@MOLECULE convallatoxin 81 86 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O 3.9695 -0.1513 -1.5047 O.3 1 UNL1 -0.5724 2 O -2.2165 -1.6725 -0.9202 O.3 1 UNL1 -0.6066 3 O -3.6414 -0.0451 0.8262 O.3 1 UNL1 -0.4033 4 O -0.5069 -3.5872 -0.2479 O.2 1 UNL1 -0.4617 5 O 8.5157 0.3797 0.1703 O.3 1 UNL1 -0.3967 6 O -5.2456 1.5366 0.7783 O.3 1 UNL1 -0.4548 7 O 8.6988 0.4174 -2.0577 O.2 1 UNL1 -0.4212 8 O -5.2227 -1.8035 -0.6895 O.3 1 UNL1 -0.5813 9 O -6.7116 -0.0303 -2.0392 O.3 1 UNL1 -0.5690 10 O -8.1783 0.8732 1.0919 O.3 1 UNL1 -0.5463 11 C 3.1710 0.1918 -0.3864 C.3 1 UNL1 0.2876 12 C 1.8591 -0.6141 -0.5097 C.3 1 UNL1 -0.1890 13 C 3.9559 -0.0588 0.9371 C.3 1 UNL1 0.0262 14 C 0.9719 -0.4821 0.7405 C.3 1 UNL1 -0.1166 15 C -0.3136 -1.3340 0.5822 C.3 1 UNL1 -0.1486 16 C -1.0967 -0.8468 -0.6784 C.3 1 UNL1 0.3559 17 C 4.9401 1.1544 1.0141 C.3 1 UNL1 -0.1463 18 C 2.9958 0.0489 2.1397 C.3 1 UNL1 -0.2931 19 C 1.7749 -0.8606 1.9948 C.3 1 UNL1 -0.2884 20 C 3.0468 1.7246 -0.5007 C.3 1 UNL1 -0.3009 21 C 1.0995 -0.1587 -1.7651 C.3 1 UNL1 -0.2718 22 C -0.2015 -0.9345 -1.9344 C.3 1 UNL1 -0.3484 23 C 4.1848 2.3277 0.3395 C.3 1 UNL1 -0.2643 24 C -1.2462 -1.2221 1.8030 C.3 1 UNL1 -0.2622 25 C -1.6888 0.5610 -0.4972 C.3 1 UNL1 -0.3658 26 C 4.6692 -1.4052 0.9501 C.3 1 UNL1 -0.4655 27 C -1.6940 0.2215 2.0384 C.3 1 UNL1 -0.2903 28 C -2.4604 0.7477 0.8161 C.3 1 UNL1 0.1342 29 C 0.0573 -2.8046 0.4800 C.2 1 UNL1 0.3503 30 C 6.2293 0.8847 0.3365 C.2 1 UNL1 0.0368 31 C 7.4786 0.5820 1.1387 C.3 1 UNL1 -0.0804 32 C 6.5458 0.8640 -0.9690 C.2 1 UNL1 -0.3071 33 C -4.7035 0.4407 0.0573 C.3 1 UNL1 0.2606 34 C 7.9821 0.5468 -1.1105 C.2 1 UNL1 0.5803 35 C -5.7193 -0.7179 0.0628 C.3 1 UNL1 0.0507 36 C -6.9900 -0.2591 -0.6701 C.3 1 UNL1 0.0792 37 C -6.3990 2.1138 0.2118 C.3 1 UNL1 0.1409 38 C -7.5052 1.0918 -0.1338 C.3 1 UNL1 0.0597 39 C -6.0337 2.9431 -1.0182 C.3 1 UNL1 -0.5049 40 H 4.1642 -1.1068 -1.5355 H 1 UNL1 0.3190 41 H -1.9443 -2.6211 -0.9268 H 1 UNL1 0.3531 42 H -4.2377 -1.8611 -0.5939 H 1 UNL1 0.3647 43 H -6.0931 -0.7326 -2.3574 H 1 UNL1 0.3479 44 H -8.9710 0.3172 0.9618 H 1 UNL1 0.3129 45 H 2.1387 -1.6893 -0.6371 H 1 UNL1 0.1426 46 H 0.6618 0.5886 0.8399 H 1 UNL1 0.1531 47 H 5.1336 1.4036 2.0849 H 1 UNL1 0.1442 48 H 2.6585 1.0978 2.2588 H 1 UNL1 0.1451 49 H 3.5377 -0.1984 3.0721 H 1 UNL1 0.1410 50 H 