@MOLECULE b-morroniside 54 56 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.1635 2.5663 -0.5531 O.3 1 UNL1111111111 -0.4534 2 O 0.5984 -0.7323 -0.6816 O.3 1 UNL1111111111 -0.3764 3 O -0.8474 -1.2691 0.9528 O.2 1 UNL1111111111 -0.4000 4 O 2.1939 0.4203 0.3680 O.3 1 UNL1111111111 -0.4825 5 O -3.3177 3.3808 -0.6973 O.3 1 UNL1111111111 -0.5751 6 O 2.4080 -2.9206 -0.9532 O.3 1 UNL1111111111 -0.5347 7 O 5.0442 -1.8409 -1.4638 O.3 1 UNL1111111111 -0.5630 8 O 5.7779 -0.1053 0.7252 O.3 1 UNL1111111111 -0.5735 9 O -5.3928 -0.7473 -0.0989 O.3 1 UNL1111111111 -0.4132 10 O 4.8581 2.1277 1.9401 O.3 1 UNL1111111111 -0.5796 11 O -4.8655 -2.3778 1.3550 O.2 1 UNL1111111111 -0.5302 12 C -1.5212 0.2117 -0.9420 C.3 1 UNL1111111111 -0.2604 13 C -2.8922 0.3123 -0.2420 C.3 1 UNL1111111111 -0.0461 14 C -1.1903 1.5799 -1.5733 C.3 1 UNL1111111111 0.1521 15 C -0.4532 -0.1883 0.0740 C.3 1 UNL1111111111 0.3288 16 C -2.9124 1.4856 0.7546 C.3 1 UNL1111111111 -0.3942 17 C -2.3675 2.7752 0.1320 C.3 1 UNL1111111111 0.3651 18 C -3.1510 -0.9658 0.4860 C.2 1 UNL1111111111 -0.3717 19 C 1.7893 -0.9121 0.0485 C.3 1 UNL1111111111 0.2976 20 C 2.7859 -1.5624 -0.9342 C.3 1 UNL1111111111 0.0629 21 C 4.2216 -1.4531 -0.3825 C.3 1 UNL1111111111 0.0649 22 C 0.1984 1.6360 -2.1960 C.3 1 UNL1111111111 -0.4721 23 C 4.5481 -0.0128 0.0393 C.3 1 UNL1111111111 0.0499 24 C 3.4552 0.5187 0.9898 C.3 1 UNL1111111111 0.0587 25 C -2.1173 -1.6591 1.0147 C.2 1 UNL1111111111 0.2575 26 C -4.5087 -1.4582 0.6553 C.2 1 UNL1111111111 0.6314 27 C 3.6278 2.0306 1.2368 C.3 1 UNL1111111111 -0.0141 28 C -6.7529 -1.1582 -0.0064 C.3 1 UNL1111111111 -0.1662 29 H -1.5682 -0.5652 -1.7460 H 1 UNL1111111111 0.1815 30 H -3.6778 0.4775 -1.0234 H 1 UNL1111111111 0.1596 31 H -1.9705 1.8584 -2.3166 H 1 UNL1111111111 0.1214 32 H -0.1248 0.6148 0.7684 H 1 UNL1111111111 0.1612 33 H -3.9472 1.6528 1.1169 H 1 UNL1111111111 0.1740 34 H -2.3220 1.2331 1.6548 H 1 UNL1111111111 0.1640 35 H -2.1001 3.5781 0.8562 H 1 UNL1111111111 0.1522 36 H 1.6231 -1.4942 0.9763 H 1 UNL1111111111 0.1468 37 H 2.6996 -1.1396 -1.9605 H 1 UNL1111111111 0.1623 38 H 4.3966 -2.1716 0.4553 H 1 UNL1111111111 0.1543 39 H 0.3820 0.7717 -2.8446 H 1 UNL1111111111 0.1616 40 H 0.3332 2.5513 -2.7837 H 1 UNL1111111111 0.1557 41 H 0.9834 1.6343 -1.4232 H 1 UNL1111111111 0.1788 42 H 4.6967 0.6454 -0.8443 H 1 UNL1111111111 0.1471 43 H 3.4521 -0.0422 1.9518 H 1 UNL1111111111 0.1506 44 H -2.1697 -2.5900 1.5874 H 1 UNL1111111111 0.1842 45 H 2.8170 2.4325 1.8713 H 1 UNL1111111111 0.1403 46 H 3.6803 2.6023 0.2949 H 1 UNL1111111111 0.1316 47 H -3.7677 2.7486 -1.2857 H 1 UNL1111111111 0.3223 48 H 3.0564 -3.4314 -1.4961 H 1 UNL1111111111 0.3355 49 H 5.9845 -1.6725 -1.2350 H 1 UNL1111111111 0.3411 50 H 5.8866 0.6813 1.3110 H 1 UNL1111111111 0.3544 51 H 5.1474 3.0565 2.0061 H 1 UNL1111111111 0.3336 52 H -7.2622 -0.4816 -0.7016 H 1 UNL1111111111 0.1427 53 H -7.1166 -1.0298 1.0185 H 1 UNL1111111111 0.1392 54 H -6.8569 -2.2045 -0.3159 H 1 UNL1111111111 0.1415 @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