@MOLECULE digoxin 119 126 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.7055 -0.0680 -0.8362 C.3 1 UNL1111 -0.2835 2 C 2.3721 -0.4725 0.5991 C.3 1 UNL1111 -0.3152 3 C 2.0210 0.7714 1.4226 C.3 1 UNL1111 0.1436 4 O 0.9229 1.4497 0.8185 O.3 1 UNL1111 -0.4394 5 C 3.1599 1.8016 1.3832 C.3 1 UNL1111 -0.3152 6 C 3.5433 2.1699 -0.0617 C.3 1 UNL1111 -0.1047 7 C 4.7107 3.1710 -0.0560 C.3 1 UNL1111 -0.2843 8 C 6.0109 2.5263 0.4353 C.3 1 UNL1111 -0.2745 9 C 6.3661 1.2875 -0.4021 C.3 1 UNL1111 -0.1883 10 C 5.2005 0.2796 -0.4044 C.3 1 UNL1111 -0.1180 11 C 3.8886 0.9248 -0.9222 C.3 1 UNL1111 0.0719 12 C 5.6006 -0.9498 -1.2298 C.3 1 UNL1111 -0.3536 13 C 6.8069 -1.6182 -0.5710 C.3 1 UNL1111 0.1347 14 O 7.1004 -2.8405 -1.2046 O.3 1 UNL1111 -0.5581 15 C 8.0613 -0.7006 -0.5599 C.3 1 UNL1111 -0.0025 16 C 7.6797 0.6542 0.1069 C.3 1 UNL1111 0.2829 17 O 8.7362 1.5352 -0.2436 O.3 1 UNL1111 -0.5919 18 C 7.7540 0.3934 1.6267 C.3 1 UNL1111 -0.3351 19 C 8.6970 -0.8048 1.8274 C.3 1 UNL1111 -0.2625 20 C 9.0773 -1.3481 0.4278 C.3 1 UNL1111 -0.1448 21 C 8.6179 -0.5269 -1.9643 C.3 1 UNL1111 -0.4535 22 C 4.0121 1.3462 -2.3990 C.3 1 UNL1111 -0.4673 23 C -0.3495 1.0655 1.2669 C.3 1 UNL1111 0.3488 24 C -5.1053 -0.7556 0.2187 C.3 1 UNL1111 0.3453 25 C -10.1101 0.4177 -0.5735 C.3 1 UNL1111 0.3446 26 C 10.4965 -1.0733 0.1032 C.2 1 UNL1111 0.0781 27 C 11.1529 0.2828 0.2112 C.3 1 UNL1111 -0.0632 28 O 12.5366 0.0651 -0.1114 O.3 1 UNL1111 -0.4074 29 C 11.4249 -1.9651 -0.2927 C.2 1 UNL1111 -0.3649 30 C 12.7200 -1.2730 -0.4480 C.2 1 UNL1111 0.5957 31 O 13.8044 -1.6505 -0.7834 O.2 1 UNL1111 -0.4409 32 C -1.3260 1.8006 0.3443 C.3 1 UNL1111 -0.3717 33 C -6.2249 -1.3670 1.0645 C.3 1 UNL1111 -0.3698 34 C -10.9859 0.5182 -1.8272 C.3 1 UNL1111 -0.3707 35 C -2.7398 1.2655 0.5569 C.3 1 UNL1111 0.1190 36 O -3.1208 1.6804 1.8564 O.3 1 UNL1111 -0.5627 37 C -7.5599 -1.1838 0.3447 C.3 1 UNL1111 0.1191 38 O -7.4857 -2.0017 -0.8089 O.3 1 UNL1111 -0.5624 39 C -12.4491 0.3169 -1.4350 C.3 1 UNL1111 0.1437 40 O -12.7709 1.4280 -0.6201 O.3 1 UNL1111 -0.5636 41 C -2.7753 -0.2783 0.4826 C.3 1 UNL1111 0.0071 42 O -3.9856 -0.7415 1.0667 O.3 1 UNL1111 -0.4315 43 C -7.7718 0.2869 -0.0845 C.3 1 UNL1111 0.0056 44 O -8.7981 0.3303 -1.0670 O.3 1 UNL1111 -0.4319 45 C -12.6083 -0.9928 -0.6287 C.3 1 UNL1111 0.0294 46 O -13.9557 -0.9712 -0.1999 O.3 1 UNL1111 -0.5651 47 C -1.6948 -0.8942 1.4060 C.3 1 UNL1111 0.1431 48 O -0.4377 -0.3420 1.0672 O.3 1 UNL1111 -0.4873 49 C -6.5354 0.8140 -0.8547 C.3 1 UNL1111 0.1476 50 O -5.3861 0.6137 -0.0518 O.3 1 UNL1111 -0.4939 51 C -11.6589 -0.9701 0.5898 C.3 1 UNL1111 0.1139 52 O -10.3345 -0.8140 0.1078 O.3 1 UNL1111 -0.4910 53 C -1.5287 -2.3890 1.1570 C.3 1 UNL1111 -0.4654 54 C -6.5925 2.3216 -1.0616 C.3 1 UNL1111 -0.4666 55 C -11.6321 -2.2978 1.3361 C.3 1 UNL1111 -0.4743 56 H 2.9036 -0.9633 -1.4502 H 1 UNL1111 0.1319 57 H 1.8053 0.4072 -1.2822 H 1 UNL1111 0.1564 58 H 1.5145 -1.1770 0.5965 H 1 UNL1111 0.1674 59 H 3.2099 -1.0168 1.0681 H 1 UNL1111 0.1359 60 H 1.7637 0.4988 2.4690 H 1 UNL1111 0.1125 61 H 2.8451 2.7166 1.9204 H 1 UNL1111 0.1458 62 H 4.0302 1.3999 1.9312 H 1 UNL1111 0.1410 63 H 2.6517 2.6641 -0.5253 H 1 UNL1111 0.1483 64 H 4.8535 3.5820 -1.0731 H 1 UNL1111 0.1395 65 H 4.4564 4.0388 0.5809 H 1 UNL1111 0.1357 66 H 6.8283 3.2702 0.3891 H 1 UNL1111 0.1245 67 H 5.9061 2.2533 1.5023 H 1 UNL1111 0.1387 68 H 6.5550 1.6127 -1.4573 H 1 UNL1111 0.1605 69 H 5.0148 -0.0473 0.6491 H 1 UNL1111 0.1416 70 H 4.7659 -1.6769 -1.2817 H 1 UNL1111 0.1638 71 H 5.8197 -0.6714 -2.2750 H 1 UNL1111 0.1495 72 H 6.5537 -1.9581 0.4625 H 1 UNL1111 0.1443 73 H 7.3273 -2.7118 -2.1467 H 1 UNL1111 0.3175 74 H 8.5598 2.4449 0.0592 H 1 UNL1111 0.3208 75 H 8.1239 1.2854 2.1576 H 1 UNL1111 0.1488 76 H 6.7535 0.1796 2.0379 H 1 UNL1111 0.1472 77 H 9.5914 -0.5178 2.4044 H 1 UNL1111 0.1447 78 H 8.2041 -1.5945 2.4199 H 1 UNL1111 0.1400 79 H 8.9246 -2.4620 0.4061 H 1 UNL1111 0.1734 80 H 7.8523 -0.1788 -2.6667 H 1 UNL1111 0.1478 81 H 9.4193 0.2278 -1.9918 H 1 UNL1111 0.1747 82 H 9.0477 -1.4599 -2.3488 H 1 UNL1111 0.1509 83 H 3.1234 1.8970 -2.7270 H 1 UNL1111 0.1462 84 H 4.8769 1.9942 -2.5694 H 1 UNL1111 0.1456 85 H 4.1151 0.4770 -3.0561 H 1 UNL1111 0.1444 86 H -0.4769 1.2851 2.3464 H 1 UNL1111 0.1175 87 H -4.8977 -1.2857 -0.7324 H 1 UNL1111 0.1253 88 H -10.2276 1.2557 0.1430 H 1 UNL1111 0.1274 89 H 10.7818 1.0194 -0.5275 H 1 UNL1111 0.1851 90 H 11.1284 0.7205 1.2204 H 1 UNL1111 0.1569 91 H 11.3318 -3.0167 -0.4801 H 1 UNL1111 0.1891 92 H -1.2929 2.8880 0.5550 H 1 UNL1111 0.1746 93 H -1.0125 1.6752 -0.7100 H 1 UNL1111 0.1699 94 H -6.0255 -2.4447 1.2316 H 1 UNL1111 0.1770 95 H -6.2497 -0.8946 2.0649 H 1 UNL1111 0.1700 96 H -10.8495 1.5123 -2.3000 H 1 UNL1111 0.1801 97 H -10.6692 -0.2290 -2.5795 H 1 UNL1111 0.1717 98 H -3.4593 1.7175 -0.1657 H 1 UNL1111 0.1438 99 H -3.9906 