HMDB0304822 RDKit 3D Coumaroyl-CoA 101104 0 0 0 0 0 0 0 0999 V2000 1.4190 -1.1284 0.8136 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2821 0.3659 1.0761 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7172 0.6003 2.4917 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1799 0.6888 0.8547 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9970 -0.0359 1.7236 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6175 0.3981 1.3876 P 0 0 0 0 0 5 0 0 0 0 0 0 -2.7143 1.8574 1.0413 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5653 0.0924 2.7433 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1337 -0.6013 0.1278 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5439 0.2798 -1.2581 P 0 0 0 0 0 5 0 0 0 0 0 0 -2.5410 -0.0860 -2.3355 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4455 1.9399 -1.0061 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1164 -0.1012 -1.7288 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9250 -0.3898 -0.6304 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3360 -0.7338 -1.0530 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.0617 -1.0019 0.0906 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3521 -0.5491 -0.1228 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.0415 -0.4080 1.1306 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.5382 -0.1402 2.3329 C 0 0 0 0 0 0 0 0 0 0 0 0 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-1.0687 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2487 -0.2424 -1.4162 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1325 -0.3446 -0.1925 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4589 -0.8653 -0.6041 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1470 -0.1051 -1.5605 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9491 -1.9276 -0.1284 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3911 -2.7813 0.8196 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4702 -3.3778 1.7280 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7179 -4.2927 0.9214 S 0 0 0 0 0 0 0 0 0 0 0 0 10.9329 -3.5935 -0.0679 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5550 -4.4203 -0.8831 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4023 -2.2436 -0.1777 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9952 -1.2242 0.5235 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5289 0.1170 0.3426 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5065 0.4507 -0.5546 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9470 1.7663 -0.6549 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4347 2.7547 0.1194 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9025 4.0469 -0.0140 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4457 2.4056 1.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9935 1.1141 1.1424 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8237 -1.6691 1.5787 H 0 0 0 0 0 0 0 0 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2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 10 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 17 28 1 0 28 29 1 0 28 30 1 0 30 31 1 0 31 32 1 0 32 33 2 0 32 34 1 0 32 35 1 0 2 36 1 0 36 37 1 0 36 38 1 0 38 39 1 0 38 40 2 3 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 43 45 2 3 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 2 0 49 51 1 0 51 52 2 3 52 53 1 0 53 54 2 0 54 55 1 0 55 56 2 0 56 57 1 0 56 58 1 0 58 59 2 0 30 15 1 0 59 53 1 0 27 18 1 0 27 21 1 0 1 60 1 0 1 61 1 0 1 62 1 0 3 63 1 0 3 64 1 0 3 65 1 0 4 66 1 0 4 67 1 0 8 68 1 0 12 69 1 0 14 70 1 0 14 71 1 0 15 72 1 6 17 73 1 6 19 74 1 0 23 75 1 0 23 76 1 0 25 77 1 0 28 78 1 1 29 79 1 0 30 80 1 6 34 81 1 0 35 82 1 0 36 83 1 6 37 84 1 0 39 85 1 0 41 86 1 0 41 87 1 0 42 88 1 0 42 89 1 0 44 90 1 0 46 91 1 0 46 92 1 0 47 93 1 0 47 94 1 0 51 95 1 0 52 96 1 0 54 97 1 0 55 98 1 0 57 99 1 0 58100 1 0 59101 1 0 M END