HMDB0252112 RDKit 3D Etofylline clofibrate 50 52 0 0 0 0 0 0 0 0999 V2000 4.8241 2.4706 -1.9189 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8312 1.2882 -1.0708 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6754 0.8741 -0.5218 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 1.4740 -0.7161 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6930 -0.2398 0.2748 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9090 -0.8928 0.4793 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6096 -1.9255 1.2863 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2906 -1.9078 1.5607 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7062 -0.8646 0.9384 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2820 -0.4992 0.9860 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5234 -1.1774 -0.1252 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8274 -0.8062 -0.0516 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6857 -1.0270 0.9909 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2448 -1.6298 2.0132 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0854 -0.5603 0.8923 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3385 0.3843 2.0465 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9786 -1.7789 0.9626 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3001 0.0718 -0.3422 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5765 0.5852 -0.6229 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4602 -0.2693 -1.2419 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7258 0.2202 -1.5271 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0820 1.5104 -1.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6983 2.1071 -1.5772 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.1745 2.3527 -0.5796 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9147 1.8802 -0.2906 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0431 -0.4465 -0.0883 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3051 -1.1218 0.1221 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0025 0.6472 -0.8653 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0463 1.1122 -1.4265 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1817 3.2364 -1.4446 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8678 2.8306 -2.0811 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3522 2.2254 -2.9010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7243 -2.6056 2.1852 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1448 0.5924 0.8958 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9099 -0.7779 1.9911 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6588 -2.2814 -0.1122 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8986 -0.8410 -1.1122 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3976 0.6980 2.1121 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0376 -0.0906 2.9912 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6729 1.2602 1.8963 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6981 -2.4464 1.8235 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7474 -2.3859 0.0518 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0450 -1.5394 1.0217 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2062 -1.2907 -1.5087 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4496 -0.4359 -2.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5015 3.3572 -0.3452 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1954 2.5393 0.2005 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5957 -1.6660 -0.7949 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1220 -0.3902 0.3217 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2587 -1.8194 0.9838 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 15 17 1 0 15 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 6 26 1 0 26 27 1 0 26 28 1 0 28 29 2 0 28 2 1 0 9 5 1 0 25 19 1 0 1 30 1 0 1 31 1 0 1 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 11 36 1 0 11 37 1 0 16 38 1 0 16 39 1 0 16 40 1 0 17 41 1 0 17 42 1 0 17 43 1 0 20 44 1 0 21 45 1 0 24 46 1 0 25 47 1 0 27 48 1 0 27 49 1 0 27 50 1 0 M END