@MOLECULE a-morroniside 54 56 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.3183 2.6643 -0.5431 O.3 1 UNL1111111111 -0.4996 2 O 0.5773 -0.5718 -0.6642 O.3 1 UNL1111111111 -0.3738 3 O -0.9140 -1.1326 0.9019 O.2 1 UNL1111111111 -0.3936 4 O 2.3460 0.5712 0.0468 O.3 1 UNL1111111111 -0.4769 5 O -2.4269 3.7617 1.0665 O.3 1 UNL1111111111 -0.5552 6 O 2.0178 -3.0085 -0.1582 O.3 1 UNL1111111111 -0.5353 7 O 4.7704 -2.5682 -0.8876 O.3 1 UNL1111111111 -0.5635 8 O 5.8281 -0.3464 0.6445 O.3 1 UNL1111111111 -0.5722 9 O -5.4755 -0.6839 -0.0884 O.3 1 UNL1111111111 -0.4091 10 O 5.2840 2.2642 1.0436 O.3 1 UNL1111111111 -0.5737 11 O -4.8130 -2.6558 0.7656 O.2 1 UNL1111111111 -0.5296 12 C -1.5726 0.3214 -1.0147 C.3 1 UNL1111111111 -0.2604 13 C -2.9764 0.3469 -0.3687 C.3 1 UNL1111111111 -0.0445 14 C -1.2847 1.7181 -1.5997 C.3 1 UNL1111111111 0.1679 15 C -0.5287 -0.0427 0.0353 C.3 1 UNL1111111111 0.3247 16 C -3.0937 1.4939 0.6484 C.3 1 UNL1111111111 -0.3817 17 C -2.6036 2.8170 0.0501 C.3 1 UNL1111111111 0.3735 18 C -3.1989 -0.9648 0.3080 C.2 1 UNL1111111111 -0.3694 19 C 1.7276 -0.7140 0.1324 C.3 1 UNL1111111111 0.2944 20 C 2.6002 -1.7857 -0.5542 C.3 1 UNL1111111111 0.0635 21 C 4.0438 -1.7353 -0.0066 C.3 1 UNL1111111111 0.0669 22 C 0.1068 1.8534 -2.1989 C.3 1 UNL1111111111 -0.4768 23 C 4.6006 -0.3034 -0.0519 C.3 1 UNL1111111111 0.0485 24 C 3.6140 0.6505 0.6564 C.3 1 UNL1111111111 0.0544 25 C -2.1529 -1.6155 0.8674 C.2 1 UNL1111111111 0.2581 26 C -4.5259 -1.5528 0.3681 C.2 1 UNL1111111111 0.6303 27 C 3.9992 2.1299 0.4509 C.3 1 UNL1111111111 -0.0143 28 C -6.8074 -1.1854 -0.1070 C.3 1 UNL1111111111 -0.1693 29 H -1.5518 -0.4373 -1.8352 H 1 UNL1111111111 0.1813 30 H -3.7377 0.4984 -1.1775 H 1 UNL1111111111 0.1626 31 H -2.0680 1.9900 -2.3469 H 1 UNL1111111111 0.1212 32 H -0.2531 0.7768 0.7317 H 1 UNL1111111111 0.1549 33 H -2.5256 1.2630 1.5692 H 1 UNL1111111111 0.1637 34 H -4.1456 1.5990 0.9817 H 1 UNL1111111111 0.1741 35 H -3.2980 3.2976 -0.6686 H 1 UNL1111111111 0.1301 36 H 1.4926 -0.9511 1.1917 H 1 UNL1111111111 0.1452 37 H 2.5733 -1.7026 -1.6619 H 1 UNL1111111111 0.1606 38 H 4.1117 -2.1706 1.0178 H 1 UNL1111111111 0.1535 39 H 0.2991 1.0788 -2.9492 H 1 UNL1111111111 0.1610 40 H 0.8889 1.7569 -1.4286 H 1 UNL1111111111 0.1826 41 H 0.2406 2.8367 -2.6649 H 1 UNL1111111111 0.1558 42 H 4.8132 0.0109 -1.0977 H 1 UNL1111111111 0.1461 43 H 3.5320 0.4017 1.7392 H 1 UNL1111111111 0.1483 44 H -2.1747 -2.5711 1.4004 H 1 UNL1111111111 0.1859 45 H 4.0322 2.3970 -0.6180 H 1 UNL1111111111 0.1299 46 H 3.3009 2.8017 0.9847 H 1 UNL1111111111 0.1430 47 H -1.5384 3.6772 1.4748 H 1 UNL1111111111 0.3346 48 H 2.5242 -3.7555 -0.5533 H 1 UNL1111111111 0.3352 49 H 5.7295 -2.5111 -0.6802 H 1 UNL1111111111 0.3404 50 H 6.0599 0.5655 0.9491 H 1 UNL1111111111 0.3537 51 H 5.7677 3.0188 0.6503 H 1 UNL1111111111 0.3316 52 H -6.8772 -2.0426 -0.7840 H 1 UNL1111111111 0.1382 53 H -7.1225 -1.4741 0.9019 H 1 UNL1111111111 0.1414 54 H -7.3854 -0.3320 -0.4779 H 1 UNL1111111111 0.1420 @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