HMDB0041914 RDKit 3D Ketophenylbutazone 42 44 0 0 0 0 0 0 0 0999 V2000 5.8443 -0.1155 0.3054 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3954 -0.1240 0.5386 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9119 -0.5164 1.5883 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4712 0.3511 -0.5275 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3655 -0.6429 -0.7294 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3759 -0.2734 -1.7964 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6527 0.9809 -1.5418 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9526 2.1326 -1.9347 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4999 0.6299 -0.7346 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2321 1.5811 0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3225 2.2589 -0.4874 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0351 3.1795 0.2141 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6713 3.4767 1.5095 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5932 2.8302 2.0582 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8741 1.8843 1.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6895 -0.7423 -0.8721 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6922 -1.5214 -0.2514 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3956 -2.5553 0.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4040 -3.2880 1.1791 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7219 -3.0271 0.9195 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0105 -1.9904 0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0103 -1.2388 -0.5287 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2869 -1.3106 -1.7372 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3441 -2.3860 -2.3532 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1763 0.7985 -0.1974 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0497 -0.9729 -0.3953 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4227 -0.2557 1.2509 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0634 1.3342 -0.2044 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9785 0.4895 -1.5006 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7651 -1.6487 -0.9871 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7655 -0.7960 0.2178 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8310 -0.2568 -2.8075 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5980 2.0137 -1.5074 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8879 3.6658 -0.2669 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2440 4.2121 2.0608 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3267 3.0847 3.0826 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0445 1.3971 1.7754 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3551 -2.7423 0.8068 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1615 -4.1131 1.8644 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5344 -3.5979 1.3662 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0655 -1.7705 -0.1619 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2830 -0.4147 -1.2143 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 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 13 14 1 0 14 15 2 0 9 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 16 23 1 0 23 24 2 0 23 6 1 0 15 10 1 0 22 17 1 0 1 25 1 0 1 26 1 0 1 27 1 0 4 28 1 0 4 29 1 0 5 30 1 0 5 31 1 0 6 32 1 0 11 33 1 0 12 34 1 0 13 35 1 0 14 36 1 0 15 37 1 0 18 38 1 0 19 39 1 0 20 40 1 0 21 41 1 0 22 42 1 0 M END