HMDB0290425 RDKit 3D SM(d17:2(4E,8Z)/18:2(10E,12Z)+=O(9)) 123122 0 0 0 0 0 0 0 0999 V2000 0.1252 1.2852 4.6337 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1276 0.5174 5.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8123 -0.9164 5.3516 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0979 -1.6075 5.7448 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7762 -3.0884 6.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7813 -2.9778 7.1999 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4088 -3.4753 7.0879 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8887 -4.1780 5.9216 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1257 -4.6504 5.8472 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7339 -5.3657 4.7595 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9812 -5.6762 4.9651 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1622 -5.7836 3.4888 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9837 -4.6580 2.5091 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2334 -3.8958 2.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0465 -2.7906 1.1831 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7516 -3.3555 -0.1457 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6284 -2.4907 -1.3329 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5747 -1.4941 -1.3487 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5325 -0.3718 -0.4475 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4119 -0.0625 0.3615 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3694 0.4660 -0.4822 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1971 1.6095 0.4008 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6655 2.8216 -0.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0037 2.5492 -0.7651 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6347 3.8152 -1.7060 P 0 0 0 0 0 5 0 0 0 0 0 0 4.0877 3.9902 -1.3917 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3768 3.4239 -3.3335 O 0 0 0 0 0 1 0 0 0 0 0 0 1.7254 5.1918 -1.2994 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3997 5.9648 -0.3574 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5990 7.1725 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3237 8.0299 -1.1222 N 0 0 0 0 0 4 0 0 0 0 0 0 0.5102 9.1418 -0.6415 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5785 7.3713 -2.1515 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5527 8.6216 -1.6119 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2462 1.7783 0.7717 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4073 2.8033 1.6595 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8495 0.5266 1.3017 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1236 0.2808 1.0661 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7661 -0.9630 1.5729 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2514 -1.6569 0.2566 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1836 -0.7412 -0.3933 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0884 -0.1759 -1.5702 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9356 -0.4079 -2.4636 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3855 -0.9972 -3.7922 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1539 -1.1972 -4.6528 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4952 -1.7581 -6.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2723 -1.9442 -6.8399 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2591 -2.9034 -6.2545 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1146 -2.9472 -7.2543 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9909 -3.8706 -6.8381 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1843 2.1304 3.9929 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5821 1.7637 5.5478 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8722 0.6704 4.1227 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5714 1.0368 5.8679 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8847 0.5619 4.1859 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1145 -0.8803 6.2288 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2697 -1.4490 4.5489 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5002 -1.0856 6.6320 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8637 -1.5736 4.9575 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4346 -3.5372 5.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7507 -3.4895 6.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0693 -2.4494 8.1442 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -3.3263 7.9735 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2662 -4.3485 5.0772 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7111 -4.4367 6.7646 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1637 -6.3121 3.6234 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8156 -6.5842 3.0379 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6709 -5.1298 1.5281 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1538 -4.0354 2.8776 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6042 -3.3878 3.1637 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0551 -4.5546 1.8948 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1681 -2.1928 1.5817 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9208 -2.1608 1.1967 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4988 -4.1955 -0.3461 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7605 -3.9439 -0.1000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6472 -2.0359 -1.6066 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4064 -3.2064 -2.2126 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3997 -1.0760 -2.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5902 -2.0670 -1.1654 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3776 0.2716 -1.1477 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8350 1.6279 1.2671 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6641 3.6824 0.2755 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0344 2.9577 -1.3172 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4244 6.2375 -0.7078 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5301 5.3439 0.5513 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6821 6.8479 0.5218 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1760 7.7842 0.7521 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1875 9.9122 -0.2141 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2086 8.8411 0.1418 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0429 9.5369 -1.5322 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0548 8.1484 -2.6676 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1260 6.6455 -1.7213 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2080 6.9381 -2.9475 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3345 8.5313 -0.8096 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8949 8.0584 -2.4978 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4042 9.6779 -1.9086 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8482 2.0568 -0.1662 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0533 3.4863 1.4126 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2827 -0.1838 1.8698 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7801 0.9502 0.5004 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6615 -0.7266 2.1762 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0772 -1.6460 2.0728 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7455 -2.6141 0.5713 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3257 -1.8139 -0.2992 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1078 -0.4736 0.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8798 0.5029 -1.9394 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4791 0.6050 -2.6378 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1709 -1.0436 -2.0306 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8803 -1.9731 -3.6643 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0864 -0.3408 -4.3294 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6007 -0.2383 -4.7753 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4575 -1.8945 -4.1313 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1401 -2.6608 -5.9381 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1182 -0.9832 -6.5141 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7649 -0.9355 -6.8743 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4892 -2.2597 -7.8773 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8717 -2.5699 -5.2791 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7031 -3.9118 -6.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2962 -1.9006 -7.2713 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4905 -3.2551 -8.2316 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1174 -3.9591 -5.7514 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9028 -4.8851 -7.2874 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9600 -3.4076 -7.1971 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 2 0 9 10 1 0 10 11 2 0 10 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 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 25 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 31 33 1 0 31 34 1 0 22 35 1 0 35 36 1 0 35 37 1 0 37 38 2 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 2 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 49 50 1 0 1 51 1 0 1 52 1 0 1 53 1 0 2 54 1 0 2 55 1 0 3 56 1 0 3 57 1 0 4 58 1 0 4 59 1 0 5 60 1 0 5 61 1 0 6 62 1 0 7 63 1 0 8 64 1 0 9 65 1 0 12 66 1 0 12 67 1 0 13 68 1 0 13 69 1 0 14 70 1 0 14 71 1 0 15 72 1 0 15 73 1 0 16 74 1 0 16 75 1 0 17 76 1 0 17 77 1 0 18 78 1 0 18 79 1 0 21 80 1 0 22 81 1 1 23 82 1 0 23 83 1 0 29 84 1 0 29 85 1 0 30 86 1 0 30 87 1 0 32 88 1 0 32 89 1 0 32 90 1 0 33 91 1 0 33 92 1 0 33 93 1 0 34 94 1 0 34 95 1 0 34 96 1 0 35 97 1 6 36 98 1 0 37 99 1 0 38100 1 0 39101 1 0 39102 1 0 40103 1 0 40104 1 0 41105 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 50121 1 0 50122 1 0 50123 1 0 M CHG 2 27 -1 31 1 M END