@MOLECULE 12'-hydroxy-2'-methyl-5'a-(phenylmethyl)-8a-ergotaman-3',6',18-trione 78 85 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.2301 1.1252 1.4370 O.3 1 UNL1111111111 -0.4499 2 O 1.8362 1.4250 -0.7493 O.3 1 UNL1111111111 -0.5488 3 O 6.2265 1.6045 -0.4992 O.2 1 UNL1111111111 -0.5261 4 O 2.9292 -1.9593 1.6595 O.2 1 UNL1111111111 -0.4467 5 O -1.6124 0.3781 1.7380 O.2 1 UNL1111111111 -0.4631 6 N 4.4016 2.6129 0.3200 N.am 1 UNL1111111111 -0.4994 7 N 3.1540 0.1421 0.7209 N.am 1 UNL1111111111 -0.6105 8 N 0.1083 -0.8485 0.8924 N.am 1 UNL1111111111 -0.6789 9 N -3.1844 -0.5405 -2.2541 N.3 1 UNL1111111111 -0.4217 10 N -8.6609 1.1176 -0.3249 N.ar 1 UNL1111111111 -0.3792 11 C 3.0693 2.6188 0.9325 C.3 1 UNL1111111111 0.0611 12 C 2.3067 1.3340 0.5514 C.3 1 UNL1111111111 0.5896 13 C 2.3910 3.9154 0.4552 C.3 1 UNL1111111111 -0.2789 14 C 4.5218 0.0932 0.2230 C.3 1 UNL1111111111 0.0518 15 C 4.7820 3.9561 -0.1516 C.3 1 UNL1111111111 -0.0431 16 C 3.5470 4.8548 0.0629 C.3 1 UNL1111111111 -0.2870 17 C 1.1028 -0.2695 1.7746 C.3 1 UNL1111111111 0.4045 18 C 5.1118 1.4935 -0.0274 C.2 1 UNL1111111111 0.5496 19 C 2.5054 -0.8656 1.4074 C.2 1 UNL1111111111 0.5057 20 C 4.5980 -0.7038 -1.1044 C.3 1 UNL1111111111 -0.2990 21 C 0.7957 -0.3246 3.2519 C.3 1 UNL1111111111 -0.4790 22 C -2.1160 -1.0624 -0.1306 C.3 1 UNL1111111111 -0.2029 23 C -4.5565 -0.4726 -1.7048 C.3 1 UNL1111111111 0.0596 24 C -1.2321 -0.4437 0.9423 C.2 1 UNL1111111111 0.5803 25 C 5.6734 -1.7405 -1.0004 C.ar 1 UNL1111111111 -0.0062 26 C -2.1704 -0.0464 -1.3014 C.3 1 UNL1111111111 -0.1043 27 C -4.5840 -1.0416 -0.2898 C.2 1 UNL1111111111 -0.0230 28 C -5.2006 0.9598 -1.7401 C.3 1 UNL1111111111 -0.2983 29 C -3.4818 -1.3093 0.4199 C.2 1 UNL1111111111 -0.1489 30 C -5.9321 -1.1551 0.2687 C.ar 1 UNL1111111111 0.0298 31 C -6.5330 0.9047 -1.1046 C.ar 1 UNL1111111111 -0.0944 32 C -6.7970 -0.1437 -0.1657 C.ar 1 UNL1111111111 -0.1073 33 C -3.0544 0.1201 -3.5661 C.3 1 UNL1111111111 -0.2691 34 C 6.9909 -1.4084 -1.3205 C.ar 1 UNL1111111111 -0.1482 35 C 5.3616 -3.0276 -0.5573 C.ar 1 UNL1111111111 -0.1555 36 C -8.1267 -0.0055 0.3061 C.ar 1 UNL1111111111 0.1178 37 C -7.6850 1.6628 -1.1839 C.ar 1 UNL1111111111 -0.0479 38 C -6.4340 -2.0667 1.1788 C.ar 1 UNL1111111111 -0.1948 39 C -8.6251 -0.9342 1.2339 C.ar 1 UNL1111111111 -0.2148 40 C 7.9922 -2.3703 -1.2138 C.ar 1 UNL1111111111 -0.1463 41 C 6.3671 -3.9856 -0.4536 C.ar 1 UNL1111111111 -0.1514 42 C -7.7681 -1.9435 1.6419 C.ar 1 UNL1111111111 -0.1035 43 C 7.6812 -3.6595 -0.7852 C.ar 1 UNL1111111111 -0.1550 44 H 3.1865 2.6273 2.0531 H 1 UNL1111111111 0.1673 45 H 1.7504 4.3482 1.2400 H 1 UNL1111111111 0.1551 46 H 1.7273 3.7230 -0.4106 