HMDB0304307 RDKit 3D cyanidin-3-O-beta-D-glucoside 52 55 0 0 0 0 0 0 0 0999 V2000 0.0996 3.9961 2.1972 O 0 0 0 0 0 1 0 0 0 0 0 0 -1.0283 3.8374 1.4123 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9936 4.8181 1.3971 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1323 4.6879 0.6222 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1057 5.6639 0.5995 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2549 3.5408 -0.1277 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2767 2.5477 -0.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3969 1.4844 -0.8113 O 0 0 0 0 0 3 0 0 0 0 0 0 -1.5103 0.4651 -0.8694 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8622 -0.6303 -1.7298 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7202 -0.3879 -2.8010 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1677 -1.3929 -3.6222 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7701 -2.7058 -3.4042 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2585 -3.6956 -4.2781 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9359 -2.9632 -2.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5157 -4.2466 -2.1111 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4939 -1.9140 -1.5390 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3513 0.5096 -0.1404 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5893 -0.3660 -0.1035 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5378 -1.2490 -0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6726 -1.9352 1.1554 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -1.1219 2.1629 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2722 -2.0319 3.3996 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0730 -2.6089 3.7581 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4912 -0.5615 1.9266 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4756 -1.5233 2.1524 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6421 0.0275 0.5506 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2409 1.3555 0.5949 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9486 -0.8211 -0.4416 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0025 -0.3340 -1.7422 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2078 1.6964 0.6504 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1430 2.6867 0.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8344 5.6796 2.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8547 5.6144 1.2581 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1427 3.4217 -0.7420 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0627 0.6237 -3.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8326 -1.2039 -4.4512 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0511 -4.6578 -4.2277 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8164 -4.9995 -2.6831 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8782 -2.2234 -0.7005 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3514 -2.1097 -0.8006 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3886 -0.3547 2.4394 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7274 -1.4265 4.2080 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0277 -2.8293 3.1767 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0266 -3.4803 3.2495 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6441 0.2480 2.6906 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9121 -1.7381 1.2891 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7284 0.0676 0.2526 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7968 1.9552 0.0372 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5410 -1.7864 -0.4849 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6074 0.5840 -1.7233 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6670 1.7874 1.2483 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 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 1 0 15 17 2 0 9 18 2 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 22 25 1 0 25 26 1 0 25 27 1 0 27 28 1 0 27 29 1 0 29 30 1 0 18 31 1 0 31 32 2 0 32 2 1 0 32 7 1 0 17 10 1 0 29 20 1 0 3 33 1 0 5 34 1 0 6 35 1 0 11 36 1 0 12 37 1 0 14 38 1 0 16 39 1 0 17 40 1 0 20 41 1 0 22 42 1 0 23 43 1 0 23 44 1 0 24 45 1 0 25 46 1 0 26 47 1 0 27 48 1 0 28 49 1 0 29 50 1 0 30 51 1 0 31 52 1 0 M CHG 2 1 -1 8 1 M END