0443 14 C -2.8384 -1.9426 0.7194 C.3 1 UNL1111111111 0.1733 15 C -0.3200 -1.8491 0.7452 C.3 1 UNL1111111111 0.3174 16 C -2.8849 -0.1360 -1.5328 C.3 1 UNL1111111111 -0.3780 17 C -4.0806 -0.3934 -0.6101 C.3 1 UNL1111111111 0.3897 18 C -1.3219 0.7344 0.3100 C.2 1 UNL1111111111 -0.3452 19 C 1.9245 -1.1396 0.3620 C.3 1 UNL1111111111 0.3070 20 C 3.0782 -1.6419 -0.5343 C.3 1 UNL1111111111 0.0613 21 C 4.2939 -0.7003 -0.4509 C.3 1 UNL1111111111 0.0387 22 C -2.9911 -3.3979 1.1565 C.3 1 UNL1111111111 -0.4769 23 C 3.8834 0.7755 -0.5745 C.3 1 UNL1111111111 0.0348 24 C 2.7470 1.0966 0.4151 C.3 1 UNL1111111111 0.0257 25 C -0.6186 0.4077 1.4178 C.2 1 UNL1111111111 0.2421 26 C -1.6947 2.1353 0.1654 C.2 1 UNL1111111111 0.6405 27 C 2.2064 2.5177 0.1780 C.3 1 UNL1111111111 -0.0003 28 C -3.3106 3.6710 -0.5964 C.3 1 UNL1111111111 -0.1746 29 H -1.5274 -2.4621 -0.9492 H 1 UNL1111111111 0.1805 30 H -0.7192 -0.2283 -1.4796 H 1 UNL1111111111 0.1724 31 H -2.8691 -1.2481 1.5905 H 1 UNL1111111111 0.1260 32 H -0.2308 -2.7795 1.3480 H 1 UNL1111111111 0.1481 33 H -2.9748 0.8610 -2.0046 H 1 UNL1111111111 0.1785 34 H -2.9068 -0.8526 -2.3776 H 1 UNL1111111111 0.1591 35 H -4.2301 0.3517 0.1966 H 1 UNL1111111111 0.1398 36 H 2.0856 -1.3235 1.4433 H 1 UNL1111111111 0.1396 37 H 2.7478 -1.7975 -1.5860 H 1 UNL1111111111 0.1654 38 H 4.8844 -0.8913 0.4742 H 1 UNL1111111111 0.1424 39 H -2.2683 -3.6708 1.9301 H 1 UNL1111111111 0.1499 40 H -3.9988 -3.5660 1.5656 H 1 UNL1111111111 0.1694 41 H -2.8806 -4.0890 0.3124 H 1 UNL1111111111 0.1596 42 H 3.6014 1.0256 -1.6253 H 1 UNL1111111111 0.1744 43 H 3.0542 0.9698 1.4758 H 1 UNL1111111111 0.1427 44 H -0.3048 1.0712 2.2293 H 1 UNL1111111111 0.1857 45 H 1.5570 2.5608 -0.7131 H 1 UNL1111111111 0.1309 46 H 3.0415 3.2396 0.0725 H 1 UNL1111111111 0.1494 47 H -5.4437 -1.2594 -1.7511 H 1 UNL1111111111 0.3349 48 H 4.1517 -3.2959 -0.4911 H 1 UNL1111111111 0.3358 49 H 5.7648 -0.3704 -1.7318 H 1 UNL1111111111 0.3373 50 H 5.2636 1.6097 0.5921 H 1 UNL1111111111 0.3197 51 H 0.5483 2.9914 1.1461 H 1 UNL1111111111 0.3579 52 H -4.2825 3.5614 -1.0931 H 1 UNL1111111111 0.1516 53 H -2.6009 4.2271 -1.2168 H 1 UNL1111111111 0.1404 54 H -3.4130 4.1455 0.3853 H 1 UNL1111111111 0.1444 @BOND 1 1 14 1 2 1 17 1 3 2 15 1 4 2 19 1 5 3 15 1 6 3 25 1 7 4 19 1 8 4 24 1 9 5 17 1 10 5 47 1 11 6 20 1 12 6 48 1 13 7 21 1 14 7 49 1 15 8 23 1 16 8 50 1 17 9 26 1 18 9 28 1 19 10 27 1 20 10 51 1 21 11 26 2 22 12 13 1 23 12 14 1 24 12 15 1 25 12 29 1 26 13 16 1 27 13 18 1 28 13 30 1 29 14 22 1 30 14 31 1 31 15 32 1 32 16 17 1 33 16 33 1 34 16 34 1 35 17 35 1 36 18 25 2 37 18 26 1 38 19 20 1 39 19 36 1 40 20 21 1 41 20 37 1 42 21 23 1 43 21 38 1 44 22 39 1 45 22 40 1 46 22 41 1 47 23 24 1 48 23 42 1 49 24 27 1 50 24 43 1 51 25 44 1 52 27 45 1 53 27 46 1 54 28 52 1 55 28 53 1 56 28 54 1