HMDB0301667 RDKit 3D Malvidin 3-(6''-caffeoyl-glucoside) 78 82 0 0 0 0 0 0 0 0999 V2000 -8.4081 -1.1589 2.4084 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5257 -2.2485 2.4483 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2133 -2.1194 1.9479 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8310 -0.9222 1.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5327 -0.7620 0.9253 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1740 0.5422 0.3548 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1712 1.4255 0.2827 O 0 0 0 0 0 3 0 0 0 0 0 0 -5.0907 2.6295 -0.1798 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2019 3.4800 -0.2112 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0888 4.7547 -0.7082 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2161 5.5658 -0.7210 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8754 5.1680 -1.1676 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7678 4.3223 -1.1373 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5971 4.8325 -1.6213 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8533 3.0399 -0.6446 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7638 2.1811 -0.6043 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9218 0.8870 -0.0885 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8798 0.0120 -0.0282 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5726 0.2137 -0.4376 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2012 0.4522 0.6896 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5176 0.1270 0.6146 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2472 1.1085 -0.2429 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6163 0.8868 -0.3866 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4665 0.9344 0.7008 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9747 1.1967 1.8590 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8969 0.7102 0.6578 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4653 0.4293 -0.4852 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8857 0.1938 -0.5997 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7730 0.2561 0.4482 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1379 0.0196 0.3319 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6461 -0.2982 -0.9072 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0145 -0.5419 -1.0581 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7810 -0.3677 -1.9743 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3118 -0.6893 -3.2147 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4324 -0.1320 -1.8487 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7713 -1.3048 0.2200 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7093 -2.0832 1.3921 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8447 -1.8442 -0.8039 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6151 -2.4868 -1.7862 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0459 -0.8030 -1.3836 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1909 -1.4913 -1.8742 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6818 -1.8302 0.9724 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0582 -3.0735 1.5028 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1709 -4.1051 1.5238 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8681 -3.9864 1.0277 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3429 -3.1867 1.9873 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7806 -4.3862 2.5259 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9553 -0.3065 2.9933 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3493 -1.4421 2.9047 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6292 -0.8102 1.3702 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5086 -0.0879 1.4015 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1445 3.0983 0.1666 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1038 5.2361 -0.3768 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7832 6.1696 -1.5602 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7093 4.3814 -1.6813 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8207 2.5347 -0.9700 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5281 1.1997 -0.9962 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9226 0.2364 1.6617 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1349 2.1126 0.2706 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7975 1.2715 -1.2383 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4721 0.7749 1.5490 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8595 0.3651 -1.4038 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4068 0.5048 1.4465 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8189 0.0732 1.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6202 -0.4829 -0.2598 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7410 -0.7581 -4.0411 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7539 -0.1896 -2.7003 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8387 -1.3564 -0.1092 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0661 -1.6934 2.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2480 -2.6646 -0.3459 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9603 -3.3648 -1.4450 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3737 -0.3278 -2.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9729 -2.0445 -2.6614 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6819 -1.7528 0.5944 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9448 -3.5261 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3135 -3.2640 1.6533 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3463 -4.9694 0.9575 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7067 -4.4644 2.8749 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 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 10 12 2 0 12 13 1 0 13 14 1 0 13 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 31 33 1 0 33 34 1 0 33 35 2 0 21 36 1 0 36 37 1 0 36 38 1 0 38 39 1 0 38 40 1 0 40 41 1 0 5 42 2 0 42 43 1 0 43 44 1 0 44 45 1 0 43 46 2 0 46 47 1 0 46 3 1 0 17 6 1 0 40 19 1 0 15 8 1 0 35 28 1 0 1 48 1 0 1 49 1 0 1 50 1 0 4 51 1 0 9 52 1 0 11 53 1 0 12 54 1 0 14 55 1 0 16 56 1 0 19 57 1 0 21 58 1 1 22 59 1 0 22 60 1 0 26 61 1 0 27 62 1 0 29 63 1 0 30 64 1 0 32 65 1 0 34 66 1 0 35 67 1 0 36 68 1 6 37 69 1 0 38 70 1 1 39 71 1 0 40 72 1 6 41 73 1 0 42 74 1 0 45 75 1 0 45 76 1 0 45 77 1 0 47 78 1 0 M CHG 1 7 1 M END