HMDB0304482 RDKit 3D secologanin 51 52 0 0 0 0 0 0 0 0999 V2000 1.2885 3.0858 -0.8017 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5490 1.8003 -1.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9168 0.7549 -0.1698 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0926 -0.2171 -0.9946 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0683 -0.5533 -0.3148 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2197 -0.1702 -0.9888 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9847 0.7261 -0.2775 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1054 0.1875 0.3110 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6415 1.1218 1.3762 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6820 1.3341 2.3626 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7665 -1.1183 0.9896 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8830 -1.5882 1.6931 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4634 -2.1201 -0.0990 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4701 -2.9745 0.4198 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9755 -1.4307 -1.3474 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9816 -1.2087 -2.2553 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8546 -1.3695 -1.3458 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2402 -1.1951 -1.5114 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9109 -0.5135 -0.5537 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3165 -0.3303 -0.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8675 -0.8434 -1.7640 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1899 0.3444 0.1010 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5529 0.4157 -0.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0319 -0.0572 0.5571 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6514 0.8460 1.5453 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6868 0.2645 2.4015 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9514 -0.9316 2.4522 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6211 3.4388 -0.0376 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7719 3.8169 -1.4358 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2212 1.4726 -1.7787 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2634 1.1586 0.6177 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1672 0.2935 -1.9383 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9081 0.3279 -1.9401 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8802 -0.0327 -0.4472 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5633 0.6758 1.8185 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8779 2.1070 0.9273 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7933 2.2201 2.8035 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9412 -1.0151 1.7186 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5714 -1.8728 1.0352 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3393 -2.7660 -0.3278 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5997 -2.8575 -0.0588 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2156 -2.1204 -1.8051 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9687 -1.9262 -2.9366 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7035 -1.6068 -2.3825 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6803 0.7126 -1.2976 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1079 -0.5062 0.0163 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9847 1.2464 0.3749 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5119 -0.9248 0.9942 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9948 1.7663 1.0101 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8375 1.2151 2.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2686 0.9175 3.0398 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 8 11 1 0 11 12 1 0 11 13 1 0 13 14 1 0 13 15 1 0 15 16 1 0 4 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 19 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 24 3 1 0 15 6 1 0 1 28 1 0 1 29 1 0 2 30 1 0 3 31 1 1 4 32 1 6 6 33 1 6 8 34 1 6 9 35 1 0 9 36 1 0 10 37 1 0 11 38 1 1 12 39 1 0 13 40 1 6 14 41 1 0 15 42 1 6 16 43 1 0 18 44 1 0 23 45 1 0 23 46 1 0 23 47 1 0 24 48 1 1 25 49 1 0 25 50 1 0 26 51 1 0 M END