HMDB0009688 RDKit 3D PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:3(6Z,9Z,12Z)) 127126 0 0 0 0 0 0 0 0999 V2000 8.7294 0.3226 -3.4045 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3653 1.2110 -4.6067 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5740 2.3172 -4.0844 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3286 2.5991 -4.4394 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6015 1.8386 -5.3946 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3683 1.1267 -5.1178 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7159 1.0101 -3.9955 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2130 1.6478 -2.7632 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3446 2.6790 -2.1701 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0090 2.6714 -0.9129 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4538 1.6489 0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3966 2.3125 0.9624 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3490 2.4120 2.2115 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2833 1.8680 3.1224 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0129 0.8457 3.9108 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6300 -0.3497 4.1133 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3285 -0.9467 3.6122 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7639 -1.5876 4.8674 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7282 -1.3541 5.5485 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2963 -0.3282 5.3137 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6713 -0.9719 5.1727 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7989 -0.0784 5.1635 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2406 0.2432 6.3563 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5125 0.5035 4.1490 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6343 1.3505 4.4576 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2743 1.9070 3.2011 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7441 0.7559 2.3175 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3914 1.1863 1.1665 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8257 -0.2525 0.3409 P 0 0 0 0 0 5 0 0 0 0 0 0 -5.6917 -1.2603 0.5568 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2601 -0.7931 1.0050 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9550 0.0031 -1.3201 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3706 -1.0627 -1.9780 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4517 -0.8992 -3.4894 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7723 0.3100 -3.9142 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3871 2.7085 2.4975 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6179 4.0012 2.1619 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6824 4.5784 2.4633 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5936 4.8088 1.4053 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3213 3.9868 1.2704 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5218 2.7206 0.5299 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9587 2.8889 -0.9205 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1890 1.5241 -1.4244 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4676 0.9491 -2.3705 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3397 1.5722 -3.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0081 1.0077 -2.9205 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3782 -0.0159 -2.2428 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4826 -0.8782 -1.4032 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5253 -2.2632 -1.9198 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1531 -3.2917 -1.2066 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3471 -3.2760 0.1656 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6153 -4.1587 0.9788 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2094 -4.2397 2.4293 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2345 -5.1398 3.1026 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6313 -4.5461 2.9620 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7995 0.4432 -3.1689 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4620 -0.7472 -3.6002 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1517 0.6074 -2.5026 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9263 0.5491 -5.3339 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3361 1.5712 -5.0653 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0632 2.9682 -3.3323 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8771 3.4872 -3.9681 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2637 2.6324 -6.1995 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2647 1.2148 -6.0835 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8590 0.5750 -5.9801 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7755 0.4098 -3.9766 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0379 0.7306 -2.0109 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2715 1.7566 -2.6225 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9781 3.4777 -2.8426 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3577 3.4644 -0.5188 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5817 1.2096 0.6058 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9575 0.8049 -0.4119 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2688 2.7845 0.4319 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1427 2.9484 2.8164 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9577 2.6707 3.8194 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4712 1.4103 2.5787 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9727 1.1934 4.3461 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2761 -1.0446 4.7064 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5872 -1.6684 2.8474 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6548 -0.1931 3.2423 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4401 -2.4428 5.2306 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5628 -2.0287 6.4687 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3941 0.4198 6.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0535 0.1944 4.3642 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7426 -1.6727 6.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6351 -1.6655 4.2776 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3842 0.7049 4.9497 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3749 2.1698 5.1216 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1827 2.4470 3.4875 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8488 0.1959 1.9759 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3609 0.0551 2.8856 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7292 -1.3834 0.3526 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2912 -1.1956 -1.7182 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8563 -2.0332 -1.7395 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8820 -1.7675 -3.9336 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4885 -0.9834 -3.8641 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7909 0.0854 -4.2216 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6828 0.9794 -3.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9764 5.1857 0.4466 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3524 5.6729 2.0459 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5819 4.6526 0.8079 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9912 3.7477 2.3035 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0614 1.9182 1.0097 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4590 2.2829 0.4080 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2094 3.4101 -1.5018 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8838 3.5170 -0.9707 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0301 0.9109 -0.9890 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8058 -0.0882 -2.6652 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6260 1.5465 -4.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2871 2.6717 -2.8724 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8180 1.5319 -3.4858 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4727 -0.2964 -2.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3719 -0.4839 -0.9697 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1918 -0.9853 -0.4397 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8827 -2.4209 -2.9277 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2108 -4.3166 -1.6641 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4350 -2.3535 0.6982 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3746 -3.7642 0.2186 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5450 -5.1769 0.5507 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6331 -3.7263 0.9400 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2248 -3.2617 2.9353 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8017 -4.6733 2.5418 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0467 -5.2700 4.1834 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2564 -6.1514 2.6454 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0835 -4.8049 1.9760 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3151 -4.9171 3.7470 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5982 -3.4261 3.0022 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 1 0 18 19 2 0 19 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 2 0 29 31 1 0 29 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 26 36 1 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 43 44 2 0 44 45 1 0 45 46 1 0 46 47 2 0 47 48 1 0 48 49 1 0 49 50 2 0 50 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 1 56 1 0 1 57 1 0 1 58 1 0 2 59 1 0 2 60 1 0 3 61 1 0 4 62 1 0 5 63 1 0 5 64 1 0 6 65 1 0 7 66 1 0 8 67 1 0 8 68 1 0 9 69 1 0 10 70 1 0 11 71 1 0 11 72 1 0 12 73 1 0 13 74 1 0 14 75 1 0 14 76 1 0 15 77 1 0 16 78 1 0 17 79 1 0 17 80 1 0 18 81 1 0 19 82 1 0 20 83 1 0 20 84 1 0 21 85 1 0 21 86 1 0 25 87 1 0 25 88 1 0 26 89 1 1 27 90 1 0 27 91 1 0 31 92 1 0 33 93 1 0 33 94 1 0 34 95 1 0 34 96 1 0 35 97 1 0 35 98 1 0 39 99 1 0 39100 1 0 40101 1 0 40102 1 0 41103 1 0 41104 1 0 42105 1 0 42106 1 0 43107 1 0 44108 1 0 45109 1 0 45110 1 0 46111 1 0 47112 1 0 48113 1 0 48114 1 0 49115 1 0 50116 1 0 51117 1 0 51118 1 0 52119 1 0 52120 1 0 53121 1 0 53122 1 0 54123 1 0 54124 1 0 55125 1 0 55126 1 0 55127 1 0 M END