HMDB0015697 RDKit 3D Bupranolol 40 40 0 0 0 0 0 0 0 0999 V2000 5.0325 1.9428 -0.2598 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6887 0.5338 0.0679 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6090 -0.3783 0.5295 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2519 -1.6860 0.8254 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9856 -2.1247 0.6748 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4867 -3.7819 1.0396 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0102 -1.2137 0.2018 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7658 -1.6609 0.0562 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5210 -1.3235 -0.2994 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2468 -0.3049 0.4669 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2569 0.9529 0.5482 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6669 -0.3043 -0.1257 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5578 0.4826 0.7012 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8867 0.4750 0.1371 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8444 1.2950 0.9571 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4314 -0.9471 0.1113 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7943 0.9573 -1.2869 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3759 0.0838 -0.0901 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0178 2.1393 -1.3445 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3333 2.5947 0.3044 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0731 2.1288 0.1068 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6295 -0.0325 0.6534 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0032 -2.3748 1.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5686 -0.9067 -1.3683 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1854 -2.1939 -0.4449 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3910 -0.6612 1.5355 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1085 1.3770 1.4286 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0668 -1.3220 -0.1783 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6578 0.1147 -1.1514 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2398 1.4689 0.8093 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4560 1.3242 1.9941 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8467 0.8051 1.0174 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0029 2.2950 0.5259 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5405 -0.9143 0.1067 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0852 -1.4464 1.0395 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1159 -1.4602 -0.8102 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7869 1.3378 -1.6375 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0464 1.7662 -1.4237 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5340 0.1339 -1.9839 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6655 0.8282 -0.4751 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 16 1 0 14 17 1 0 7 18 2 0 18 2 1 0 1 19 1 0 1 20 1 0 1 21 1 0 3 22 1 0 4 23 1 0 9 24 1 0 9 25 1 0 10 26 1 0 11 27 1 0 12 28 1 0 12 29 1 0 13 30 1 0 15 31 1 0 15 32 1 0 15 33 1 0 16 34 1 0 16 35 1 0 16 36 1 0 17 37 1 0 17 38 1 0 17 39 1 0 18 40 1 0 M END