HMDB0029407 RDKit 3D Betanidin 44 46 0 0 0 0 0 0 0 0999 V2000 -6.8578 0.6752 0.8099 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7321 1.1854 1.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6046 2.3277 1.7885 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5512 0.5486 0.4768 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3487 1.0545 0.6884 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1428 0.4119 0.1259 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9362 0.8424 0.4569 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2567 0.2139 -0.0935 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4483 0.6035 0.2034 N 0 0 0 0 0 4 0 0 0 0 0 0 2.6840 0.0782 -0.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9810 -1.1829 -0.7666 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2698 -1.4596 -1.1529 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5812 -2.7112 -1.6574 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2587 -0.4795 -1.0354 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5561 -0.8293 -1.4489 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9727 0.7610 -0.5406 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6770 1.0348 -0.1539 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0374 2.2477 0.4044 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8177 1.6828 1.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2520 1.0642 2.3705 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4319 0.6754 3.2415 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5984 0.8867 2.6609 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.2438 -0.7124 -0.8078 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6267 -1.1171 -1.1681 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6891 -2.6146 -1.1239 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5181 -3.2234 -0.4252 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7832 -3.3035 -1.8951 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6528 -0.6146 -0.2961 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0521 3.1080 1.4561 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2538 1.9523 1.2831 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8572 1.6756 1.1493 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1195 -0.6267 -0.7898 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1974 -1.9338 -0.8513 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8470 -3.3984 -1.7306 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2781 -0.1335 -1.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7180 1.5180 -0.4457 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6959 2.8654 -0.4609 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7016 2.8091 1.0859 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0253 2.4353 1.2365 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6719 -0.4152 -1.7354 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6418 -1.5596 -0.3684 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8288 -0.8493 -2.2354 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8606 -4.3210 -2.0073 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5524 -1.1722 -0.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 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 2 0 11 12 1 0 12 13 1 0 12 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 6 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 24 28 1 0 28 4 1 0 19 9 1 0 17 10 1 0 3 29 1 0 5 30 1 0 7 31 1 0 8 32 1 0 11 33 1 0 13 34 1 0 15 35 1 0 16 36 1 0 18 37 1 0 18 38 1 0 19 39 1 0 23 40 1 0 23 41 1 0 24 42 1 0 27 43 1 0 28 44 1 0 M CHG 2 9 1 22 -1 M END