HMDB0295061 RDKit 3D DG(14:0/20:4(5Z,8Z,11Z,13E)-OH(15S)/0:0) 107106 0 0 0 0 0 0 0 0999 V2000 11.7807 -0.8348 -2.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1439 -2.1819 -1.5382 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9299 -2.4189 -0.1086 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6179 -1.6881 0.9357 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5563 -0.2628 1.2097 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2924 0.4028 1.5887 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1631 0.4106 0.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9583 1.1491 1.1883 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8597 1.1683 0.1721 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3717 -0.1701 -0.2673 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2425 -0.0416 -1.2827 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0700 0.7021 -0.6971 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4875 -0.0173 0.5011 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3676 0.7649 1.0638 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5209 1.4422 2.1368 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1140 0.8141 0.4784 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1018 1.5895 1.0924 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1556 1.5669 0.2835 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2499 2.3870 0.9887 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5587 1.7976 2.2089 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6787 0.2864 0.1108 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9730 -0.1763 -1.1955 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7226 0.6291 -2.1176 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5328 -1.5158 -1.3903 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1903 -1.7341 -2.6870 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4198 -0.9197 -2.9025 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2830 0.5188 -2.9482 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8091 1.3900 -2.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6555 1.0106 -0.9902 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9908 1.6354 -1.1027 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5018 2.4661 -0.2162 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8356 2.8875 0.9890 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3773 2.5552 2.2977 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3959 1.8534 2.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2704 1.1973 1.7232 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2964 0.5132 2.2489 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2465 -0.1958 1.3123 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.5194 -0.4345 0.1132 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.5223 -1.5328 1.9339 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4804 -2.3783 1.1624 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9939 -2.6696 -0.2253 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0496 -3.5736 -0.8864 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3366 -2.7750 -0.8858 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6648 -0.6721 -1.9573 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9361 -0.7627 -3.1693 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3687 -0.0253 -1.6092 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4639 -2.9066 -2.1112 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1638 -2.5059 -1.8983 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8237 -2.5744 0.0798 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2783 -3.5372 0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7375 -2.0380 0.9317 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3188 -2.2107 1.9380 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2843 -0.1174 2.1253 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0750 0.4108 0.4773 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9440 -0.0092 2.5776 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5274 1.4865 1.8598 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8295 -0.5664 0.2823 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4630 1.0372 -0.2769 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6859 0.6132 2.1242 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2429 2.1800 1.4830 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3038 1.6720 -0.7413 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0407 1.8539 0.4778 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1646 -0.7416 -0.8047 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0484 -0.7810 0.5832 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8875 -1.0689 -1.4991 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5347 0.4306 -2.2168 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2596 1.7710 -0.5030 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2640 0.6696 -1.4858 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0820 -1.0069 0.2099 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2408 -0.2174 1.2988 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8666 1.1877 2.1182 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4361 2.6526 1.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0161 2.1009 -0.6905 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8875 3.4380 1.1602 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1477 2.4984 0.3564 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4538 0.8164 2.1247 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6598 -2.2340 -1.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2861 -1.7582 -0.5823 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4279 -1.4851 -3.4995 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3760 -2.8271 -2.8630 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8101 -1.2836 -3.9321 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2140 -1.3253 -2.2321 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6928 0.9560 -3.7863 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6137 2.4541 -2.2955 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1506 1.2933 -0.0725 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7821 -0.1078 -0.9773 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5840 1.3858 -1.9820 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4989 2.8881 -0.4659 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7315 2.6328 1.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7544 4.0573 0.9500 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7981 2.9902 3.1618 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6122 1.7463 3.7294 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2197 1.1540 0.6659 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4770 0.4441 3.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1349 0.4041 1.1021 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7453 -1.0265 0.3058 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5331 -2.0663 1.9835 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8779 -1.3635 2.9908 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4611 -1.8246 1.1303 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6367 -3.3208 1.7453 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0454 -1.7117 -0.8238 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9983 -3.0998 -0.2772 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7461 -3.7532 -1.9206 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1475 -4.4945 -0.3148 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1117 -1.7033 -0.8303 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9203 -3.0429 0.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9162 -2.9538 -1.8236 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 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 18 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 1 0 33 34 2 0 34 35 1 0 35 36 2 0 36 37 1 0 37 38 1 0 37 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 1 44 1 0 1 45 1 0 1 46 1 0 2 47 1 0 2 48 1 0 3 49 1 0 3 50 1 0 4 51 1 0 4 52 1 0 5 53 1 0 5 54 1 0 6 55 1 0 6 56 1 0 7 57 1 0 7 58 1 0 8 59 1 0 8 60 1 0 9 61 1 0 9 62 1 0 10 63 1 0 10 64 1 0 11 65 1 0 11 66 1 0 12 67 1 0 12 68 1 0 13 69 1 0 13 70 1 0 17 71 1 0 17 72 1 0 18 73 1 6 19 74 1 0 19 75 1 0 20 76 1 0 24 77 1 0 24 78 1 0 25 79 1 0 25 80 1 0 26 81 1 0 26 82 1 0 27 83 1 0 28 84 1 0 29 85 1 0 29 86 1 0 30 87 1 0 31 88 1 0 32 89 1 0 32 90 1 0 33 91 1 0 34 92 1 0 35 93 1 0 36 94 1 0 37 95 1 6 38 96 1 0 39 97 1 0 39 98 1 0 40 99 1 0 40100 1 0 41101 1 0 41102 1 0 42103 1 0 42104 1 0 43105 1 0 43106 1 0 43107 1 0 M END