@MOLECULE (1xi,5xi,9xi)-3,5,6,10,16-pentahydroxygrayanotoxan-14-yl propionate 68 71 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.2834 1.1195 0.1952 O.3 1 UNL1111111111 -0.4291 2 O 1.8122 -2.9781 -0.9083 O.3 1 UNL1111111111 -0.5993 3 O 2.7422 0.1682 1.5737 O.3 1 UNL1111111111 -0.5975 4 O -4.3487 -0.8424 0.8961 O.3 1 UNL1111111111 -0.5813 5 O 1.0651 2.3139 1.4959 O.3 1 UNL1111111111 -0.5591 6 O 5.0935 0.1365 0.2279 O.3 1 UNL1111111111 -0.5884 7 O -3.0623 1.9170 -1.7560 O.2 1 UNL1111111111 -0.5312 8 C -0.9006 -0.7469 0.6278 C.3 1 UNL1111111111 0.0517 9 C -0.1754 -1.9551 -0.0390 C.3 1 UNL1111111111 -0.1931 10 C -1.7151 -0.0045 -0.4711 C.3 1 UNL1111111111 0.1171 11 C 1.3848 -1.9637 0.0121 C.3 1 UNL1111111111 0.3319 12 C 2.0178 -0.7042 -0.5985 C.3 1 UNL1111111111 -0.1952 13 C -2.7958 -1.0455 -0.8285 C.3 1 UNL1111111111 -0.1810 14 C 2.1791 0.5236 0.3318 C.3 1 UNL1111111111 0.2253 15 C -2.0487 -1.3185 1.5210 C.3 1 UNL1111111111 -0.3643 16 C -0.0727 0.2175 1.4691 C.3 1 UNL1111111111 -0.3507 17 C -3.2167 -1.6264 0.5513 C.3 1 UNL1111111111 0.3321 18 C -0.6094 -2.1534 -1.5119 C.3 1 UNL1111111111 -0.2708 19 C 0.8346 1.1777 0.6880 C.3 1 UNL1111111111 0.1413 20 C 3.2146 1.4144 -0.4378 C.3 1 UNL1111111111 0.0216 21 C -2.1261 -2.0637 -1.7540 C.3 1 UNL1111111111 -0.2815 22 C 3.4371 -0.9548 -1.1531 C.3 1 UNL1111111111 -0.3275 23 C 4.2395 0.3343 -0.8967 C.3 1 UNL1111111111 0.1218 24 C 1.9016 -2.3793 1.3880 C.3 1 UNL1111111111 -0.5019 25 C -3.6367 -3.0935 0.5829 C.3 1 UNL1111111111 -0.5117 26 C 2.5992 2.0920 -1.6625 C.3 1 UNL1111111111 -0.4618 27 C 3.8613 2.4681 0.4513 C.3 1 UNL1111111111 -0.4459 28 C -2.9697 2.0110 -0.5588 C.2 1 UNL1111111111 0.6246 29 C -3.5449 3.0670 0.3388 C.3 1 UNL1111111111 -0.3252 30 C -3.4875 4.4227 -0.3546 C.3 1 UNL1111111111 -0.4227 31 H -0.4996 -2.8735 0.5136 H 1 UNL1111111111 0.1424 32 H -1.1322 0.3593 -1.3344 H 1 UNL1111111111 0.1417 33 H 1.3627 -0.3920 -1.4533 H 1 UNL1111111111 0.1571 34 H -3.6771 -0.5753 -1.3170 H 1 UNL1111111111 0.1763 35 H -1.7277 -2.1897 2.1020 H 1 UNL1111111111 0.1403 36 H -2.3771 -0.5584 2.2536 H 1 UNL1111111111 0.1632 37 H 0.5195 -0.3358 2.2253 H 1 UNL1111111111 0.1642 38 H -0.7662 0.8611 2.0639 H 1 UNL1111111111 0.1775 39 H -0.2462 -3.1365 -1.8718 H 1 UNL1111111111 0.1475 40 H -0.0885 -1.4181 -2.1567 H 1 UNL1111111111 0.1452 41 H 0.3266 1.6063 -0.2034 H 1 UNL1111111111 0.1487 42 H -2.3043 -1.7693 -2.8086 H 1 UNL1111111111 0.1451 43 H -2.5926 -3.0588 -1.6580 H 1 UNL1111111111 0.1408 44 H 3.9067 -1.8239 -0.6582 H 1 UNL1111111111 0.1619 45 H 3.3992 -1.2182 -2.2217 H 1 UNL1111111111 0.1540 46 H 4.8662 0.6553 -1.7452 H 1 UNL1111111111 0.1203 47 H 2.9979 -2.4028 1.4019 H 1 UNL1111111111 0.1598 48 H 1.5985 -1.6698 2.1729 H 1 UNL1111111111 0.1831 49 H 1.5403 -3.3696 1.6787 H 1 UNL1111111111 0.1388 50 H -2.8033 -3.7630 0.3455 H 1 UNL1111111111 0.1570 51 H -4.0147 -3.3776 1.5707 H 1 UNL1111111111 0.1474 52 H -4.4430 -3.2813 -0.1380 H 1 UNL1111111111 0.1633 53 H 3.3509 2.6714 -2.2116 H 1 UNL1111111111 0.1484 54 H 2.1590 1.3772 -2.3649 H 1 UNL1111111111 0.1473 55 H 1.8120 2.7988 -1.3638 H 1 UNL1111111111 0.1654 56 H 4.7056 2.9513 -0.0525 H 1 UNL1111111111 0.1446 57 H 3.1383 3.2481 0.7277 H 1 UNL1111111111 0.1621 58 H 4.2546 2.0424 1.3844 H 1 UNL1111111111 0.1601 59 H 1.5896 -3.8665 -0.5844 H 1 UNL1111111111 0.3145 60 H 3.7035 -0.0279 1.4603 H 1 UNL1111111111 0.3574 61 H -4.6965 -1.0811 1.7719 H 1 UNL1111111111 0.3125 62 H 1.7136 2.0873 2.2004 H 1 UNL1111111111 0.3323 63 H 5.6918 -0.6191 0.0819 H 1 UNL1111111111 0.3201 64 H -4.5930 2.7873 0.5843 H 1 UNL1111111111 0.1753 65 H -3.0076 3.0951 1.3116 H 1 UNL1111111111 0.1772 66 H -3.9717 4.3869 -1.3416 H 1 UNL1111111111 0.1619 67 H -3.9916 5.1952 0.2364 H 1 UNL1111111111 0.1452 68 H -2.4523 4.7500 -0.5154 H 1 UNL1111111111 0.1520 @BOND 1 1 10 1 2 1 28 1 3 2 11 1 4 2 59 1 5 3 14 1 6 3 60 1 7 4 17 1 8 4 61 1 9 5 19 1 10 5 62 1 11 6 23 1 12 6 63 1 13 7 28 2 14 8 9 1 15 8 10 1 16 8 15 1 17 8 16 1 18 9 11 1 19 9 18 1 20 9 31 1 21 10 13 1 22 10 32 1 23 11 12 1 24 11 24 1 25 12 14 1 26 12 22 1 27 12 33 1 28 13 17 1 29 13 21 1 30 13 34 1 31 14 19 1 32 14 20 1 33 15 17 1 34 15 35 1 35 15 36 1 36 16 19 1 37 16 37 1 38 16 38 1 39 17 25 1 40 18 21 1 41 18 39 1 42 18 40 1 43 19 41 1 44 20 23 1 45 20 26 1 46 20 27 1 47 21 42 1 48 21 43 1 49 22 23 1 50 22 44 1 51 22 45 1 52 23 46 1 53 24 47 1 54 24 48 1 55 24 49 1 56 25 50 1 57 25 51 1 58 25 52 1 59 26 53 1 60 26 54 1 61 26 55 1 62 27 56 1 63 27 57 1 64 27 58 1 65 28 29 1 66 29 30 1 67 29 64 1 68 29 65 1 69 30 66 1 70 30 67 1 71 30 68 1