@MOLECULE 3b,5,14-trihydroxy-19-oxo-5b-bufa-20,22-dienolide 3-(3-methylcrotonate) 74 78 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -2.6145 -3.2264 0.2719 O.3 1 UNL1 -0.5776 2 O 3.4080 -1.9355 -0.6640 O.3 1 UNL1 -0.6013 3 O 4.4377 0.1126 0.7644 O.3 1 UNL1 -0.4898 4 O 1.2828 -0.4939 -3.1821 O.2 1 UNL1 -0.4705 5 O -6.9925 1.2985 0.6248 O.2 1 UNL1 -0.3495 6 O 5.0888 2.1590 1.4026 O.2 1 UNL1 -0.5378 7 O -8.0574 2.9158 -0.3805 O.2 1 UNL1 -0.4163 8 C -2.1415 -1.9025 0.4249 C.3 1 UNL1 0.2849 9 C -0.7103 -2.0019 -0.1525 C.3 1 UNL1 -0.1505 10 C -3.0456 -0.8813 -0.3535 C.3 1 UNL1 0.0186 11 C -0.0735 -0.6061 -0.2782 C.3 1 UNL1 -0.1095 12 C 1.3798 -0.6965 -0.8025 C.3 1 UNL1 -0.1332 13 C 2.2228 -1.6750 0.0659 C.3 1 UNL1 0.3253 14 C -2.2868 -0.2768 -1.5415 C.3 1 UNL1 -0.2903 15 C -0.9342 0.3264 -1.1571 C.3 1 UNL1 -0.2970 16 C -3.3987 0.2098 0.7082 C.3 1 UNL1 -0.1105 17 C 0.1347 -2.9379 0.7243 C.3 1 UNL1 -0.2775 18 C -2.2186 -1.5144 1.9228 C.3 1 UNL1 -0.3433 19 C 1.5598 -3.0582 0.1963 C.3 1 UNL1 -0.3189 20 C -3.3949 -0.5422 2.0536 C.3 1 UNL1 -0.2814 21 C 2.0640 0.6825 -0.8303 C.3 1 UNL1 -0.2614 22 C 2.5751 -1.1093 1.4540 C.3 1 UNL1 -0.3759 23 C -4.3047 -1.5665 -0.8896 C.3 1 UNL1 -0.4573 24 C 2.3057 1.2534 0.5644 C.3 1 UNL1 -0.3275 25 C 3.1632 0.3023 1.3979 C.3 1 UNL1 0.1611 26 C 1.3784 -1.2321 -2.2330 C.2 1 UNL1 0.3726 27 C -4.6494 0.9628 0.4087 C.ar 1 UNL1 -0.2196 28 C -4.5712 2.1104 -0.4519 C.ar 1 UNL1 0.0164 29 C -5.8703 0.6241 0.8973 C.ar 1 UNL1 0.1593 30 C -5.6871 2.8107 -0.7579 C.ar 1 UNL1 -0.3687 31 C 5.3321 1.1410 0.7992 C.2 1 UNL1 0.6503 32 C -6.9734 2.4279 -0.2248 C.ar 1 UNL1 0.5852 33 C 6.5214 0.7842 0.0397 C.2 1 UNL1 -0.4144 34 C 7.5407 1.6457 -0.1464 C.2 1 UNL1 0.2366 35 C 8.7419 1.2500 -0.9338 C.3 1 UNL1 -0.4796 36 C 7.5435 3.0251 0.4027 C.3 1 UNL1 -0.4878 37 H -0.7977 -2.4632 -1.1692 H 1 UNL1 0.1618 38 H -0.0243 -0.1619 0.7480 H 1 UNL1 0.1408 39 H -2.9119 0.4946 -2.0316 H 1 UNL1 0.1416 40 H -2.1369 -1.0580 -2.3156 H 1 UNL1 0.1535 41 H -0.3982 0.5966 -2.0932 H 1 UNL1 0.1717 42 H -1.0796 1.2898 -0.6330 H 1 UNL1 0.1324 43 H -2.5485 0.9432 0.7432 H 1 UNL1 0.1538 44 H -0.3472 -3.9389 0.7492 H 1 UNL1 0.1631 