HMDB0032905 RDKit 3D Neotheaflavin 3-gallate 80 86 0 0 0 0 0 0 0 0999 V2000 3.4057 2.6289 1.7782 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7803 1.5908 1.1956 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1223 1.2117 0.0596 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0487 1.8989 -0.4994 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5135 2.7538 -1.6936 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4690 2.0674 -2.9751 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2640 2.5279 -4.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1122 3.6142 -3.8654 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2172 1.8886 -5.2333 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3758 0.7983 -5.4007 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2984 0.1214 -6.6286 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5882 0.3414 -4.3745 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6368 0.9920 -3.1325 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8687 0.5490 -2.1226 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8629 1.1005 -0.8135 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5513 -0.0365 0.0693 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -0.9128 0.3269 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6556 -1.8823 1.3032 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8701 -2.4842 1.5333 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5961 -2.3381 2.1041 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8526 -2.7885 3.2215 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7481 -2.3180 1.7148 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3812 -3.4660 2.0812 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7791 -4.4388 2.7927 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7154 -3.5834 1.6672 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3690 -4.7533 2.0375 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3299 -2.5932 0.9392 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6610 -1.4174 0.5764 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4408 -0.3341 -0.1008 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3051 0.1050 1.0006 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5214 0.6840 0.8694 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9904 1.7281 1.6476 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2517 2.2493 1.4274 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7688 3.3090 2.1994 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0431 1.7256 0.4268 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6086 0.6862 -0.3638 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3354 0.1020 -1.3857 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3600 0.2051 -0.1091 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8030 -0.9638 -0.8715 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3732 -0.9353 -1.1198 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1834 -0.2387 -2.3683 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3588 -1.3227 0.9889 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7858 -0.1544 0.5048 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8840 0.8265 1.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2527 -0.4009 1.2248 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3213 -1.1073 1.7225 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6675 -2.3576 1.2004 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0706 -0.6011 2.7496 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1724 -1.2891 3.2885 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6945 0.6351 3.2434 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4429 1.1818 4.2925 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6353 1.3614 2.7705 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7733 2.7071 0.2504 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4913 3.1723 -1.4036 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8163 3.6282 -1.7681 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2090 4.1419 -3.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8015 2.1883 -6.0801 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6333 0.4174 -7.3101 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9253 -0.5108 -4.4835 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0559 1.7787 -0.8255 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4659 -0.8722 -0.3042 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9660 -3.2183 2.2252 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0520 -4.6589 3.1794 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9256 -5.4796 2.5702 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3577 -2.7176 0.6335 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9470 0.5503 -0.4027 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3650 2.1233 2.4236 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6132 4.2620 1.8989 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0292 2.1185 0.2383 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2530 0.3411 -1.6856 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3207 -0.8769 -1.8980 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2140 -1.9115 -0.4115 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0535 -1.9970 -1.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1103 0.7360 -2.1591 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4459 0.6770 0.4565 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6968 -0.8312 0.4150 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1276 -2.7666 0.4585 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4158 -2.1991 2.9006 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2466 0.6965 4.6977 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3561 2.3350 3.1682 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 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 7 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 2 0 20 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 1 0 25 27 2 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 1 0 33 35 2 0 35 36 1 0 36 37 1 0 36 38 2 0 38 39 1 0 39 40 1 0 40 41 1 0 28 42 2 0 42 43 1 0 2 44 1 0 44 45 2 0 45 46 1 0 46 47 1 0 46 48 2 0 48 49 1 0 48 50 1 0 50 51 1 0 50 52 2 0 15 4 1 0 43 16 2 0 52 44 1 0 13 6 1 0 42 22 1 0 40 29 1 0 38 31 1 0 4 53 1 0 5 54 1 0 5 55 1 0 8 56 1 0 9 57 1 0 11 58 1 0 12 59 1 0 15 60 1 0 17 61 1 0 19 62 1 0 24 63 1 0 26 64 1 0 27 65 1 0 29 66 1 0 32 67 1 0 34 68 1 0 35 69 1 0 37 70 1 0 39 71 1 0 39 72 1 0 40 73 1 0 41 74 1 0 43 75 1 0 45 76 1 0 47 77 1 0 49 78 1 0 51 79 1 0 52 80 1 0 M END