HMDB0003263 RDKit 3D Pelargonidin 31 33 0 0 0 0 0 0 0 0999 V2000 5.8848 1.5016 -0.5509 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5450 1.0651 -0.4936 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1565 -0.1183 -1.0578 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8272 -0.5315 -0.9900 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8559 0.1881 -0.3789 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4645 -0.2169 -0.2924 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3871 0.6020 0.3490 O 0 0 0 0 0 3 0 0 0 0 0 0 -1.6490 0.3780 0.5066 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4284 1.3045 1.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7663 1.0497 1.3484 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5884 1.9428 2.0238 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3492 -0.0921 0.8486 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5650 -1.0257 0.1593 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1432 -2.1464 -0.3299 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2386 -0.7646 0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4380 -1.6666 -0.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0777 -1.3389 -0.7905 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7155 -2.2512 -1.4709 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2805 1.3924 0.1887 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 1.8295 0.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4449 1.1750 0.2518 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8955 -0.7319 -1.5593 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6420 -1.4758 -1.4681 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9564 2.1968 1.5779 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7010 1.8293 3.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4097 -0.3197 0.9592 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6979 -2.8775 -0.8302 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7776 -2.5793 -1.0954 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4189 -3.1058 -1.8739 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5579 2.0134 0.6901 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9018 2.7739 0.5884 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 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 5 19 1 0 19 20 2 0 20 2 1 0 17 6 1 0 15 8 1 0 1 21 1 0 3 22 1 0 4 23 1 0 9 24 1 0 11 25 1 0 12 26 1 0 14 27 1 0 16 28 1 0 18 29 1 0 19 30 1 0 20 31 1 0 M CHG 1 7 1 M END