HMDB0301903 RDKit 3D Malvidin 3-(6''-p-coumarylglucoside) 77 81 0 0 0 0 0 0 0 0999 V2000 -1.0888 0.6087 -3.7804 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3725 0.7966 -4.3418 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4713 0.5904 -3.5218 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3195 0.2089 -2.1834 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3717 -0.0034 -1.3462 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3127 -0.4031 0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4585 -0.5496 0.7235 O 0 0 0 0 0 3 0 0 0 0 0 0 -5.5241 -0.8950 1.9481 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7405 -1.0272 2.5808 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8539 -1.3979 3.9019 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0888 -1.5271 4.5251 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7105 -1.6432 4.6086 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4491 -1.5232 4.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3512 -1.7849 4.7831 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3790 -1.1549 2.7063 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1593 -1.0275 2.0911 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1428 -0.6431 0.7366 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9567 -0.5103 0.1080 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6478 -0.6686 0.4842 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1114 0.4681 0.3428 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4657 0.3435 0.6036 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1161 1.6520 0.3339 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4645 1.7879 0.4992 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5592 1.3592 -0.1588 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4221 0.6815 -1.1920 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9308 1.6619 0.2959 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9468 1.2138 -0.3937 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3163 1.4614 -0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3225 0.9322 -0.8281 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6185 1.1620 -0.4922 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9658 1.8981 0.6134 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3060 2.1280 0.9491 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9958 2.4250 1.4141 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6672 2.1957 1.0791 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1140 -0.8722 0.1522 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2878 -1.1622 0.8522 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2554 -2.1298 0.3111 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8879 -3.2486 -0.1692 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0611 -1.8358 -0.3296 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9170 -2.9191 -0.1078 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6355 0.1890 -1.9244 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8077 0.5643 -3.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0671 0.7492 -3.7905 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1981 0.5427 -2.9707 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7181 0.7698 -4.0549 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8736 1.1502 -5.3877 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9647 1.3707 -2.9945 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2733 0.7394 -4.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9746 -0.3904 -3.3106 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3260 0.0960 -1.8598 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6517 -0.8400 2.0463 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4857 -0.7083 4.9874 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7389 -1.9390 5.6550 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4196 -1.7245 4.4411 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2184 -1.2024 2.5769 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5440 -0.9883 1.5368 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4731 0.2772 1.7593 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8804 2.0114 -0.7231 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6427 2.4235 1.0432 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0974 2.2453 1.1866 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7342 0.6270 -1.2883 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0604 0.3469 -1.7084 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4370 0.7608 -1.1024 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7500 1.4498 1.5598 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2028 3.0113 2.2942 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9432 2.6289 1.7360 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3512 -0.8490 -0.9228 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0780 -1.3725 1.7985 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0890 -2.2466 1.4018 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1301 -3.9073 0.5264 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0027 -1.5814 -1.3968 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4670 -3.7261 0.1881 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5161 0.0312 -1.2944 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0723 0.9641 -3.5289 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3840 -0.5130 -2.7385 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1386 1.1001 -2.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7685 1.2918 -5.8163 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 2 0 21 35 1 0 35 36 1 0 35 37 1 0 37 38 1 0 37 39 1 0 39 40 1 0 5 41 2 0 41 42 1 0 42 43 1 0 43 44 1 0 42 45 2 0 45 46 1 0 45 3 1 0 17 6 1 0 39 19 1 0 15 8 1 0 34 28 1 0 1 47 1 0 1 48 1 0 1 49 1 0 4 50 1 0 9 51 1 0 11 52 1 0 12 53 1 0 14 54 1 0 16 55 1 0 19 56 1 1 21 57 1 1 22 58 1 0 22 59 1 0 26 60 1 0 27 61 1 0 29 62 1 0 30 63 1 0 32 64 1 0 33 65 1 0 34 66 1 0 35 67 1 6 36 68 1 0 37 69 1 1 38 70 1 0 39 71 1 6 40 72 1 0 41 73 1 0 44 74 1 0 44 75 1 0 44 76 1 0 46 77 1 0 M CHG 1 7 1 M END