HMDB0260625 RDKit 3D PE(18:1(12Z)-2OH(9,10)/14:0) 121120 0 0 0 0 0 0 0 0999 V2000 12.7223 4.0198 -1.7826 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0905 4.8661 -0.6899 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5952 4.4967 0.6493 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4375 3.1025 1.0434 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1210 2.4762 1.1774 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2514 2.3561 0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8895 1.1881 -0.4758 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3254 -0.0914 0.0879 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1944 -0.9601 0.5904 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5125 -0.2802 1.5821 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3091 -1.4952 -0.5096 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6232 -0.4346 -1.0883 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4243 -2.5492 0.0754 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4701 -3.1865 -0.8745 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4743 -2.2336 -1.4952 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6551 -1.6107 -0.4067 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6145 -0.6452 -0.8599 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5965 -1.2631 -1.7839 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8695 -2.4143 -1.1681 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1225 -2.0171 0.0485 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6943 -2.9066 0.8214 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9036 -0.7048 0.3230 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2299 -0.1470 1.3843 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2242 -0.3211 1.5327 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7410 -1.7208 1.7261 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1247 -1.6495 2.0995 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6259 -3.2668 2.2787 P 0 0 0 0 0 5 0 0 0 0 0 0 -3.7827 -3.6089 3.7416 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1498 -3.4314 1.5328 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5050 -4.3048 1.5732 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9016 -5.6177 1.6826 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8977 -6.5612 1.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6224 -6.4032 1.7129 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0058 0.2104 0.4527 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9189 1.2092 0.7295 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0104 1.6029 1.9178 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7283 1.7448 -0.3946 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9402 0.8081 -0.5398 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6874 0.8437 0.7525 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8765 -0.0690 0.7007 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8225 0.3602 -0.3719 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9975 -0.6193 -0.3498 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9883 -0.2478 -1.3954 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5811 1.1330 -1.2123 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3026 1.2808 0.0843 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8620 2.6773 0.1891 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8216 2.9944 -0.9091 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3283 4.4198 -0.6986 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.3091 4.7467 -1.8178 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6015 3.4866 -1.3712 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0862 4.6416 -2.6250 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9595 3.3158 -2.2149 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5308 5.9331 -0.8733 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0214 5.0099 -0.8152 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7038 4.7470 0.6758 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1043 5.1876 1.4162 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0344 2.9636 2.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0699 2.4841 0.3199 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2187 1.5538 1.8024 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5281 3.1485 1.9429 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8328 3.2559 -0.4809 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2244 1.2009 -1.3658 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1596 -0.0284 0.7973 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7929 -0.6772 -0.7887 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7073 -1.8184 1.1304 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6657 0.7054 1.4771 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0052 -1.9115 -1.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2894 0.1662 -0.3706 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0885 -3.3562 0.4555 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9326 -2.1205 0.9727 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8782 -3.9312 -0.3097 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0405 -3.7352 -1.6468 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8931 -1.5215 -2.2007 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7709 -2.8847 -2.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1953 -2.4014 0.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3386 -1.0621 0.2777 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1278 -0.1990 0.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0891 0.1818 -1.4302 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8326 -0.4607 -1.9665 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0234 -1.4878 -2.7723 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1792 -2.8181 -1.9528 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5861 -3.2219 -0.8385 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4102 0.9848 1.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7483 -0.3740 2.3720 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5099 0.2226 2.4873 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8056 -2.2325 0.7361 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2835 -2.2897 2.5283 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0487 -4.1044 0.7986 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9198 -5.7817 1.2659 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9319 -5.8789 2.7638 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8383 -6.3333 -0.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2608 -7.5901 1.2161 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4421 -5.4198 2.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1693 -6.7997 1.1559 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1439 1.7807 -1.3181 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0720 2.7769 -0.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5065 1.0469 -1.4367 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4899 -0.2102 -0.7221 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0429 1.9050 0.9159 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0429 0.6045 1.6274 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5335 -1.1131 0.5286 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3335 -0.0484 1.7151 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2482 1.3644 -0.1953 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3301 0.3639 -1.3426 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4085 -0.6999 0.6635 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5792 -1.6108 -0.6193 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4593 -0.2440 -2.3791 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7715 -1.0259 -1.4823 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8426 1.9252 -1.3295 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3353 1.2336 -2.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1521 0.5742 0.1845 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5691 1.1647 0.9176 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0088 3.3743 0.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3997 2.8383 1.1497 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2656 3.0189 -1.8834 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6781 2.3070 -0.9491 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8756 4.5200 0.2546 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4653 5.0817 -0.8017 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.3513 4.6321 -1.4978 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1521 5.8008 -2.1096 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1124 4.1147 -2.7215 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 2 0 7 8 1 0 8 9 1 0 9 10 1 0 9 11 1 0 11 12 1 0 11 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 19 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 27 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 24 34 1 0 34 35 1 0 35 36 2 0 35 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 1 50 1 0 1 51 1 0 1 52 1 0 2 53 1 0 2 54 1 0 3 55 1 0 3 56 1 0 4 57 1 0 4 58 1 0 5 59 1 0 5 60 1 0 6 61 1 0 7 62 1 0 8 63 1 0 8 64 1 0 9 65 1 1 10 66 1 0 11 67 1 6 12 68 1 0 13 69 1 0 13 70 1 0 14 71 1 0 14 72 1 0 15 73 1 0 15 74 1 0 16 75 1 0 16 76 1 0 17 77 1 0 17 78 1 0 18 79 1 0 18 80 1 0 19 81 1 0 19 82 1 0 23 83 1 0 23 84 1 0 24 85 1 1 25 86 1 0 25 87 1 0 29 88 1 0 31 89 1 0 31 90 1 0 32 91 1 0 32 92 1 0 33 93 1 0 33 94 1 0 37 95 1 0 37 96 1 0 38 97 1 0 38 98 1 0 39 99 1 0 39100 1 0 40101 1 0 40102 1 0 41103 1 0 41104 1 0 42105 1 0 42106 1 0 43107 1 0 43108 1 0 44109 1 0 44110 1 0 45111 1 0 45112 1 0 46113 1 0 46114 1 0 47115 1 0 47116 1 0 48117 1 0 48118 1 0 49119 1 0 49120 1 0 49121 1 0 M END