Theaflavin 3-O-gallate Mrv2104 06072104212D 52 58 0 0 1 0 999 V2000 -2.6821 -0.8645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4389 -0.0762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6710 0.2253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9565 -0.1872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2420 0.2253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4724 -0.1872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2420 1.0503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4724 1.4628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9565 1.4628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6710 1.0503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3854 1.4628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0999 1.0503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8144 1.4628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8144 2.2878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0999 2.7003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3854 2.2878 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3461 -3.0747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6316 -2.6622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3461 -3.8997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6316 -4.3122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6316 -5.1372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9171 -5.5497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3461 -5.5497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3461 -6.3747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0605 -5.1372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7750 -5.5497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0606 -4.3122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5288 2.7003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5288 3.5253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2433 2.2878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2433 1.4628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9578 1.0503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5288 1.0503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8335 -1.0030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0452 -1.2462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3947 -1.6078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0933 -2.3758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2174 -1.5461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8476 -0.9580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5620 -1.3705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5620 -2.1955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8476 -2.6080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1331 -2.1955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1331 -1.3705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4186 -0.9580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4186 -2.6080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7042 -2.1955 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.2765 -0.9580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8476 -3.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8424 -2.6375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7042 -1.3705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6710 2.7003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 3 10 1 0 0 0 0 11 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 11 16 1 0 0 0 0 17 19 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 25 26 1 0 0 0 0 19 27 2 0 0 0 0 14 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 13 33 1 0 0 0 0 4 34 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 2 0 0 0 0 1 38 1 0 0 0 0 39 40 2 0 0 0 0 41 42 2 0 0 0 0 43 44 2 0 0 0 0 46 47 1 0 0 0 0 43 46 1 0 0 0 0 45 44 1 0 0 0 0 40 48 1 0 0 0 0 42 49 1 0 0 0 0 1 51 1 0 0 0 0 47 51 1 0 0 0 0 45 51 1 0 0 0 0 25 27 1 0 0 0 0 21 23 1 0 0 0 0 19 20 1 0 0 0 0 17 18 2 0 0 0 0 16 52 1 6 0 0 0 47 50 1 6 0 0 0 42 43 1 0 0 0 0 40 41 1 0 0 0 0 39 44 1 0 0 0 0 50 17 1 0 0 0 0 M END