@MOLECULE convallatoxin 81 86 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O 3.9268 0.6274 -1.4225 O.3 1 UNL1 -0.5729 2 O -2.2502 -1.1188 -1.5664 O.3 1 UNL1 -0.5883 3 O -3.5522 -0.7055 0.8048 O.3 1 UNL1 -0.3964 4 O -0.7614 -3.3278 -1.8130 O.2 1 UNL1 -0.4590 5 O 8.4941 0.4960 0.2518 O.3 1 UNL1 -0.3959 6 O -5.7296 -0.6818 0.6193 O.3 1 UNL1 -0.4383 7 O 8.5788 1.7846 -1.5734 O.2 1 UNL1 -0.4207 8 O -4.9084 1.7327 1.6302 O.3 1 UNL1 -0.5555 9 O -6.2418 3.2617 -0.2268 O.3 1 UNL1 -0.5503 10 O -8.2387 1.2650 -1.0530 O.3 1 UNL1 -0.5505 11 C 3.1581 0.2680 -0.2888 C.3 1 UNL1 0.2881 12 C 1.8774 -0.4204 -0.8143 C.3 1 UNL1 -0.1883 13 C 4.0027 -0.6097 0.6854 C.3 1 UNL1 0.0258 14 C 1.0324 -0.9888 0.3391 C.3 1 UNL1 -0.1202 15 C -0.2725 -1.6383 -0.1827 C.3 1 UNL1 -0.1523 16 C -1.0870 -0.5751 -0.9889 C.3 1 UNL1 0.3487 17 C 4.9225 0.4287 1.4077 C.3 1 UNL1 -0.1469 18 C 3.0905 -1.2395 1.7589 C.3 1 UNL1 -0.2927 19 C 1.8891 -1.9695 1.1563 C.3 1 UNL1 -0.2878 20 C 2.9597 1.6136 0.4392 C.3 1 UNL1 -0.3016 21 C 1.0752 0.5792 -1.6605 C.3 1 UNL1 -0.2742 22 C -0.2311 -0.0314 -2.1540 C.3 1 UNL1 -0.3476 23 C 4.0751 1.7231 1.4916 C.3 1 UNL1 -0.2644 24 C -1.1582 -2.1551 0.9675 C.3 1 UNL1 -0.2612 25 C -1.6175 0.5513 -0.0847 C.3 1 UNL1 -0.3648 26 C 4.7884 -1.6972 -0.0372 C.3 1 UNL1 -0.4656 27 C -1.5816 -1.0268 1.9111 C.3 1 UNL1 -0.2907 28 C -2.3880 0.0336 1.1378 C.3 1 UNL1 0.1380 29 C 0.0434 -2.8439 -1.0509 C.2 1 UNL1 0.3451 30 C 6.1932 0.6659 0.6849 C.2 1 UNL1 0.0359 31 C 7.4899 0.0528 1.1734 C.3 1 UNL1 -0.0803 32 C 6.4536 1.3973 -0.4112 C.2 1 UNL1 -0.3064 33 C -4.5585 -0.0830 0.0535 C.3 1 UNL1 0.2624 34 C 7.8977 1.3123 -0.7130 C.2 1 UNL1 0.5801 35 C -4.7275 1.4397 0.2633 C.3 1 UNL1 -0.0029 36 C -5.9813 1.9070 -0.5015 C.3 1 UNL1 0.0437 37 C -6.9013 -0.4381 -0.1477 C.3 1 UNL1 0.1186 38 C -7.2154 1.0766 -0.0971 C.3 1 UNL1 0.0421 39 C -7.9772 -1.2564 0.5514 C.3 1 UNL1 -0.4580 40 H 4.1798 -0.1494 -1.9553 H 1 UNL1 0.3188 41 H -2.0989 -2.0433 -1.8676 H 1 UNL1 0.3522 42 H -5.3629 0.9737 2.0745 H 1 UNL1 0.3442 43 H -6.0840 3.4490 0.7286 H 1 UNL1 0.3361 44 H -8.3713 2.2274 -1.2048 H 1 UNL1 0.3319 45 H 2.1952 -1.2635 -1.4754 H 1 UNL1 0.1410 46 H 0.7427 -0.1415 1.0112 H 1 UNL1 0.1534 47 H 5.1496 0.0646 2.4384 H 1 UNL1 0.1449 48 H 2.7279 -0.4544 2.4520 H 1 UNL1 0.1450 49 H 3.6792 -1.9388 2.3826 H 1 UNL1 0.1416 50 H 