45 H 0.1451 -2.5942 1.7742 H 1 UNL1 0.1336 46 H -1.2821 -1.0367 2.2568 H 1 UNL1 0.1503 47 H -2.3429 -2.4094 2.5531 H 1 UNL1 0.1523 48 H 2.1707 -3.7019 0.8575 H 1 UNL1 0.1544 49 H 1.5770 -3.5756 -0.7834 H 1 UNL1 0.1589 50 H -4.3359 -1.0887 2.2245 H 1 UNL1 0.1345 51 H -3.2770 0.1462 2.9046 H 1 UNL1 0.1436 52 H 1.4679 1.3913 -1.4391 H 1 UNL1 0.1561 53 H 3.0315 0.5961 -1.3699 H 1 UNL1 0.1556 54 H 3.3049 -1.7927 1.9376 H 1 UNL1 0.1702 55 H 1.6796 -1.1048 2.1024 H 1 UNL1 0.1606 56 H -4.8989 -0.8822 -1.5077 H 1 UNL1 0.1548 57 H -4.0462 -2.4295 -1.5198 H 1 UNL1 0.1631 58 H -4.9552 -1.9233 -0.0857 H 1 UNL1 0.1373 59 H 2.8072 2.2413 0.4882 H 1 UNL1 0.1669 60 H 1.3489 1.4484 1.0838 H 1 UNL1 0.1485 61 H 3.3494 0.7099 2.4177 H 1 UNL1 0.1355 62 H -3.5061 -3.3358 0.6500 H 1 UNL1 0.3190 63 H 1.4692 -2.3150 -2.3751 H 1 UNL1 0.1219 64 H 4.0820 -1.2505 -0.4711 H 1 UNL1 0.3503 65 H -3.5925 2.3960 -0.8482 H 1 UNL1 0.1619 66 H -6.1239 -0.2033 1.5561 H 1 UNL1 0.1693 67 H -5.6828 3.6847 -1.4074 H 1 UNL1 0.1924 68 H 6.5351 -0.2256 -0.3706 H 1 UNL1 0.1889 69 H 8.8702 1.8986 -1.8150 H 1 UNL1 0.1710 70 H 8.6989 0.2147 -1.3017 H 1 UNL1 0.1668 71 H 9.6603 1.3398 -0.3330 H 1 UNL1 0.1685 72 H 7.4537 3.0181 1.5050 H 1 UNL1 0.1883 73 H 6.6623 3.5984 0.0601 H 1 UNL1 0.1879 74 H 8.4372 3.6040 0.1456 H 1 UNL1 0.1555 @BOND 1 4 26 2 2 63 26 1 3 40 14 1 4 26 12 1 5 41 15 1 6 39 14 1 7 69 35 1 8 14 15 1 9 14 10 1 10 57 23 1 11 56 23 1 12 52 21 1 13 67 30 1 14 53 21 1 15 70 35 1 16 37 9 1 17 15 42 1 18 15 11 1 19 35 71 1 20 35 34 1 21 23 10 1 22 23 58 1 23 65 28 1 24 21 12 1 25 21 24 1 26 12 11 1 27 12 13 1 28 49 19 1 29 30 28 ar 30 30 32 ar 31 2 64 1 32 2 13 1 33 28 27 ar 34 7 32 2 35 68 33 1 36 10 8 1 37 10 16 1 38 11 9 1 39 11 38 1 40 32 5 ar 41 9 8 1 42 9 17 1 43 34 33 2 44 34 36 1 45 33 31 1 46 73 36 1 47 13 19 1 48 13 22 1 49 74 36 1 50 19 17 1 51 19 48 1 52 1 8 1 53 1 62 1 54 36 72 1 55 27 16 1 56 27 29 ar 57 8 18 1 58 59 24 1 59 24 60 1 60 24 25 1 61 5 29 ar 62 16 43 1 63 16 20 1 64 17 44 1 65 17 45 1 66 3 31 1 67 3 25 1 68 31 6 2 69 29 66 1 70 25 22 1 71 25 61 1 72 22 54 1 73 22 55 1 74 18 20 1 75 18 46 1 76 18 47 1 77 20 50 1 78 20 51 1