HMDB0264046 RDKit 3D PA(18:2(9Z,11E)+=O(13)/18:2(9Z,12Z)) 116115 0 0 0 0 0 0 0 0999 V2000 15.3562 1.1055 -0.7917 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1740 0.6542 -1.6344 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4465 -0.4052 -0.8869 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9177 -0.0565 0.4453 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8929 1.0375 0.5209 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7443 0.6475 -0.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2368 1.3206 -1.3027 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7627 2.5929 -1.7575 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9388 3.7963 -1.7085 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7601 3.9545 -1.2168 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9204 2.9627 -0.5604 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5571 3.4242 0.8788 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7787 2.3042 1.5102 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5077 1.9227 0.8098 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9278 0.7540 1.5674 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6662 0.1896 1.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7150 -0.2840 -0.3769 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3798 -0.9263 -0.6329 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9841 -1.0292 -1.8072 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6015 -1.4017 0.3782 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3763 -2.0297 0.3520 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6963 -1.4223 1.2289 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8230 -2.2357 1.1178 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6252 -2.4530 0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3313 -1.8212 -1.0313 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7645 -3.4009 0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7937 -3.2109 -0.9352 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8809 -4.2689 -0.7632 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4922 -4.3403 0.5567 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2312 -3.2711 1.2123 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4819 -2.7420 0.6747 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5519 -2.0127 -0.6059 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8034 -0.7434 -0.6450 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4546 0.3960 -0.8288 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8640 0.5527 -0.9966 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3651 1.7877 -1.1698 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8260 1.9230 -1.3384 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5242 0.8944 -1.3160 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.3799 3.2977 -1.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9168 3.8278 -0.2213 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0225 2.9885 0.3541 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.2339 2.8722 -0.5138 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.8888 4.2048 -0.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5170 -3.5048 0.8333 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9830 -3.4455 2.1260 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1974 -4.9392 2.8544 P 0 0 0 0 0 5 0 0 0 0 0 0 -0.1732 -5.5912 2.9995 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2389 -5.8811 1.9168 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8434 -4.7596 4.4267 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9552 0.2249 -0.5254 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9266 1.6375 0.1085 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9167 1.8944 -1.3532 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5724 0.1523 -2.5736 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5529 1.4661 -1.9834 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6818 -0.8531 -1.5708 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1808 -1.2548 -0.7378 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7834 0.1740 1.1169 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4165 -0.9837 0.8578 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3059 2.0296 0.3747 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5587 1.0346 1.6140 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2603 -0.3078 -0.0316 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3791 0.8322 -1.8714 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7877 2.8059 -1.3092 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9975 2.4332 -2.8825 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4006 4.7461 -2.1723 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3287 5.0104 -1.3182 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1630 1.9371 -0.5250 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9136 3.0260 -1.1012 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0024 4.3725 0.8183 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5034 3.5263 1.4142 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5431 2.6535 2.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4647 1.4426 1.6421 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7310 1.6866 -0.2327 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7529 2.7390 0.8451 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7399 1.1439 2.6084 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6613 -0.0707 1.6932 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4508 -0.7328 1.6700 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7820 0.8434 1.2123 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5594 -0.9710 -0.5658 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7853 0.5348 -1.1143 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0036 -2.1028 -0.6697 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9347 -0.3789 0.8727 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4273 -1.3447 2.2816 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3458 -4.4250 -0.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1759 -3.3803 1.1524 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2859 -3.5075 -1.9104 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1569 -2.2069 -1.1113 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2944 -5.2449 -0.9024 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5368 -4.2573 -1.6499 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6744 -4.7624 1.2698 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1907 -5.2581 0.5427 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4890 -3.6647 2.2638 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5708 -2.3858 1.4958 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3014 -3.5256 0.6377 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8954 -2.0298 1.4653 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2328 -2.6821 -1.4675 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6116 -1.8177 -0.8281 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7405 -0.6546 -0.5255 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8382 1.3229 -0.8551 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5750 -0.2750 -0.9917 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6936 2.6289 -1.1856 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5563 3.9584 -1.8439 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1547 3.2191 -2.3082 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1835 4.8992 -0.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0661 3.7448 0.5185 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6759 1.9850 0.6396 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3512 3.4713 1.3164 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.9624 2.3331 -1.4599 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.9616 2.2204 0.0066 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.1943 4.2891 -1.8659 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.8527 4.3233 -0.2292 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.2661 5.0690 -0.5457 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4346 -4.0480 0.7010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2731 -3.9819 0.1959 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8155 -5.2682 1.4043 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1884 -4.1733 4.9218 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 2 0 10 11 1 0 11 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 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 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 1 0 32 33 1 0 33 34 2 0 34 35 1 0 35 36 2 0 36 37 1 0 37 38 2 0 37 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 21 44 1 0 44 45 1 0 45 46 1 0 46 47 2 0 46 48 1 0 46 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 0 10 66 1 0 11 67 1 0 11 68 1 0 12 69 1 0 12 70 1 0 13 71 1 0 13 72 1 0 14 73 1 0 14 74 1 0 15 75 1 0 15 76 1 0 16 77 1 0 16 78 1 0 17 79 1 0 17 80 1 0 21 81 1 6 22 82 1 0 22 83 1 0 26 84 1 0 26 85 1 0 27 86 1 0 27 87 1 0 28 88 1 0 28 89 1 0 29 90 1 0 29 91 1 0 30 92 1 0 30 93 1 0 31 94 1 0 31 95 1 0 32 96 1 0 32 97 1 0 33 98 1 0 34 99 1 0 35100 1 0 36101 1 0 39102 1 0 39103 1 0 40104 1 0 40105 1 0 41106 1 0 41107 1 0 42108 1 0 42109 1 0 43110 1 0 43111 1 0 43112 1 0 44113 1 0 44114 1 0 48115 1 0 49116 1 0 M END