HMDB0014465 RDKit 3D Dihydroergotamine 80 87 0 0 0 0 0 0 0 0999 V2000 -4.5122 2.3464 -2.4023 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1336 1.9189 -1.0651 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7634 1.4816 -1.1206 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3044 0.7898 0.1426 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9099 0.3838 0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0726 0.8237 0.8617 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4449 -0.4964 -0.9682 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9178 -0.9206 -1.1062 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0084 -1.8535 -2.3007 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4055 -1.5081 0.0400 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6688 -1.0552 0.3080 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6737 -0.4154 1.5524 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6210 -2.2325 0.3420 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3781 -3.0692 1.5535 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4960 -2.6783 2.4862 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6345 -2.3720 1.5241 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9624 -1.6686 0.4697 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3352 -0.6164 -0.3936 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5487 -0.5419 -0.7840 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3740 0.4082 -0.8665 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5922 1.6858 -0.1014 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9544 2.2236 -0.2764 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2936 3.1077 -1.2791 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5792 3.5811 -1.4023 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5666 3.1868 -0.5285 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2007 2.3004 0.4671 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9206 1.8088 0.6155 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0218 -0.0961 -0.6926 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8391 0.2125 -1.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6150 1.2020 -2.1190 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2621 -0.3896 0.3748 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6019 0.2479 0.6106 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6168 -0.6425 1.1932 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3346 -1.6787 2.0853 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4069 -2.4362 2.5606 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7083 -2.1930 2.1804 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0101 -1.1589 1.2872 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1330 -0.6734 0.7306 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.7479 0.3460 -0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3942 0.5105 -0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9275 -0.4444 0.8484 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4446 1.4418 -0.6477 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0430 0.8776 -0.6652 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1003 3.2795 -2.3722 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5915 2.5854 -3.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0241 1.5275 -2.9396 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1339 2.4071 -1.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5389 0.8734 -2.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4457 1.4682 1.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1526 -0.8492 -1.6424 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0478 -2.2058 -2.4600 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5910 -1.3194 -3.1745 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3142 -2.6987 -2.0883 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8682 -0.7310 2.0701 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5513 -2.8042 -0.5937 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5438 -4.1336 1.2655 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3698 -2.9195 1.9874 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8430 -3.5235 3.1153 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2737 -1.7689 3.0779 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3623 -1.7482 2.0813 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1574 -3.2935 1.1851 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5966 0.6067 -1.9309 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3680 1.4735 0.9785 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8767 2.4810 -0.3944 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5086 3.4082 -1.9576 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8454 4.2722 -2.1852 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6014 3.5536 -0.6096 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9722 1.9766 1.1694 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6870 1.1049 1.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8674 -0.9519 1.2208 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2559 -1.0034 -0.5701 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4242 1.0697 1.3559 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3257 -1.8442 2.3604 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1807 -3.2475 3.2599 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4993 -2.8048 2.5748 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0833 -1.0197 0.8844 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3919 0.9849 -0.6741 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4352 2.4044 -0.1008 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7742 1.5582 -1.7145 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9889 0.0883 -1.4635 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 8 7 1 1 8 9 1 0 8 10 1 0 10 11 1 0 11 12 1 1 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 20 28 1 0 28 29 1 0 29 30 2 0 4 31 1 0 31 32 1 0 32 33 1 0 33 34 2 0 34 35 1 0 35 36 2 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 2 0 40 41 1 0 40 42 1 0 42 43 1 0 43 2 1 0 29 8 1 0 43 32 1 0 28 11 1 0 41 33 1 0 17 13 1 0 27 22 1 0 41 37 2 0 1 44 1 0 1 45 1 0 1 46 1 0 3 47 1 0 3 48 1 0 4 49 1 1 7 50 1 0 9 51 1 0 9 52 1 0 9 53 1 0 12 54 1 0 13 55 1 6 14 56 1 0 14 57 1 0 15 58 1 0 15 59 1 0 16 60 1 0 16 61 1 0 20 62 1 6 21 63 1 0 21 64 1 0 23 65 1 0 24 66 1 0 25 67 1 0 26 68 1 0 27 69 1 0 31 70 1 0 31 71 1 0 32 72 1 1 34 73 1 0 35 74 1 0 36 75 1 0 38 76 1 0 39 77 1 0 42 78 1 0 42 79 1 0 43 80 1 6 M END