2.2345 -2.8163 0.5366 H 1 UNL1 0.1391 51 H 1.2868 -2.4166 1.9714 H 1 UNL1 0.1479 52 H 1.9640 1.6738 0.9039 H 1 UNL1 0.1410 53 H 3.0197 2.4433 -0.2924 H 1 UNL1 0.1680 54 H 1.6946 0.9118 -2.5200 H 1 UNL1 0.1599 55 H 0.8689 1.5015 -1.0857 H 1 UNL1 0.1418 56 H -0.8213 0.7144 -2.7213 H 1 UNL1 0.1611 57 H -0.0374 -0.8465 -2.8770 H 1 UNL1 0.1524 58 H 4.6973 2.6186 1.3182 H 1 UNL1 0.1544 59 H 3.6527 1.8417 2.5027 H 1 UNL1 0.1343 60 H -0.6524 -2.9583 1.5311 H 1 UNL1 0.1336 61 H -2.0794 -2.6148 0.5334 H 1 UNL1 0.1830 62 H -2.2669 1.2030 -0.7028 H 1 UNL1 0.1613 63 H -0.7833 1.1915 0.2559 H 1 UNL1 0.1516 64 H 5.4843 -1.2824 -0.7792 H 1 UNL1 0.1599 65 H 4.1235 -2.3948 -0.5602 H 1 UNL1 0.1503 66 H 5.3873 -2.2909 0.6640 H 1 UNL1 0.1514 67 H -0.7142 -0.5601 2.4066 H 1 UNL1 0.1403 68 H -2.2156 -1.4425 2.7219 H 1 UNL1 0.1591 69 H -2.6817 0.8786 1.8033 H 1 UNL1 0.1330 70 H 1.0365 -3.3024 -0.9566 H 1 UNL1 0.1150 71 H 7.8012 0.4105 2.1692 H 1 UNL1 0.1578 72 H 7.5000 -1.0490 1.1406 H 1 UNL1 0.1559 73 H 5.7767 1.9633 -1.0305 H 1 UNL1 0.2090 74 H -4.4240 -0.3948 -1.0046 H 1 UNL1 0.1529 75 H -3.8405 2.0430 -0.0221 H 1 UNL1 0.1587 76 H -5.8279 1.8930 -1.6053 H 1 UNL1 0.1620 77 H -6.7465 -0.7731 -1.1975 H 1 UNL1 0.1403 78 H -7.6016 1.3879 0.8963 H 1 UNL1 0.1369 79 H -8.0152 -1.0423 1.6265 H 1 UNL1 0.1554 80 H -7.7864 -2.3321 0.4465 H 1 UNL1 0.1606 81 H -8.9650 -1.0372 0.1229 H 1 UNL1 0.1683 @BOND 1 57 22 1 2 56 22 1 3 54 21 1 4 22 21 1 5 22 16 1 6 40 1 1 7 41 2 1 8 4 29 2 9 21 55 1 10 21 12 1 11 76 36 1 12 7 34 2 13 2 16 1 14 45 12 1 15 1 11 1 16 44 10 1 17 77 37 1 18 10 38 1 19 29 70 1 20 29 15 1 21 73 32 1 22 74 33 1 23 16 15 1 24 16 25 1 25 12 11 1 26 12 14 1 27 64 26 1 28 34 32 1 29 34 5 1 30 62 25 1 31 65 26 1 32 36 9 1 33 36 38 1 34 36 35 1 35 32 30 2 36 53 20 1 37 11 20 1 38 11 13 1 39 9 43 1 40 15 14 1 41 15 24 1 42 37 38 1 43 37 39 1 44 37 6 1 45 38 78 1 46 25 63 1 47 25 28 1 48 26 66 1 49 26 13 1 50 75 35 1 51 33 35 1 52 33 6 1 53 33 3 1 54 81 39 1 55 5 31 1 56 35 8 1 57 14 46 1 58 14 19 1 59 20 52 1 60 20 23 1 61 80 39 1 62 61 24 1 63 50 19 1 64 39 79 1 65 30 31 1 66 30 17 1 67 13 17 1 68 13 18 1 69 3 28 1 70 24 60 1 71 24 27 1 72 28 69 1 73 28 27 1 74 72 31 1 75 19 18 1 76 19 51 1 77 31 71 1 78 58 23 1 79 17 23 1 80 17 47 1 81 23 59 1 82 8 42 1 83 18 49 1 84 18 48 1 85 27 67 1 86 27 68 1