HMDB0035451 RDKit 3D Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxy-3-methoxy-(E)-cinnamoy... 115121 0 0 0 0 0 0 0 0999 V2000 -8.3894 1.0257 -5.8139 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7618 0.0451 -6.6386 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4444 -0.3596 -6.4132 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7023 0.1993 -5.3555 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4133 -0.1821 -5.1185 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6454 0.3801 -4.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1312 1.2640 -3.1926 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3980 1.8536 -2.0903 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9778 2.6863 -1.3497 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0738 1.5763 -1.7642 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4736 2.2235 -0.6422 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0675 1.8561 -0.4075 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0743 0.5064 -0.2350 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4458 0.1854 0.0777 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4090 -1.0879 0.5894 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9671 -1.3511 1.8746 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5629 -0.2940 2.7153 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1167 -0.5859 3.9882 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2995 0.4580 4.8221 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3011 1.7155 4.5369 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1667 2.9394 4.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3319 3.5218 3.5706 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2776 4.8232 3.2084 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3411 5.0220 2.0441 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2809 6.3774 1.6766 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8122 5.7248 4.3375 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7297 5.6315 5.3888 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5272 5.2982 4.8273 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5543 5.8366 4.0029 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6244 3.8441 5.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9987 3.4820 4.9406 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7625 0.0503 6.1091 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7882 -1.2566 6.4857 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2504 -1.6141 7.7659 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3579 -2.2148 5.6025 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1003 -1.9036 4.3391 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4851 -2.8407 3.5321 O 0 0 0 0 0 3 0 0 0 0 0 0 0.9276 -2.6522 2.2958 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3245 -3.8092 1.5102 C 0 0 0 0 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0 0 0 0 0 0 0 0 0 0 0 4.8850 -5.6948 -4.4656 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1811 -2.9532 -2.5748 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0042 -3.7039 -4.3526 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4014 -0.7488 -2.1908 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7316 0.5318 -4.3699 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9709 0.8564 -3.0461 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0385 -0.3427 -5.2729 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5776 2.3611 -0.2049 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0085 2.7166 -1.8507 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5726 2.1938 -2.4611 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4658 4.2311 -1.9448 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8557 -1.4592 -5.7956 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1842 -2.4469 -7.6706 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5639 -1.5539 -8.4236 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 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 23 26 1 0 26 27 1 0 26 28 1 0 28 29 1 0 28 30 1 0 30 31 1 0 19 32 1 0 32 33 2 0 33 34 1 0 33 35 1 0 35 36 2 0 36 37 1 0 37 38 2 0 38 39 1 0 39 40 2 0 40 41 1 0 41 42 2 0 42 43 1 0 42 44 1 0 44 45 2 0 14 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 50 53 1 0 53 54 1 0 53 55 1 0 55 56 1 0 55 57 1 0 57 58 1 0 46 59 1 0 59 60 1 0 59 61 1 0 61 62 1 0 5 63 2 0 63 64 1 0 64 65 2 0 65 66 1 0 65 3 1 0 61 12 1 0 38 16 1 0 45 39 1 0 57 48 1 0 36 18 1 0 30 21 1 0 1 67 1 0 1 68 1 0 1 69 1 0 4 70 1 0 6 71 1 0 7 72 1 0 11 73 1 0 11 74 1 0 12 75 1 0 14 76 1 0 17 77 1 0 21 78 1 0 23 79 1 0 24 80 1 0 24 81 1 0 25 82 1 0 26 83 1 0 27 84 1 0 28 85 1 0 29 86 1 0 30 87 1 0 31 88 1 0 32 89 1 0 34 90 1 0 35 91 1 0 40 92 1 0 41 93 1 0 43 94 1 0 44 95 1 0 45 96 1 0 46 97 1 0 48 98 1 0 50 99 1 0 51100 1 0 51101 1 0 52102 1 0 53103 1 0 54104 1 0 55105 1 0 56106 1 0 57107 1 0 58108 1 0 59109 1 0 60110 1 0 61111 1 0 62112 1 0 63113 1 0 64114 1 0 66115 1 0 M CHG 1 37 1 M END