HMDB0014446 RDKit 3D Flucloxacillin 47 50 0 0 0 0 0 0 0 0999 V2000 4.2771 -3.4627 1.0682 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0716 -3.4316 0.1964 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 -4.4516 -0.3660 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4717 -4.1315 -1.0650 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3013 -2.7783 -0.9927 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2777 -2.0965 -1.7318 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6323 -1.4400 -2.9059 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9561 -1.4512 -3.2964 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3202 -0.8011 -3.6613 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6581 -0.7764 -3.3016 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9690 -1.4378 -2.1359 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0600 -2.0802 -1.3635 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5759 -2.9127 0.1144 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3220 -2.3389 -0.1869 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6408 -0.9431 0.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8432 -0.6222 0.2597 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6036 -0.0147 0.4094 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7120 1.3401 0.7774 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3389 1.6545 2.1759 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0424 1.5487 3.2691 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0384 2.0795 1.8857 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3460 2.4601 1.9281 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4488 3.9010 1.6045 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4342 4.6042 1.6077 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6717 4.4979 1.2976 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0918 1.5299 1.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4046 1.9780 0.5401 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2470 0.1944 1.7568 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8728 1.3495 -0.3286 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5101 2.2081 0.4848 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1898 -3.6161 0.4193 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3651 -2.5868 1.7327 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2383 -4.3564 1.7221 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0095 -0.2979 -4.5697 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4221 -0.2779 -3.8942 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0424 -1.4261 -1.8285 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6138 -0.4052 0.2918 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6673 1.8858 0.4992 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7422 2.3525 2.9656 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7093 5.3907 0.8142 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2744 2.6452 -0.3309 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9778 2.5814 1.3079 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0325 1.1241 0.1929 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3226 -0.3936 1.7210 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0246 -0.3690 1.1954 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6553 0.3449 2.7844 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6999 3.2290 0.1529 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 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 5 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 22 26 1 0 26 27 1 0 26 28 1 0 26 29 1 0 29 30 1 0 14 2 2 0 30 18 1 0 12 6 1 0 30 21 1 0 1 31 1 0 1 32 1 0 1 33 1 0 9 34 1 0 10 35 1 0 11 36 1 0 17 37 1 0 18 38 1 6 22 39 1 1 25 40 1 0 27 41 1 0 27 42 1 0 27 43 1 0 28 44 1 0 28 45 1 0 28 46 1 0 30 47 1 6 M END