HMDB0253692 RDKit 3D Isosilybin A 57 61 0 0 0 0 0 0 0 0999 V2000 7.8922 0.0017 0.9705 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5172 0.7686 -0.1295 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2781 0.8968 -0.6873 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1402 0.2616 -0.2368 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9218 0.4342 -0.8451 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6561 -0.2196 -0.4167 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6797 0.8019 -0.4128 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3878 0.4796 -0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7472 1.0142 -0.6042 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0019 0.6425 -0.1749 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1182 -0.2825 0.8418 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4546 -0.7117 1.3354 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2923 0.3878 1.5161 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2922 0.8001 0.6491 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6629 2.1135 0.4723 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6793 2.4101 -0.4222 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0957 3.7294 -0.6399 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3290 1.4355 -1.1387 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9375 0.0955 -0.9467 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5691 -0.8937 -1.6522 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9346 -0.2191 -0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4768 -1.5731 0.1888 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3462 -2.4779 0.1620 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0406 -1.8000 0.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9191 -3.0523 1.0598 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9565 -0.8180 1.4096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2942 -0.4600 0.9955 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4670 -0.9405 1.5035 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7377 -0.8988 0.8995 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2035 -2.3363 0.7395 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2978 -2.9956 1.9532 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8547 1.2709 -1.9362 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9434 1.9299 -2.4326 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1509 1.7327 -1.7965 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2509 2.4116 -2.3149 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8609 -0.5401 0.8126 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1353 -0.7949 1.1196 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0122 0.5953 1.9049 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2114 -0.3786 0.6074 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3743 -0.9937 -1.1876 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6338 1.7363 -1.3978 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9098 1.0431 -0.5988 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2996 -1.1719 2.3502 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1708 2.8789 1.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6295 4.2294 -1.3622 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1302 1.6355 -1.8478 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3869 -1.8355 -1.6283 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5032 -1.8729 -0.5269 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6774 -3.6567 0.8007 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0514 -1.5421 2.2057 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4345 -0.3729 1.5933 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3988 -2.8559 0.1569 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1194 -2.4496 0.1591 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0904 -3.9547 1.8050 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9062 1.4423 -2.4570 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8496 2.5881 -3.3037 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1800 2.3316 -1.9175 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 16 18 2 0 18 19 1 0 19 20 1 0 19 21 2 0 21 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 11 26 1 0 26 27 2 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 5 32 2 0 32 33 1 0 33 34 2 0 34 35 1 0 34 3 1 0 29 6 1 0 27 8 1 0 24 12 1 0 21 14 1 0 1 36 1 0 1 37 1 0 1 38 1 0 4 39 1 0 6 40 1 0 9 41 1 0 10 42 1 0 12 43 1 0 15 44 1 0 17 45 1 0 18 46 1 0 20 47 1 0 24 48 1 0 25 49 1 0 26 50 1 0 29 51 1 0 30 52 1 0 30 53 1 0 31 54 1 0 32 55 1 0 33 56 1 0 35 57 1 0 M END