HMDB0031814 RDKit 3D Vitisin C 110120 0 0 0 0 0 0 0 0999 V2000 -7.6271 2.6952 -3.9804 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4097 2.5603 -3.3426 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5137 1.6428 -3.8176 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2872 1.4624 -3.2262 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9225 2.2096 -2.1259 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6421 2.0781 -1.4385 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5301 2.0015 -2.2717 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4980 1.5922 -1.4153 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8616 1.8095 -1.5543 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7144 1.3031 -0.5665 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1864 0.6138 0.4993 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0341 0.0750 1.5416 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3283 0.2221 1.5273 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2306 -0.3107 2.5684 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7694 -1.0140 3.6368 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6470 -1.4976 4.6090 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1803 -2.2157 5.7005 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9927 -1.2597 4.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4987 -0.5413 3.3992 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6039 -0.0829 2.4646 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3949 0.6453 1.4141 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4275 -0.0703 0.1281 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7961 -1.3848 0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8311 -2.0285 -1.1698 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1963 -3.3483 -1.3056 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4854 -1.3366 -2.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1109 -0.0106 -2.2518 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7738 0.6379 -3.4370 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0885 0.5970 -1.0322 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7053 0.8460 2.0893 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8774 0.7698 1.2004 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2974 1.9754 0.6065 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4008 1.9405 -0.2076 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0902 0.7837 -0.4515 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2047 0.7619 -1.2773 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6891 -0.4013 0.1243 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5896 -0.3772 0.9382 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8119 -0.1780 3.0629 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1941 0.4076 0.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0166 0.9034 -0.3482 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5056 0.8833 -0.5626 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8461 -0.4111 -1.1744 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9581 -1.0611 -1.9984 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1839 -2.2787 -2.6024 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2219 -2.8626 -3.4242 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3983 -2.8677 -2.3452 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3241 -2.2482 -1.5207 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0618 -1.0147 -0.9256 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2776 -0.7055 -0.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1057 -0.1407 1.1687 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6176 1.1075 1.4565 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4763 1.6833 2.7194 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9834 2.9367 3.0288 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8112 0.9953 3.7071 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2935 -0.2515 3.4386 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6322 -0.9095 4.4579 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4454 -0.8011 2.1822 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9746 -2.0424 -0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4661 -1.8571 -0.1213 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8855 -1.4103 -1.3798 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2208 -1.1939 -1.6427 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1162 -1.4341 -0.6227 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4616 -1.2106 -0.9051 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6979 -1.8803 0.6349 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3484 -2.0929 0.8813 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5873 -2.7114 -1.1655 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8383 3.1289 -1.6617 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0713 3.3180 -2.2473 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3573 3.3227 -3.7318 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7732 1.0482 -4.6732 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6212 0.7280 -3.6401 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4745 2.9693 -0.7761 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3120 2.3471 -2.3797 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7762 1.4833 -0.6934 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5728 -0.4638 2.3528 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8156 0.7597 0.7282 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7023 -1.2204 3.7651 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1161 -3.2298 5.6007 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7259 -1.6108 5.2077 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8420 1.6119 1.2640 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0702 -1.9770 0.9036 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4645 -3.9526 -0.5665 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5041 -1.8184 -3.2889 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5024 1.1029 -3.9477 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7859 1.6466 -1.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7458 1.8533 2.6151 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7562 2.9067 0.7921 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7200 2.8614 -0.6600 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0782 0.5904 -2.2694 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2481 -1.3001 -0.0828 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2807 -1.2960 1.4051 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6174 -0.1235 1.4362 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0141 1.0175 0.4286 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9688 -0.6207 -2.2304 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5587 -3.4787 -2.9294 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5941 -3.8276 -2.8121 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0062 -0.0970 -0.7857 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1395 1.6463 0.6817 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4719 3.4495 2.3142 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7012 1.4409 4.6860 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0942 -1.5393 5.1237 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0364 -1.7894 1.9662 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7071 -2.5572 0.9388 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1776 -1.2207 -2.1847 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5053 -0.8486 -2.6273 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8052 -0.2642 -0.7141 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4268 -2.0575 1.4080 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9891 -2.4339 1.8291 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5997 3.7420 -0.7978 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7460 4.0556 -1.8350 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 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 2 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 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 24 26 2 0 26 27 1 0 27 28 1 0 27 29 2 0 21 30 1 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 35 1 0 34 36 1 0 36 37 2 0 30 38 1 0 11 39 1 0 39 40 2 0 40 41 1 0 41 42 1 0 42 43 2 0 43 44 1 0 44 45 1 0 44 46 2 0 46 47 1 0 47 48 2 0 48 49 1 0 49 50 1 0 50 51 2 0 51 52 1 0 52 53 1 0 52 54 2 0 54 55 1 0 55 56 1 0 55 57 2 0 49 58 1 0 58 59 1 0 59 60 2 0 60 61 1 0 61 62 2 0 62 63 1 0 62 64 1 0 64 65 2 0 58 66 1 0 5 67 1 0 67 68 2 0 68 2 1 0 41 6 1 0 48 42 1 0 57 50 1 0 65 59 1 0 40 8 1 0 66 47 1 0 20 14 1 0 29 22 1 0 37 31 1 0 38 19 1 0 1 69 1 0 3 70 1 0 4 71 1 0 6 72 1 0 9 73 1 0 10 74 1 0 12 75 1 0 13 76 1 0 15 77 1 0 17 78 1 0 18 79 1 0 21 80 1 0 23 81 1 0 25 82 1 0 26 83 1 0 28 84 1 0 29 85 1 0 30 86 1 0 32 87 1 0 33 88 1 0 35 89 1 0 36 90 1 0 37 91 1 0 39 92 1 0 41 93 1 0 43 94 1 0 45 95 1 0 46 96 1 0 49 97 1 0 51 98 1 0 53 99 1 0 54100 1 0 56101 1 0 57102 1 0 58103 1 0 60104 1 0 61105 1 0 63106 1 0 64107 1 0 65108 1 0 67109 1 0 68110 1 0 M END