HMDB0015233 RDKit 3D Capecitabine 47 48 0 0 0 0 0 0 0 0999 V2000 8.0891 0.3207 -1.2687 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1020 -0.3877 0.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8604 0.0484 0.8228 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6659 -0.3554 -0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3638 0.0323 0.6529 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3221 -0.4031 -0.2258 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0044 -0.1888 0.1044 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7238 0.3850 1.1697 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9880 -0.6187 -0.7623 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3690 -0.3932 -0.4134 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6928 0.2291 0.7408 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9465 0.4726 1.1294 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2199 1.0586 2.2179 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9353 0.0719 0.3192 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3166 0.3031 0.6774 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0133 -0.8870 0.4968 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3486 -0.5059 0.2890 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.0750 -1.7007 -0.2662 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2231 0.6225 -0.6941 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.2126 1.5670 -0.5737 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9002 1.2641 -0.3361 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0538 2.4970 0.2687 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6857 -0.5541 -0.8460 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4021 -0.7992 -1.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1100 -1.4350 -2.4174 F 0 0 0 0 0 0 0 0 0 0 0 0 7.5935 -0.2791 -2.0577 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1394 0.4781 -1.5899 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5920 1.3112 -1.2080 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0040 -0.1339 0.6654 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0323 -1.4949 -0.0505 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8237 -0.4293 1.8359 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8533 1.1656 0.9365 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7281 0.1871 -0.9622 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7350 -1.4325 -0.2074 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3208 1.1427 0.6886 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2348 -0.3956 1.6489 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1929 -1.1051 -1.6674 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4286 0.6573 1.7105 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7978 -0.1928 1.2493 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6782 -2.6178 0.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1452 -1.6182 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9083 -1.8189 -1.3402 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1324 0.2206 -1.7243 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8490 2.4567 -0.4263 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2506 1.3739 -1.2252 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1751 2.7595 0.6272 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4995 -0.8783 -1.5023 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 17 19 1 0 19 20 1 0 19 21 1 0 21 22 1 0 14 23 1 0 23 24 2 0 24 25 1 0 24 10 1 0 21 15 1 0 1 26 1 0 1 27 1 0 1 28 1 0 2 29 1 0 2 30 1 0 3 31 1 0 3 32 1 0 4 33 1 0 4 34 1 0 5 35 1 0 5 36 1 0 9 37 1 0 15 38 1 1 17 39 1 1 18 40 1 0 18 41 1 0 18 42 1 0 19 43 1 6 20 44 1 0 21 45 1 6 22 46 1 0 23 47 1 0 M END