1.2658 2.0650 H 1 UNL1111 0.3361 100 H -8.4123 -1.5474 0.9645 H 1 UNL1111 0.1430 101 H -8.2825 -1.8287 -1.3620 H 1 UNL1111 0.3357 102 H -13.1311 0.3304 -2.3137 H 1 UNL1111 0.1359 103 H -13.6355 1.2743 -0.1772 H 1 UNL1111 0.3379 104 H -2.6733 -0.6329 -0.5613 H 1 UNL1111 0.1373 105 H -8.0179 0.9269 0.7847 H 1 UNL1111 0.1394 106 H -12.4409 -1.8847 -1.2665 H 1 UNL1111 0.1377 107 H -14.1609 -1.7572 0.3438 H 1 UNL1111 0.3266 108 H -1.9258 -0.6679 2.4714 H 1 UNL1111 0.1361 109 H -6.4173 0.2613 -1.8144 H 1 UNL1111 0.1376 110 H -11.9081 -0.1190 1.2641 H 1 UNL1111 0.1396 111 H -1.1376 -2.5829 0.1500 H 1 UNL1111 0.1583 112 H -0.8196 -2.8309 1.8667 H 1 UNL1111 0.1533 113 H -2.4891 -2.9084 1.2598 H 1 UNL1111 0.1609 114 H -6.5404 2.8596 -0.1059 H 1 UNL1111 0.1618 115 H -5.7470 2.6681 -1.6686 H 1 UNL1111 0.1568 116 H -7.5209 2.6103 -1.5689 H 1 UNL1111 0.1612 117 H -11.3454 -3.1265 0.6751 H 1 UNL1111 0.1637 118 H -10.8839 -2.2718 2.1419 H 1 UNL1111 0.1673 119 H -12.6000 -2.5298 1.7897 H 1 UNL1111 0.1483 @BOND 1 1 2 1 2 1 11 1 3 1 56 1 4 1 57 1 5 2 3 1 6 2 58 1 7 2 59 1 8 3 4 1 9 3 5 1 10 3 60 1 11 4 23 1 12 5 6 1 13 5 61 1 14 5 62 1 15 6 7 1 16 6 11 1 17 6 63 1 18 7 8 1 19 7 64 1 20 7 65 1 21 8 9 1 22 8 66 1 23 8 67 1 24 9 10 1 25 9 16 1 26 9 68 1 27 10 11 1 28 10 12 1 29 10 69 1 30 11 22 1 31 12 13 1 32 12 70 1 33 12 71 1 34 13 14 1 35 13 15 1 36 13 72 1 37 14 73 1 38 15 16 1 39 15 20 1 40 15 21 1 41 16 17 1 42 16 18 1 43 17 74 1 44 18 19 1 45 18 75 1 46 18 76 1 47 19 20 1 48 19 77 1 49 19 78 1 50 20 26 1 51 20 79 1 52 21 80 1 53 21 81 1 54 21 82 1 55 22 83 1 56 22 84 1 57 22 85 1 58 23 32 1 59 23 48 1 60 23 86 1 61 24 33 1 62 24 42 1 63 24 50 1 64 24 87 1 65 25 34 1 66 25 44 1 67 25 52 1 68 25 88 1 69 26 27 1 70 26 29 2 71 27 28 1 72 27 89 1 73 27 90 1 74 28 30 1 75 29 30 1 76 29 91 1 77 30 31 2 78 32 35 1 79 32 92 1 80 32 93 1 81 33 37 1 82 33 94 1 83 33 95 1 84 34 39 1 85 34 96 1 86 34 97 1 87 35 36 1 88 35 41 1 89 35 98 1 90 36 99 1 91 37 38 1 92 37 43 1 93 37 100 1 94 38 101 1 95 39 40 1 96 39 45 1 97 39 102 1 98 40 103 1 99 41 42 1 100 41 47 1 101 41 104 1 102 43 44 1 103 43 49 1 104 43 105 1 105 45 46 1 106 45 51 1 107 45 106 1 108 46 107 1 109 47 48 1 110 47 53 1 111 47 108 1 112 49 50 1 113 49 54 1 114 49 109 1 115 51 52 1 116 51 55 1 117 51 110 1 118 53 111 1 119 53 112 1 120 53 113 1 121 54 114 1 122 54 115 1 123 54 116 1 124 55 117 1 125 55 118 1 126 55 119 1