HMDB0014950 RDKit 3D Phenylbutazone 43 45 0 0 0 0 0 0 0 0999 V2000 5.6205 0.1430 -0.4680 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8570 -1.0936 -0.8359 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3525 -0.8629 -0.7846 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9651 -0.5312 0.6118 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5210 -0.2537 0.8240 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9987 0.9189 0.0786 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6934 1.8132 -0.4065 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4363 0.7177 0.0878 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3737 1.7691 0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9966 3.0403 -0.4145 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9010 4.1010 -0.4512 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1963 3.8895 -0.0402 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5893 2.6405 0.4019 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6756 1.5892 0.4333 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6730 -0.6529 0.1925 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9002 -1.3886 0.2082 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6731 -1.4839 -0.9534 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8376 -2.2037 -0.9487 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2872 -2.8513 0.1854 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5348 -2.7644 1.3406 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3793 -2.0465 1.3228 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6301 -1.2966 0.2556 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7947 -2.4639 -0.1162 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6690 0.0607 -0.8225 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6201 0.2619 0.6220 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1070 0.9931 -1.0073 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0261 -1.8860 -0.0345 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1593 -1.5772 -1.7633 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1543 -0.0122 -1.4416 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9244 -1.8299 -1.1416 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3198 -1.3318 1.2876 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5388 0.3951 0.9150 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2813 -0.1250 1.8836 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0206 3.2533 -0.7417 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6011 5.0941 -0.7994 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9251 4.6856 -0.0428 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6209 2.5098 0.7195 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0710 0.6674 0.7979 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3160 -0.9738 -1.8335 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4634 -2.2999 -1.8463 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1927 -3.4213 0.2166 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8149 -3.2340 2.2534 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7532 -1.9592 2.2253 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 2 0 6 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 8 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 15 22 1 0 22 23 2 0 22 5 1 0 14 9 1 0 21 16 1 0 1 24 1 0 1 25 1 0 1 26 1 0 2 27 1 0 2 28 1 0 3 29 1 0 3 30 1 0 4 31 1 0 4 32 1 0 5 33 1 0 10 34 1 0 11 35 1 0 12 36 1 0 13 37 1 0 14 38 1 0 17 39 1 0 18 40 1 0 19 41 1 0 20 42 1 0 21 43 1 0 M END