HMDB0001274 RDKit 3D dTDP 41 42 0 0 0 0 0 0 0 0999 V2000 -6.4771 -0.2621 0.7394 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1825 0.4134 0.4284 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9680 -0.2357 0.5574 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7956 0.3636 0.2798 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5916 -0.3923 0.4446 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4853 -1.4602 -0.6251 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0202 -1.4598 -0.8966 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5424 -2.7328 -0.8965 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5344 -0.6477 0.2506 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9025 -0.0655 -0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7902 -1.1413 -0.0965 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3679 -0.6654 -0.3854 P 0 0 0 0 0 5 0 0 0 0 0 0 4.6806 -0.5610 -1.8644 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4065 -1.8284 0.2962 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6596 0.7980 0.4079 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0230 1.5736 -0.2620 P 0 0 0 0 0 5 0 0 0 0 0 0 5.4887 2.6401 -1.2199 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8309 2.3251 1.0264 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0223 0.5059 -1.0685 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4393 0.3593 0.3556 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8392 1.6356 -0.1345 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7464 2.2330 -0.4059 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9758 2.3337 -0.2849 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1336 1.7286 -0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2565 2.3176 -0.1220 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2850 0.3202 0.2961 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4351 -1.2529 0.2006 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6186 -0.4056 1.8310 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9860 -1.2708 0.8982 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6031 -0.8439 1.4695 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0664 -1.2161 -1.5336 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8117 -2.4230 -0.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1466 -0.9457 -1.8710 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2837 -2.7365 -1.5803 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4817 -1.2298 1.1725 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9212 0.5950 -0.8738 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2213 0.5268 0.8701 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9487 -2.7148 0.3076 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5321 2.9331 0.6688 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9056 -0.4344 -0.8334 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0134 3.3233 -0.6070 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 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 12 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 16 19 1 0 9 20 1 0 4 21 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 2 0 24 2 1 0 20 5 1 0 1 26 1 0 1 27 1 0 1 28 1 0 3 29 1 0 5 30 1 1 6 31 1 0 6 32 1 0 7 33 1 6 8 34 1 0 9 35 1 1 10 36 1 0 10 37 1 0 14 38 1 0 18 39 1 0 19 40 1 0 23 41 1 0 M END