HMDB0062342 RDKit 3D N-Stearoyl phenylalanine 76 76 0 0 0 0 0 0 0 0999 V2000 10.4671 0.5883 2.1154 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3263 1.0849 0.6884 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9152 1.5022 0.4092 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9370 0.3834 0.5964 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2367 -0.7607 -0.3154 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2785 -1.9182 -0.1832 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8729 -1.5012 -0.4957 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9658 -2.7098 -0.3609 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5244 -2.3334 -0.6776 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9721 -1.2897 0.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5538 -0.9324 -0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6380 -2.1151 -0.0827 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7526 -1.7268 -0.4853 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3500 -0.6958 0.4207 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7371 -0.3051 -0.0391 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6619 -1.4887 -0.0677 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0240 -1.0746 -0.5574 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6726 -0.0436 0.3322 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2035 -0.5267 1.5068 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6859 1.1117 -0.0230 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0478 2.4133 0.2265 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.9713 2.8658 -0.9426 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1649 1.9663 -0.9637 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0953 0.8138 -1.7238 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1829 -0.0356 -1.7631 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3197 0.2768 -1.0456 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4068 1.4330 -0.2751 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3162 2.2807 -0.2385 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7750 2.6089 1.4888 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0781 1.7164 2.2619 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1480 3.9232 1.8296 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8601 -0.3339 2.2551 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0985 1.3806 2.7848 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5142 0.3209 2.3206 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6573 0.3376 -0.0393 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0025 1.9744 0.6079 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6365 2.3864 1.0417 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8771 1.8933 -0.6383 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9136 0.7920 0.3681 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8827 0.0686 1.6595 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1641 -0.3943 -1.3685 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2845 -1.1062 -0.1956 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2963 -2.2195 0.8952 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6053 -2.7616 -0.8013 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8401 -1.1927 -1.5592 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5597 -0.6849 0.1792 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2771 -3.4490 -1.1172 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0149 -3.1619 0.6356 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3908 -2.0520 -1.7217 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9526 -3.2895 -0.5170 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5585 -0.3481 0.1702 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9932 -1.5843 1.2994 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1884 -0.0703 0.4507 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6119 -0.5466 -1.1934 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6141 -2.4555 0.9850 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9932 -2.9251 -0.7586 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3548 -2.6740 -0.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7676 -1.3276 -1.5230 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4303 -1.1044 1.4631 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7709 0.2243 0.5037 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1378 0.5268 0.5423 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6314 0.0654 -1.0903 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3071 -2.2697 -0.7552 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8009 -1.8779 0.9820 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9075 -0.6810 -1.5854 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6570 -1.9817 -0.6267 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1067 -0.9828 1.4664 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1946 3.1616 0.1693 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2971 3.9030 -0.7941 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3652 2.7358 -1.8505 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1940 0.5691 -2.2913 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1075 -0.9449 -2.3701 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1572 -0.3975 -1.0877 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2965 1.6747 0.2854 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3427 3.2007 0.3517 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0549 4.6954 1.1858 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 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 20 2 3 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 21 29 1 0 29 30 2 0 29 31 1 0 28 23 1 0 1 32 1 0 1 33 1 0 1 34 1 0 2 35 1 0 2 36 1 0 3 37 1 0 3 38 1 0 4 39 1 0 4 40 1 0 5 41 1 0 5 42 1 0 6 43 1 0 6 44 1 0 7 45 1 0 7 46 1 0 8 47 1 0 8 48 1 0 9 49 1 0 9 50 1 0 10 51 1 0 10 52 1 0 11 53 1 0 11 54 1 0 12 55 1 0 12 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 15 61 1 0 15 62 1 0 16 63 1 0 16 64 1 0 17 65 1 0 17 66 1 0 19 67 1 0 21 68 1 1 22 69 1 0 22 70 1 0 24 71 1 0 25 72 1 0 26 73 1 0 27 74 1 0 28 75 1 0 31 76 1 0 M END