@MOLECULE ouabagenin 65 69 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.0914 1.5452 -0.2446 O.3 1 UNL1111 -0.5702 2 O -4.2498 1.6014 -0.6448 O.3 1 UNL1111 -0.5795 3 O -1.3987 -2.7271 0.1282 O.3 1 UNL1111 -0.5784 4 O -4.8233 -0.9601 -0.8078 O.3 1 UNL1111 -0.6229 5 O -3.5423 0.1635 -2.8696 O.3 1 UNL1111 -0.5428 6 O -5.5068 0.4315 1.4477 O.3 1 UNL1111 -0.6064 7 O 6.4786 -0.4767 -0.5355 O.3 1 UNL1111 -0.3946 8 O 6.8595 1.7264 -0.5291 O.2 1 UNL1111 -0.4178 9 C -1.1329 -0.3931 0.0372 C.3 1 UNL1111 -0.1568 10 C -0.1445 0.7359 -0.3154 C.3 1 UNL1111 -0.1843 11 C 1.2700 0.5078 0.2590 C.3 1 UNL1111 0.2841 12 C 1.8774 -0.8821 -0.0975 C.3 1 UNL1111 0.0289 13 C -2.5333 -0.1072 -0.5916 C.3 1 UNL1111 -0.1182 14 C -3.0229 1.2562 -0.0100 C.3 1 UNL1111 0.3249 15 C -0.5246 -1.7409 -0.4021 C.3 1 UNL1111 0.1525 16 C 0.8559 -1.9838 0.2242 C.3 1 UNL1111 -0.3653 17 C 3.0599 -1.0294 0.9157 C.3 1 UNL1111 -0.1437 18 C -0.6544 2.1051 0.1617 C.3 1 UNL1111 -0.2690 19 C 1.4304 0.6423 1.7856 C.3 1 UNL1111 -0.3004 20 C -2.0555 2.3972 -0.3632 C.3 1 UNL1111 -0.3271 21 C -3.5617 -1.2058 -0.2068 C.3 1 UNL1111 0.1771 22 C 2.5829 -0.2914 2.1930 C.3 1 UNL1111 -0.2661 23 C -3.2600 1.1846 1.5128 C.3 1 UNL1111 -0.4029 24 C -2.3747 -0.0826 -2.1331 C.3 1 UNL1111 0.0001 25 C 2.3190 -0.9799 -1.5518 C.3 1 UNL1111 -0.4692 26 C -3.7898 -1.2959 1.3091 C.3 1 UNL1111 -0.3992 27 C -4.2151 0.0480 1.8978 C.3 1 UNL1111 0.1828 28 C 4.3263 -0.4565 0.4026 C.2 1 UNL1111 0.0345 29 C 5.4221 -1.3567 -0.1313 C.3 1 UNL1111 -0.0819 30 C 4.7446 0.8175 0.3209 C.2 1 UNL1111 -0.3054 31 C 6.1012 0.8415 -0.2663 C.2 1 UNL1111 0.5784 32 H -1.2561 -0.4379 1.1479 H 1 UNL1111 0.1615 33 H -0.0391 0.7753 -1.4302 H 1 UNL1111 0.1491 34 H -0.4991 -1.8536 -1.5069 H 1 UNL1111 0.1226 35 H 0.7241 -2.0722 1.3236 H 1 UNL1111 0.1645 36 H 1.2459 -2.9647 -0.1048 H 1 UNL1111 0.1449 37 H 3.2153 -2.1105 1.1470 H 1 UNL1111 0.1447 38 H 0.0508 2.8955 -0.1719 H 1 UNL1111 0.1603 39 H -0.6423 2.1610 1.2665 H 1 UNL1111 0.1389 40 H 0.4979 0.3820 2.3092 H 1 UNL1111 0.1433 41 H 1.6590 1.6937 2.0467 H 1 UNL1111 0.1673 42 H -2.4377 3.3523 0.0434 H 1 UNL1111 0.1540 43 H -2.0563 2.5446 -1.4632 H 1 UNL1111 0.1713 44 H -3.2860 -2.1984 -0.6342 H 1 UNL1111 0.1593 45 H 3.4089 0.2771 2.6551 H 1 UNL1111 0.1549 46 H 2.2529 -1.0151 2.9560 H 1 UNL1111 0.1349 47 H -3.6865 2.1497 1.8589 H 1 UNL1111 0.1689 48 H -2.3060 1.0732 2.0562 H 1 UNL1111 0.1584 49 H -1.9684 -1.0501 -2.4902 H 1 UNL1111 0.1101 50 H -1.7125 0.7411 -2.4641 H 1 UNL1111 0.1391 51 H 2.7550 -1.9615 -1.7739 H 1 UNL1111 0.1519 52 H 1.4784 -0.8384 -2.2417 H 1 UNL1111 0.1537 53 H 3.0820 -0.2303 -1.8041 H 1 UNL1111 0.1620 54 H -2.8765 -1.6789 1.8033 H 1 UNL1111 0.1714 55 H -4.5715 -2.0581 1.5080 H 1 UNL1111 0.1678 56 H -4.3282 -0.0120 3.0064 H 1 UNL1111 0.1280 57 H 2.1242 1.5466 -1.2201 H 1 UNL1111 0.3193 58 H -4.9608 1.7489 0.0282 H 1 UNL1111 0.3469 59 H -1.0927 -3.6261 -0.0934 H 1 UNL1111 0.3205 60 H -4.9577 0.0298 -0.8962 H 1 UNL1111 0.3599 61 H 5.8510 -2.0295 0.6304 H 1 UNL1111 0.1582 62 H 5.1310 -1.9277 -1.0280 H 1 UNL1111 0.1559 63 H -4.2897 -0.3671 -2.5079 H 1 UNL1111 0.3359 64 H 4.2311 1.7241 0.5977 H 1 UNL1111 0.2089 65 H -5.8764 -0.2373 0.8267 H 1 UNL1111 0.3507 @BOND 1 1 11 1 2 1 57 1 3 2 14 1 4 2 58 1 5 3 15 1 6 3 59 1 7 4 21 1 8 4 60 1 9 5 24 1 10 5 63 1 11 6 27 1 12 6 65 1 13 7 29 1 14 7 31 1 15 8 31 2 16 9 10 1 17 9 13 1 18 9 15 1 19 9 32 1 20 10 11 1 21 10 18 1 22 10 33 1 23 11 12 1 24 11 19 1 25 12 16 1 26 12 17 1 27 12 25 1 28 13 14 1 29 13 21 1 30 13 24 1 31 14 20 1 32 14 23 1 33 15 16 1 34 15 34 1 35 16 35 1 36 16 36 1 37 17 22 1 38 17 28 1 39 17 37 1 40 18 20 1 41 18 38 1 42 18 39 1 43 19 22 1 44 19 40 1 45 19 41 1 46 20 42 1 47 20 43 1 48 21 26 1 49 21 44 1 50 22 45 1 51 22 46 1 52 23 27 1 53 23 47 1 54 23 48 1 55 24 49 1 56 24 50 1 57 25 51 1 58 25 52 1 59 25 53 1 60 26 27 1 61 26 54 1 62 26 55 1 63 27 56 1 64 28 29 1 65 28 30 2 66 29 61 1 67 29 62 1 68 30 31 1 69 30 64 1