HMDB0038086 RDKit 3D Pelargonidin 3-rhamnoside 5-glucoside 72 76 0 0 0 0 0 0 0 0999 V2000 0.9302 -2.6385 3.0671 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3531 -2.1882 2.9721 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4941 -0.8799 2.5130 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2209 -0.7640 1.1471 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3886 0.5815 0.8200 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5538 1.4611 0.2241 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2737 1.0230 -0.1684 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5876 1.9064 -0.7764 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8687 1.5005 -1.1789 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1807 0.1965 -0.9250 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3736 -0.4221 -1.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1438 -1.5688 -2.0156 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2852 -2.1501 -2.4886 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8872 -3.5393 -3.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3439 -4.2622 -1.9292 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3770 -2.3529 -1.5025 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5960 -2.3701 -2.2180 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4881 -1.3005 -0.4519 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1027 -0.1846 -1.0341 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0881 -0.9638 0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4972 -2.1727 0.4104 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7044 2.4122 -1.7849 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2595 3.7036 -1.9810 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0516 4.6815 -2.5886 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9900 4.1163 -1.5851 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1546 3.2032 -0.9788 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0250 3.5701 -0.6062 O 0 0 0 0 0 3 0 0 0 0 0 0 1.8989 2.7479 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1886 3.3168 0.3476 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4307 4.6692 0.0528 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6241 5.2741 0.3624 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6595 4.6091 0.9768 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8610 5.2220 1.2873 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4409 3.2855 1.2726 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2224 2.6681 0.9566 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2300 -1.5480 0.3221 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6030 -2.3884 -0.5650 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1092 -2.3237 1.2795 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7643 -1.4176 2.1007 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1952 -3.1530 2.1595 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8899 -4.0528 2.9337 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2125 -1.8179 3.2302 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6584 -3.1818 2.1238 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7602 -3.3710 3.8841 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7776 -2.2008 4.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2383 -1.1442 0.8794 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0670 0.0301 -0.0175 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1048 0.2108 -1.7310 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6797 -1.6174 -3.3971 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1373 -3.4900 -3.7953 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8356 -4.0007 -3.3612 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0003 -4.9060 -1.5625 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3257 -3.3394 -0.9909 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3665 -2.4766 -1.6369 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1038 -1.7001 0.3967 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5246 -0.4181 -1.9034 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0777 -0.2248 0.8292 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6066 -2.2289 1.3929 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6856 2.1238 -2.0996 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6386 5.2310 -1.9446 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6292 5.1240 -1.7326 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6453 5.2498 -0.4353 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7930 6.3302 0.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9399 5.6651 2.2017 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2342 2.7332 1.7558 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1352 1.6324 1.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9147 -0.8804 -0.2517 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0083 -2.4229 -1.4578 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8302 -2.9661 0.7373 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8754 -1.8444 2.9855 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5245 -3.7226 1.4884 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8582 -3.8838 2.8700 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 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 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 13 16 1 0 16 17 1 0 16 18 1 0 18 19 1 0 18 20 1 0 20 21 1 0 9 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 32 34 1 0 34 35 2 0 4 36 1 0 36 37 1 0 36 38 1 0 38 39 1 0 38 40 1 0 40 41 1 0 40 2 1 0 28 6 1 0 35 29 1 0 26 8 1 0 20 11 1 0 1 42 1 0 1 43 1 0 1 44 1 0 2 45 1 0 4 46 1 0 7 47 1 0 11 48 1 0 13 49 1 0 14 50 1 0 14 51 1 0 15 52 1 0 16 53 1 0 17 54 1 0 18 55 1 0 19 56 1 0 20 57 1 0 21 58 1 0 22 59 1 0 24 60 1 0 25 61 1 0 30 62 1 0 31 63 1 0 33 64 1 0 34 65 1 0 35 66 1 0 36 67 1 0 37 68 1 0 38 69 1 0 39 70 1 0 40 71 1 0 41 72 1 0 M CHG 1 27 1 M END