H 1 UNL1111111111 0.1726 47 H 5.1629 -0.4117 1.0073 H 1 UNL1111111111 0.1930 48 H 5.0892 3.9112 -1.2194 H 1 UNL1111111111 0.1494 49 H 5.6638 4.3087 0.4261 H 1 UNL1111111111 0.1468 50 H 3.3027 5.4225 -0.8496 H 1 UNL1111111111 0.1478 51 H 3.7358 5.5995 0.8543 H 1 UNL1111111111 0.1452 52 H 3.6165 -1.1684 -1.3291 H 1 UNL1111111111 0.1637 53 H 4.7863 -0.0237 -1.9621 H 1 UNL1111111111 0.1711 54 H 1.0637 0.8310 -0.8899 H 1 UNL1111111111 0.3418 55 H 0.3941 -1.6144 0.2968 H 1 UNL1111111111 0.3232 56 H -0.1029 0.2762 3.4899 H 1 UNL1111111111 0.2037 57 H 0.6055 -1.3538 3.5852 H 1 UNL1111111111 0.1743 58 H 1.6191 0.0820 3.8536 H 1 UNL1111111111 0.1692 59 H -1.7101 -2.0340 -0.5134 H 1 UNL1111111111 0.1778 60 H -5.1774 -1.1481 -2.3591 H 1 UNL1111111111 0.1593 61 H -2.3932 0.9715 -0.9102 H 1 UNL1111111111 0.1386 62 H -1.1850 0.0005 -1.8093 H 1 UNL1111111111 0.1325 63 H -5.2630 1.3195 -2.7829 H 1 UNL1111111111 0.1504 64 H -4.5468 1.6727 -1.1951 H 1 UNL1111111111 0.1638 65 H -3.5249 -1.6979 1.4358 H 1 UNL1111111111 0.1642 66 H -3.8594 -0.2277 -4.2349 H 1 UNL1111111111 0.1479 67 H -3.0771 1.2198 -3.5332 H 1 UNL1111111111 0.1222 68 H -2.1000 -0.1961 -4.0224 H 1 UNL1111111111 0.1464 69 H 7.2338 -0.3907 -1.6338 H 1 UNL1111111111 0.1740 70 H 4.3396 -3.2763 -0.2751 H 1 UNL1111111111 0.1582 71 H -7.9040 2.5356 -1.7662 H 1 UNL1111111111 0.1661 72 H -5.8154 -2.8801 1.5458 H 1 UNL1111111111 0.1580 73 H -9.5760 1.4742 -0.1969 H 1 UNL1111111111 0.3110 74 H -9.6365 -0.8614 1.6143 H 1 UNL1111111111 0.1552 75 H 9.0191 -2.1116 -1.4619 H 1 UNL1111111111 0.1466 76 H 6.1259 -4.9880 -0.1078 H 1 UNL1111111111 0.1455 77 H -8.1273 -2.6831 2.3587 H 1 UNL1111111111 0.1481 78 H 8.4639 -4.4095 -0.7050 H 1 UNL1111111111 0.1437 @BOND 1 1 12 1 2 1 17 1 3 2 12 1 4 2 54 1 5 3 18 2 6 4 19 2 7 5 24 2 8 6 11 1 9 6 15 1 10 6 18 am 11 7 12 1 12 7 14 1 13 7 19 am 14 8 17 1 15 8 24 am 16 8 55 1 17 9 23 1 18 9 26 1 19 9 33 1 20 10 36 ar 21 10 37 ar 22 10 73 1 23 11 12 1 24 11 13 1 25 11 44 1 26 13 16 1 27 13 45 1 28 13 46 1 29 14 18 1 30 14 20 1 31 14 47 1 32 15 16 1 33 15 48 1 34 15 49 1 35 16 50 1 36 16 51 1 37 17 19 1 38 17 21 1 39 20 25 1 40 20 52 1 41 20 53 1 42 21 56 1 43 21 57 1 44 21 58 1 45 22 24 1 46 22 26 1 47 22 29 1 48 22 59 1 49 23 27 1 50 23 28 1 51 23 60 1 52 25 34 ar 53 25 35 ar 54 26 61 1 55 26 62 1 56 27 29 2 57 27 30 1 58 28 31 1 59 28 63 1 60 28 64 1 61 29 65 1 62 30 32 ar 63 30 38 ar 64 31 32 ar 65 31 37 ar 66 32 36 ar 67 33 66 1 68 33 67 1 69 33 68 1 70 34 40 ar 71 34 69 1 72 35 41 ar 73 35 70 1 74 36 39 ar 75 37 71 1 76 38 42 ar 77 38 72 1 78 39 42 ar 79 39 74 1 80 40 43 ar 81 40 75 1 82 41 43 ar 83 41 76 1 84 42 77 1 85 43 78 1