HMDB0298671 RDKit 3D DG(i-13:0/0:0/22:6(5Z,7Z,10Z,13Z,16Z,19Z)-OH(4)) 106105 0 0 0 0 0 0 0 0999 V2000 12.7113 5.5689 1.5753 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2909 4.7216 0.3655 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0570 3.4770 0.3994 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5432 2.2731 0.4784 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0865 2.0580 0.5422 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6499 1.2169 -0.6129 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0595 0.0739 -0.4083 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7654 -0.5006 0.9100 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2736 -0.6460 0.9887 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6462 -1.7822 1.1946 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3140 -3.0391 1.3757 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1560 -4.1395 0.4493 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5238 -4.2155 -0.6634 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7415 -3.1822 -1.3781 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3606 -3.7082 -1.5024 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2732 -3.0869 -1.1143 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2754 -1.7727 -0.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1831 -1.1663 -0.1126 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8243 -1.7785 -0.2455 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8733 -0.8018 -0.4513 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5374 -2.7387 0.8463 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2101 -3.3599 0.7768 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8954 -2.4000 0.9806 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1103 -2.7878 0.8325 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7005 -1.1138 1.3263 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5998 -0.0988 1.5712 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5430 0.2663 0.4780 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4146 -0.7035 0.0715 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9198 0.9364 -0.7097 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8079 1.6541 -1.4876 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8690 1.1893 -2.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1589 -0.0302 -2.1640 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7713 2.0939 -2.9863 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0586 1.3695 -3.3147 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7748 1.0736 -2.0182 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0707 0.3551 -2.1688 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6722 0.1119 -0.8047 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9275 1.3995 -0.0771 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5256 1.1836 1.2867 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8344 0.4712 1.2962 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8339 1.2677 0.4896 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1928 0.6082 0.4762 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1311 -0.7623 -0.1119 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8638 0.6627 1.8221 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2118 6.5667 1.5253 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7956 5.7406 1.5829 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3840 5.0986 2.5098 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2215 4.6838 0.3909 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6750 5.3109 -0.5314 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1680 3.6031 0.3523 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2462 1.4055 0.4963 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8728 1.6161 1.5150 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5469 3.0338 0.4837 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8401 1.5867 -1.6479 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7655 -0.4903 -1.3101 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1566 0.0416 1.7631 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2787 -1.5011 0.9123 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6423 0.2416 0.8691 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5308 -1.7796 1.2842 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4163 -2.9707 1.6298 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9354 -3.4575 2.4150 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6969 -5.1148 0.7769 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5527 -5.2179 -1.2043 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1062 -3.1285 -2.4648 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8276 -2.1747 -0.9968 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2999 -4.7131 -1.9682 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3380 -3.6445 -1.2771 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2470 -1.2645 -0.4259 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2709 -0.1851 0.3294 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8662 -2.3348 -1.2414 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2130 0.1049 -0.2261 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5695 -2.1269 1.8132 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3718 -3.4729 1.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0748 -4.2219 1.4804 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0267 -3.8014 -0.2584 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0585 0.8201 1.9289 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1739 -0.4075 2.5068 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2332 1.0624 0.9668 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2627 -0.7295 0.5794 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4476 0.1292 -1.3778 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0470 1.5351 -0.3703 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2064 2.2839 -3.9257 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9369 3.0091 -2.4081 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6744 1.8976 -4.0415 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8035 0.3749 -3.7731 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0362 2.1058 -1.6119 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1490 0.5303 -1.3088 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0014 -0.5891 -2.7358 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8315 0.9717 -2.7297 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6235 -0.4488 -0.8580 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9180 -0.5093 -0.2440 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9636 1.9590 0.1212 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5308 2.0630 -0.7231 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7526 0.6707 1.9117 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6820 2.1711 1.8044 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7015 -0.5494 0.8687 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1525 0.3879 2.3659 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4616 1.2926 -0.5546 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8933 2.2836 0.9125 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8346 1.2278 -0.2106 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3048 -0.8039 -0.8560 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1042 -1.0504 -0.5847 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8416 -1.5065 0.6829 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4039 0.0294 2.5911 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8618 1.7478 2.1169 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.9366 0.3901 1.6740 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 27 29 1 0 29 30 1 0 30 31 1 0 31 32 2 0 31 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 40 41 1 0 41 42 1 0 42 43 1 0 42 44 1 0 1 45 1 0 1 46 1 0 1 47 1 0 2 48 1 0 2 49 1 0 3 50 1 0 4 51 1 0 5 52 1 0 5 53 1 0 6 54 1 0 7 55 1 0 8 56 1 0 8 57 1 0 9 58 1 0 10 59 1 0 11 60 1 0 11 61 1 0 12 62 1 0 13 63 1 0 14 64 1 0 14 65 1 0 15 66 1 0 16 67 1 0 17 68 1 0 18 69 1 0 19 70 1 0 20 71 1 0 21 72 1 0 21 73 1 0 22 74 1 0 22 75 1 0 26 76 1 0 26 77 1 0 27 78 1 1 28 79 1 0 29 80 1 0 29 81 1 0 33 82 1 0 33 83 1 0 34 84 1 0 34 85 1 0 35 86 1 0 35 87 1 0 36 88 1 0 36 89 1 0 37 90 1 0 37 91 1 0 38 92 1 0 38 93 1 0 39 94 1 0 39 95 1 0 40 96 1 0 40 97 1 0 41 98 1 0 41 99 1 0 42100 1 0 43101 1 0 43102 1 0 43103 1 0 44104 1 0 44105 1 0 44106 1 0 M END