2.0981 -1.9168 1.9635 H 1 UNL1 0.1390 51 H 1.1383 -0.7642 2.8966 H 1 UNL1 0.1476 52 H 2.0627 2.0705 -0.1493 H 1 UNL1 0.1409 53 H 3.1318 2.0278 -1.5622 H 1 UNL1 0.1675 54 H 1.7477 -0.2946 -2.6563 H 1 UNL1 0.1607 55 H 0.8916 0.9268 -1.7242 H 1 UNL1 0.1394 56 H -0.7664 -0.5634 -2.8113 H 1 UNL1 0.1602 57 H 0.0065 -1.9992 -2.1613 H 1 UNL1 0.1602 58 H 4.8653 2.9281 -0.2897 H 1 UNL1 0.1543 59 H 3.7885 3.0198 1.1002 H 1 UNL1 0.1336 60 H -0.7682 -1.6281 2.7116 H 1 UNL1 0.1330 61 H -2.1524 -1.8481 1.6226 H 1 UNL1 0.1774 62 H -2.3673 0.7592 -1.3535 H 1 UNL1 0.1656 63 H -0.8865 1.3180 -0.5635 H 1 UNL1 0.1519 64 H 5.3996 -1.4953 0.1343 H 1 UNL1 0.1608 65 H 3.9622 -2.2373 0.8515 H 1 UNL1 0.1503 66 H 5.2171 -1.5587 1.8875 H 1 UNL1 0.1512 67 H -0.8395 0.8809 2.2664 H 1 UNL1 0.1392 68 H -2.3619 0.2638 2.9250 H 1 UNL1 0.1618 69 H -2.7433 1.8163 0.9546 H 1 UNL1 0.1281 70 H 0.8683 -3.1654 1.1275 H 1 UNL1 0.1137 71 H 7.8076 1.4189 1.7775 H 1 UNL1 0.1575 72 H 7.4143 -0.3482 1.7270 H 1 UNL1 0.1560 73 H 5.9130 1.0247 -1.8270 H 1 UNL1 0.2098 74 H -4.3863 0.7655 -0.9526 H 1 UNL1 0.1246 75 H -5.9282 -1.0712 1.0962 H 1 UNL1 0.1624 76 H -7.7772 -1.0452 -0.6206 H 1 UNL1 0.1377 77 H -6.7378 2.7571 1.0649 H 1 UNL1 0.1624 78 H -8.2228 1.5345 -0.8643 H 1 UNL1 0.1414 79 H -5.8993 2.3139 -1.9098 H 1 UNL1 0.1719 80 H -5.0976 3.4888 -0.8506 H 1 UNL1 0.1575 81 H -6.8105 3.6790 -1.2501 H 1 UNL1 0.1529 @BOND 1 56 22 1 2 54 21 1 3 43 9 1 4 57 22 1 5 7 34 2 6 9 36 1 7 22 21 1 8 22 16 1 9 79 39 1 10 73 32 1 11 21 55 1 12 21 12 1 13 53 20 1 14 40 1 1 15 1 11 1 16 62 25 1 17 81 39 1 18 34 32 1 19 34 5 1 20 39 80 1 21 39 37 1 22 32 30 2 23 74 33 1 24 41 2 1 25 2 16 1 26 78 38 1 27 8 42 1 28 8 35 1 29 16 25 1 30 16 15 1 31 36 76 1 32 36 38 1 33 36 35 1 34 45 12 1 35 63 25 1 36 12 11 1 37 12 14 1 38 20 11 1 39 20 52 1 40 20 23 1 41 25 28 1 42 11 13 1 43 58 23 1 44 4 29 2 45 38 37 1 46 38 10 1 47 33 35 1 48 33 6 1 49 33 3 1 50 35 75 1 51 64 26 1 52 5 31 1 53 37 6 1 54 37 77 1 55 30 17 1 56 30 31 1 57 23 17 1 58 23 59 1 59 29 15 1 60 29 70 1 61 15 14 1 62 15 24 1 63 14 46 1 64 14 19 1 65 28 3 1 66 28 69 1 67 28 27 1 68 65 26 1 69 13 26 1 70 13 17 1 71 13 18 1 72 26 66 1 73 44 10 1 74 17 47 1 75 31 72 1 76 31 71 1 77 61 24 1 78 24 27 1 79 24 60 1 80 50 19 1 81 19 18 1 82 19 51 1 83 27 67 1 84 27 68 1 85 18 48 1 86 18 49 1