HMDB0249156 RDKit 3D Betalains 65 68 0 0 0 0 0 0 0 0999 V2000 -8.7988 -2.6979 1.0976 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8361 -1.9975 0.0591 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0092 -1.8498 -0.6193 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6359 -1.3386 -0.4307 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4555 -1.4449 0.1902 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2736 -0.7632 -0.3401 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1160 -0.9610 0.2796 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8853 -0.3305 -0.1682 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7567 -0.5116 0.4172 N 0 0 0 0 0 4 0 0 0 0 0 0 -0.4856 0.0424 0.0831 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1406 1.1410 -0.6738 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1950 1.4711 -0.8483 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4969 2.5888 -1.6205 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2240 0.7168 -0.2743 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4945 1.1403 -0.5173 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6982 0.5817 -0.0736 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4223 0.1975 -1.1964 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6140 -0.4117 -0.9189 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6989 0.1965 -1.7907 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9393 -0.4045 -1.5329 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9951 -0.4627 0.5187 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4700 -1.6249 1.1231 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6969 0.7732 1.2978 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3363 0.3622 2.6014 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5355 1.5609 0.7206 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9611 2.6237 -0.0692 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8690 -0.3690 0.4732 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5396 -0.6833 0.6369 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0975 -1.7876 1.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5559 -1.3423 1.5656 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6522 -0.4882 2.7706 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6436 -0.0212 3.3454 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9008 -0.1928 3.2837 O 0 0 0 0 0 1 0 0 0 0 0 0 -5.2923 0.1222 -1.5116 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7292 0.5059 -1.8864 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0841 1.7785 -1.2275 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1099 1.8372 -0.5205 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3012 2.9010 -1.3808 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6626 -0.5407 -1.6071 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.9009 -2.2090 -0.3755 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3708 -2.0326 1.0825 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0645 -1.6050 1.1464 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9030 0.3185 -1.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9318 1.7466 -1.1331 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4412 2.8918 -1.7928 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5122 -0.2977 0.5346 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5234 -1.4814 -1.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4932 0.0261 -2.8668 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7789 1.2935 -1.6468 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5524 0.2541 -1.0779 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1140 -0.6124 0.5587 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9966 -2.4199 0.8248 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5976 1.4283 1.4544 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3099 1.1268 3.2245 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9714 1.9898 1.5623 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2380 2.8607 -0.7048 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6623 -0.9801 0.9365 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3590 -1.8678 2.3866 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1062 -2.7319 0.8179 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2190 -2.2297 1.6258 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8261 -0.3150 -2.4060 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7710 1.0983 -1.3236 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7546 0.7107 -2.9934 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0275 3.4870 -0.6058 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4388 -0.7663 -2.2975 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 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 18 21 1 0 21 22 1 0 21 23 1 0 23 24 1 0 23 25 1 0 25 26 1 0 14 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 2 0 31 33 1 0 6 34 1 0 34 35 1 0 35 36 1 0 36 37 2 0 36 38 1 0 35 39 1 0 39 4 1 0 30 9 1 0 28 10 1 0 25 16 1 0 3 40 1 0 5 41 1 0 7 42 1 0 8 43 1 0 11 44 1 0 13 45 1 0 16 46 1 0 18 47 1 0 19 48 1 0 19 49 1 0 20 50 1 0 21 51 1 0 22 52 1 0 23 53 1 0 24 54 1 0 25 55 1 0 26 56 1 0 27 57 1 0 29 58 1 0 29 59 1 0 30 60 1 0 34 61 1 0 34 62 1 0 35 63 1 0 38 64 1 0 39 65 1 0 M CHG 2 9 1 33 -1 M END