HMDB0011762 RDKit 3D Cer(d18:0/18:1(11Z)) 111110 0 0 0 0 0 0 0 0999 V2000 12.8539 2.3370 -0.9604 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0152 2.9285 0.4122 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7303 1.9019 1.5005 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2895 1.4497 1.2899 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8766 0.4301 2.3009 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6042 -0.8275 2.3560 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6409 -1.8751 1.3993 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0106 -2.1048 0.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9760 -1.2926 -0.3035 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7479 -2.2470 -0.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5718 -1.5874 -1.0622 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1292 -0.4007 -0.2817 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9075 0.2686 -0.8955 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7346 -0.6826 -0.9504 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3408 -1.1662 0.4291 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9324 -0.0654 1.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7659 0.7441 0.9057 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5012 0.0080 0.7539 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4834 -1.2181 1.0216 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2952 0.6178 0.3185 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9116 -0.2399 0.2086 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7900 0.2717 1.3603 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1245 1.5941 1.2143 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6137 0.0230 -1.0759 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0801 1.3452 -1.1586 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5156 -0.9992 -1.6178 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7036 -1.4319 -0.8644 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7461 -0.4020 -0.5799 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3292 0.1824 -1.8510 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3742 1.1862 -1.4749 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4999 0.5731 -0.6561 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1879 -0.5244 -1.4093 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2794 -1.1572 -0.6124 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3341 -0.1404 -0.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9626 0.4923 -1.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0320 1.4622 -1.1598 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3162 0.9967 -0.6450 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3626 0.2343 0.6263 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.8563 0.0067 0.9853 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.8817 -0.7669 2.2741 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8723 1.2291 -0.8798 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8602 2.6042 -1.3858 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6407 2.7019 -1.6258 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0222 3.3711 0.5416 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2901 3.7655 0.5079 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8053 2.4364 2.4682 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4513 1.0876 1.5004 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6734 2.3742 1.5052 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1337 1.2323 0.2396 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7610 0.3830 2.3240 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0793 0.9687 3.3134 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3190 -1.2943 3.3892 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7044 -0.5245 2.6444 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4341 -2.6928 1.7052 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2831 -3.0444 -0.2372 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6051 -0.4317 0.2181 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2391 -0.9687 -1.3507 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4563 -2.5322 0.6178 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0543 -3.1743 -0.9233 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7527 -2.3059 -1.2785 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9289 -1.2695 -2.0884 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9322 0.3894 -0.3644 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0015 -0.6113 0.7926 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1628 0.5410 -1.9176 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6302 1.1074 -0.2304 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8845 -1.5377 -1.6106 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8763 -0.1001 -1.3412 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5400 -1.8882 0.3127 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1860 -1.7076 0.9161 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7258 -0.5122 2.3453 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7684 0.6630 1.5468 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0617 1.2715 -0.0277 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6284 1.5598 1.6635 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2690 1.6285 0.0873 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6533 -1.2603 0.4421 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6852 -0.3479 1.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2547 0.0749 2.3279 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3570 2.2016 1.1770 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7353 0.0585 -1.8468 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0879 1.6684 -2.0952 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9026 -0.5923 -2.6129 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9713 -1.9258 -1.9429 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2359 -2.1864 -1.5481 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5019 -2.0643 0.0372 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5950 -0.9525 -0.0788 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4695 0.4166 0.0761 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6656 -0.6399 -2.4823 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5565 0.7289 -2.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8999 1.9486 -0.8291 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8136 1.7169 -2.3292 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2122 1.4355 -0.4899 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1861 0.2421 0.3397 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6059 -0.1894 -2.3854 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3942 -1.2913 -1.6579 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8099 -1.5521 0.3357 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7447 -1.9937 -1.1797 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0129 -0.6015 0.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8113 0.6629 0.4029 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1130 0.9948 -1.9801 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3179 -0.3626 -2.0722 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2398 2.0212 -2.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6165 2.3336 -0.5271 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0329 1.8741 -0.4991 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8117 0.3978 -1.4832 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8475 0.7225 1.4226 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0476 -0.8281 0.4154 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.3924 0.9499 1.0707 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.2983 -0.5808 0.1615 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.8826 -0.7039 2.7734 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0839 -0.3578 2.9262 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.6932 -1.8402 2.0488 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 2 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 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 21 24 1 0 24 25 1 0 24 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 1 41 1 0 1 42 1 0 1 43 1 0 2 44 1 0 2 45 1 0 3 46 1 0 3 47 1 0 4 48 1 0 4 49 1 0 5 50 1 0 5 51 1 0 6 52 1 0 6 53 1 0 7 54 1 0 8 55 1 0 9 56 1 0 9 57 1 0 10 58 1 0 10 59 1 0 11 60 1 0 11 61 1 0 12 62 1 0 12 63 1 0 13 64 1 0 13 65 1 0 14 66 1 0 14 67 1 0 15 68 1 0 15 69 1 0 16 70 1 0 16 71 1 0 17 72 1 0 17 73 1 0 20 74 1 0 21 75 1 1 22 76 1 0 22 77 1 0 23 78 1 0 24 79 1 6 25 80 1 0 26 81 1 0 26 82 1 0 27 83 1 0 27 84 1 0 28 85 1 0 28 86 1 0 29 87 1 0 29 88 1 0 30 89 1 0 30 90 1 0 31 91 1 0 31 92 1 0 32 93 1 0 32 94 1 0 33 95 1 0 33 96 1 0 34 97 1 0 34 98 1 0 35 99 1 0 35100 1 0 36101 1 0 36102 1 0 37103 1 0 37104 1 0 38105 1 0 38106 1 0 39107 1 0 39108 1 0 40109 1 0 40110 1 0 40111 1 0 M END