HMDB0007241 RDKit 3D DG(18:2(9Z,12Z)/14:1(9Z)/0:0) 102101 0 0 0 0 0 0 0 0999 V2000 -13.4537 -2.3376 -0.4449 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2210 -2.4967 -1.3125 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4130 -1.2033 -1.3364 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9746 -0.8563 0.1016 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2242 0.3923 0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9879 0.5317 0.3732 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1616 -0.5393 0.9117 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6594 -0.2145 2.3274 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7914 -1.3490 2.8273 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2639 -1.1169 4.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4666 0.0744 4.4712 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1953 0.3633 3.8184 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1078 0.5207 2.3562 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6596 0.8850 2.0517 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8236 1.0915 2.9651 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2310 0.9980 0.7503 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8510 1.3611 0.4462 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2554 0.1270 -0.1453 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4575 -0.9156 0.8275 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8390 2.6018 -0.3492 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3777 3.0450 -0.7764 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2420 2.5575 -1.7197 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9163 1.5309 -2.3523 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5584 3.2500 -1.9889 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3142 2.5057 -3.0742 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6202 3.1729 -3.3898 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5790 3.2952 -2.2811 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0933 2.1627 -1.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8953 1.0756 -2.1899 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1905 0.2625 -3.1713 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8149 -0.8197 -3.9198 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9744 -1.3582 -3.9857 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1821 -1.0122 -3.2346 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6787 -2.2166 -2.4679 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8308 -2.1990 -1.1871 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5988 -1.1346 -0.2179 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5527 -1.5382 0.8044 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3360 -0.4036 1.7923 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2855 -0.8841 2.7932 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8545 -2.1326 3.4832 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2912 -2.8657 -0.9242 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2673 -2.6492 0.6060 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7645 -1.2603 -0.3838 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4796 -2.7544 -2.3477 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5674 -3.2948 -0.9085 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9741 -0.3871 -1.8076 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5193 -1.3964 -1.9630 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9131 -0.6163 0.7001 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4797 -1.7326 0.4858 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7372 1.2923 -0.3793 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5087 1.5390 0.2661 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6108 -1.5332 0.8778 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2116 -0.6370 0.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5686 -0.1502 2.9583 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1588 0.7542 2.3593 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1341 -1.6817 2.0495 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5238 -2.2333 2.9534 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1870 -1.0631 4.8615 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7947 -2.0762 4.5347 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2386 0.0489 5.5978 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1316 0.9852 4.4181 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3678 -0.3596 4.1213 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7991 1.3377 4.2620 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3818 -0.3222 1.7304 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6764 1.4454 2.0461 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3202 1.5439 1.4169 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7733 -0.1791 -1.0341 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8630 0.1782 -0.2062 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7725 -1.7374 0.3711 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2464 3.4165 0.3478 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5999 2.5258 -1.1896 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3586 4.2751 -2.3591 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1950 3.2728 -1.0861 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7105 2.5011 -4.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5065 1.4566 -2.7854 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0639 2.9571 -4.3513 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2704 4.2900 -3.5669 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4820 3.8714 -2.6770 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1749 4.0398 -1.5117 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2784 1.6729 -0.8848 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7631 2.5897 -0.7073 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2892 0.4217 -1.3407 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8078 1.5435 -2.6499 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7306 0.9484 -3.9474 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2125 -0.1625 -2.6877 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0794 -1.3539 -4.6647 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1414 -2.2282 -4.7131 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0204 -0.2402 -2.5149 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0154 -0.7386 -3.9631 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8914 -3.0795 -3.0737 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2021 -3.1677 -0.7504 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3857 -0.1643 -0.6168 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5532 -0.9917 0.4088 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5749 -1.7465 0.3382 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9679 -2.3992 1.3667 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2503 -0.1482 2.3471 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9484 0.5065 1.3116 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0218 -0.1080 3.5328 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3779 -1.2352 2.2507 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9575 -2.0257 3.5879 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3776 -2.1839 4.4716 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6693 -3.0466 2.8988 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 2 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 17 20 1 0 20 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 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 1 0 34 35 2 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 6 51 1 0 7 52 1 0 7 53 1 0 8 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 17 66 1 1 18 67 1 0 18 68 1 0 19 69 1 0 20 70 1 0 20 71 1 0 24 72 1 0 24 73 1 0 25 74 1 0 25 75 1 0 26 76 1 0 26 77 1 0 27 78 1 0 27 79 1 0 28 80 1 0 28 81 1 0 29 82 1 0 29 83 1 0 30 84 1 0 30 85 1 0 31 86 1 0 32 87 1 0 33 88 1 0 33 89 1 0 34 90 1 0 35 91 1 0 36 92 1 0 36 93 1 0 37 94 1 0 37 95 1 0 38 96 1 0 38 97 1 0 39 98 1 0 39 99 1 0 40100 1 0 40101 1 0 40102 1 0 M END