@MOLECULE methyl (16z,20alpha,21beta)-16-(methoxymethylene)-2-oxo-21-(2-oxopropyl)corynoxan-17-oate 64 67 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.0050 -0.8049 3.2817 O.2 1 UNL11 -0.4699 2 O 1.2939 4.0212 -1.7705 O.2 1 UNL11 -0.4835 3 O -4.6266 -1.1772 0.2118 O.3 1 UNL11 -0.3994 4 O -3.1317 -2.3452 -1.6604 O.2 1 UNL11 -0.2716 5 O -3.4436 -1.6500 2.0601 O.2 1 UNL11 -0.5108 6 N 0.9983 1.6251 0.3649 N.3 1 UNL11 -0.4715 7 N 3.5331 -2.1501 1.4984 N.am 1 UNL11 -0.5722 8 C 1.0943 0.3387 1.1113 C.3 1 UNL11 0.0596 9 C 2.5967 -0.0152 0.9692 C.3 1 UNL11 -0.0544 10 C -0.3108 2.2758 0.5946 C.3 1 UNL11 0.0810 11 C 0.1126 -0.6537 0.4914 C.3 1 UNL11 -0.3030 12 C -1.4069 1.3267 0.0204 C.3 1 UNL11 -0.1331 13 C -1.3083 -0.0842 0.6599 C.3 1 UNL11 -0.0744 14 C 3.3000 1.3528 1.0495 C.3 1 UNL11 -0.2797 15 C 2.2005 2.4056 0.7589 C.3 1 UNL11 -0.1122 16 C 2.9294 -0.7904 -0.2725 C.ar 1 UNL11 -0.1101 17 C 3.0436 -0.9684 2.0926 C.2 1 UNL11 0.5613 18 C -0.3306 3.6652 -0.0835 C.3 1 UNL11 -0.4228 19 C -2.8190 1.9060 0.2140 C.3 1 UNL11 -0.2789 20 C -2.3136 -1.0101 0.0386 C.2 1 UNL11 -0.2683 21 C 3.4706 -2.0526 0.0948 C.ar 1 UNL11 0.1943 22 C 2.7720 -0.4595 -1.5996 C.ar 1 UNL11 -0.0791 23 C -3.1860 2.1877 1.6698 C.3 1 UNL11 -0.4374 24 C 0.1758 3.6489 -1.5079 C.2 1 UNL11 0.5352 25 C 3.8461 -2.9859 -0.8578 C.ar 1 UNL11 -0.2512 26 C -3.4596 -1.3319 0.8968 C.2 1 UNL11 0.6218 27 C -2.1670 -1.5084 -1.2030 C.2 1 UNL11 0.1292 28 C 3.1492 -1.3991 -2.5708 C.ar 1 UNL11 -0.2130 29 C 3.6734 -2.6341 -2.2029 C.ar 1 UNL11 -0.0905 30 C -0.7631 3.2377 -2.6047 C.3 1 UNL11 -0.5512 31 C -5.8141 -1.4472 0.9488 C.3 1 UNL11 -0.1780 32 C -2.8559 -2.9145 -2.9384 C.3 1 UNL11 -0.2184 33 H 0.8631 0.4621 2.2048 H 1 UNL11 0.1417 34 H -0.5082 2.4292 1.6897 H 1 UNL11 0.1234 35 H 0.3537 -0.8100 -0.5767 H 1 UNL11 0.1562 36 H 0.1930 -1.6429 0.9787 H 1 UNL11 0.1583 37 H -1.2137 1.2099 -1.0730 H 1 UNL11 0.1457 38 H -1.5165 0.0044 1.7603 H 1 UNL11 0.1667 39 H 4.1210 1.4228 0.3163 H 1 UNL11 0.1580 40 H 3.7486 1.5154 2.0452 H 1 UNL11 0.1593 41 H 2.0348 3.0568 1.6372 H 1 UNL11 0.1192 42 H 2.4810 3.0562 -0.0986 H 1 UNL11 0.1719 43 H 0.2980 4.3645 0.5089 H 1 UNL11 0.1693 44 H -1.3540 4.0848 -0.0422 H 1 UNL11 0.1677 45 H -2.9347 2.8297 -0.3827 H 1 UNL11 0.1298 46 H -3.5581 1.1950 -0.2159 H 1 UNL11 0.1544 47 H 3.8888 -2.9397 1.9957 H 1 UNL11 0.3312 48 H 2.3578 0.5115 -1.8802 H 1 UNL11 0.1775 49 H -3.1049 1.2847 2.2898 H 1 UNL11 0.1559 50 H -4.2226 2.5353 1.7510 H 1 UNL11 0.1417 51 H -2.5475 2.9565 2.1156 H 1 UNL11 0.1392 52 H 4.2579 -3.9496 -0.5828 H 1 UNL11 0.1623 53 H -1.3264 -1.2976 -1.8597 H 1 UNL11 0.1520 54 H 3.0331 -1.1516 -3.6225 H 1 UNL11 0.1507 55 H 3.9604 -3.3483 -2.9740 H 1 UNL11 0.1443 56 H -1.7564 2.9446 -2.2509 H 1 UNL11 0.1667 57 H -0.3376 2.3922 -3.1671 H 1 UNL11 0.1819 58 H -0.8892 4.0586 -3.3260 H 1 UNL11 0.1768 59 H -6.6083 -1.2423 0.2230 H 1 UNL11 0.1422 60 H -5.8823 -0.7827 1.8167 H 1 UNL11 0.1398 61 H -5.8281 -2.4944 1.2692 H 1 UNL11 0.1413 62 H -3.7386 -3.5451 -3.1110 H 1 UNL11 0.1565 63 H -1.9514 -3.5293 -2.9054 H 1 UNL11 0.1375 64 H -2.7892 -2.1391 -3.7063 H 1 UNL11 0.1329 @BOND 1 1 17 2 2 2 24 2 3 3 26 1 4 3 31 1 5 4 27 1 6 4 32 1 7 5 26 2 8 6 8 1 9 6 15 1 10 7 17 am 11 7 21 1 12 7 47 1 13 8 9 1 14 8 11 1 15 8 33 1 16 9 14 1 17 9 16 1 18 9 17 1 19 10 6 1 20 10 18 1 21 10 34 1 22 11 13 1 23 11 35 1 24 11 36 1 25 12 10 1 26 12 19 1 27 12 37 1 28 13 12 1 29 13 20 1 30 13 38 1 31 14 15 1 32 14 39 1 33 14 40 1 34 15 41 1 35 15 42 1 36 16 21 ar 37 16 22 ar 38 18 24 1 39 18 43 1 40 18 44 1 41 19 23 1 42 19 45 1 43 19 46 1 44 20 26 1 45 20 27 2 46 21 25 ar 47 22 28 ar 48 22 48 1 49 23 49 1 50 23 50 1 51 23 51 1 52 24 30 1 53 25 29 ar 54 25 52 1 55 27 53 1 56 28 29 ar 57 28 54 1 58 29 55 1 59 30 56 1 60 30 57 1 61 30 58 1 62 31 59 1 63 31 60 1 64 31 61 1 65 32 62 1 66 32 63 1 67 32 64 1