HMDB0272335 RDKit 3D PGP(20:3(8Z,11Z,14Z)-2OH(5,6)/16:0) 137136 0 0 0 0 0 0 0 0999 V2000 -4.6132 4.7883 -2.8522 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7161 3.2896 -2.7043 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3170 2.6513 -2.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6352 3.0019 -3.8921 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2438 2.5129 -4.0805 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0183 1.0768 -4.0513 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2169 0.4421 -3.2462 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6184 1.0815 -2.1955 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0468 0.8934 -2.5695 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8287 1.9332 -2.7392 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3855 3.2908 -2.5616 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2142 4.1931 -1.7339 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8696 4.6693 -0.5823 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6193 4.3864 0.1279 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6383 5.4812 0.2824 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2160 6.6819 0.8225 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3082 5.1308 1.4673 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3090 6.0778 1.5256 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6640 3.7903 1.7599 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4231 2.8597 0.8602 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5391 1.5233 1.5987 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2734 0.4578 0.9648 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2533 -0.6723 1.6060 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9885 0.4329 -0.1920 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6841 -0.6325 -0.7635 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9215 -1.8121 -1.2163 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7903 -2.7154 -2.1126 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9852 -3.6483 -2.7624 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9816 -4.6173 -3.7465 P 0 0 0 0 0 5 0 0 0 0 0 0 -3.4698 -6.0346 -3.8284 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5538 -4.6566 -3.1357 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0048 -3.9959 -5.3317 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7076 -3.7497 -5.7717 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7270 -3.1974 -7.1727 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4427 -1.9997 -7.2179 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3000 -3.0065 -7.6965 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7169 -2.0568 -6.8610 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8781 -1.7175 -7.2927 P 0 0 0 0 0 5 0 0 0 0 0 0 1.2831 -2.4458 -8.5502 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9483 -2.0827 -6.0311 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9743 -0.0580 -7.5994 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2500 -2.5441 -0.2651 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9013 -2.8217 -0.2719 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1784 -2.3867 -1.1643 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3320 -3.6732 0.8226 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4133 -4.8445 0.2261 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6157 -4.5903 -0.5473 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9237 -4.2742 -0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2347 -3.3021 1.0472 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8563 -3.7253 2.4501 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2548 -2.6857 3.4554 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5841 -1.3640 3.2771 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1355 -0.4621 4.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5493 0.9059 4.3874 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0460 0.8946 4.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7187 0.2846 5.9486 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7572 0.2358 6.2212 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3076 1.6333 6.2105 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7944 1.5226 6.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7031 5.2119 -2.4111 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5058 5.2148 -2.3293 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7407 5.0868 -3.9309 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1565 2.8930 -3.6507 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3507 2.9795 -1.8704 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8674 3.0146 -1.7067 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5384 1.5540 -2.6079 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5951 4.1226 -4.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2998 2.6540 -4.7334 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9857 2.8306 -5.1629 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5460 3.0760 -3.4337 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5993 0.4619 -4.8025 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1259 -0.6625 -3.3273 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4868 0.3767 -1.2944 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2594 2.0520 -1.9870 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3917 -0.1445 -2.6902 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8792 1.7790 -3.0319 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3317 3.4643 -2.2707 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4219 3.7715 -3.6083 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2303 4.5041 -2.1156 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5815 5.3784 -0.0405 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1510 3.4283 -0.2232 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9359 4.1067 1.1944 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0275 5.7608 -0.5641 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7191 7.1541 0.1188 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3627 5.4576 2.4147 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5768 6.3695 0.6191 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2179 3.1719 2.1911 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3305 3.8121 2.7176 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0747 2.7660 -0.1574 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4814 3.2506 0.8028 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9976 1.7045 2.6144 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5033 1.1530 1.8438 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4015 -1.0039 0.0681 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4278 -0.2895 -1.5318 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1264 -1.4535 -1.9539 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5462 -3.2514 -1.5459 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2883 -2.1127 -2.8927 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9640 -5.5709 -3.2101 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1875 -4.7373 -5.7918 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1501 -3.0862 -5.0818 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2509 -3.9103 -7.8397 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8393 -1.2271 -7.4489 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7734 -3.9662 -7.4930 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2944 -2.7334 -8.7553 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6284 -1.3742 -5.9705 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8864 0.2608 -7.7348 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1177 -4.0855 1.4856 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3012 -3.0075 1.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6860 -5.5134 1.0985 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3484 -5.4878 -0.3272 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7854 -5.5997 -1.1382 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4127 -3.9312 -1.4674 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4524 -5.2639 0.3425 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6641 -4.0225 -0.8796 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7922 -2.2808 0.8543 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3431 -3.0754 1.1062 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8422 -4.0787 2.5862 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5113 -4.6660 2.6561 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3605 -2.5192 3.4481 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9771 -3.0982 4.4659 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7590 -0.8862 2.2993 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4967 -1.5198 3.3783 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2224 -0.3684 4.1884 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0554 -0.9758 5.3728 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7421 1.4064 3.4359 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9802 1.4464 5.2575 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5071 0.4036 3.8052 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7503 1.9600 4.6407 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2777 0.7946 6.7667 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0810 -0.7635 5.9493 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9683 -0.2552 7.2008 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2918 -0.3658 5.4478 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7752 2.2188 6.9601 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1486 2.1031 5.2124 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3630 1.1694 5.6382 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1094 2.5363 6.8442 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8797 0.8360 7.3749 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 2 0 13 14 1 0 14 15 1 0 15 16 1 0 15 17 1 0 17 18 1 0 17 19 1 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 34 36 1 0 36 37 1 0 37 38 1 0 38 39 2 0 38 40 1 0 38 41 1 0 26 42 1 0 42 43 1 0 43 44 2 0 43 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 57 58 1 0 58 59 1 0 1 60 1 0 1 61 1 0 1 62 1 0 2 63 1 0 2 64 1 0 3 65 1 0 3 66 1 0 4 67 1 0 4 68 1 0 5 69 1 0 5 70 1 0 6 71 1 0 7 72 1 0 8 73 1 0 8 74 1 0 9 75 1 0 10 76 1 0 11 77 1 0 11 78 1 0 12 79 1 0 13 80 1 0 14 81 1 0 14 82 1 0 15 83 1 0 16 84 1 0 17 85 1 0 18 86 1 0 19 87 1 0 19 88 1 0 20 89 1 0 20 90 1 0 21 91 1 0 21 92 1 0 25 93 1 0 25 94 1 0 26 95 1 6 27 96 1 0 27 97 1 0 31 98 1 0 33 99 1 0 33100 1 0 34101 1 6 35102 1 0 36103 1 0 36104 1 0 40105 1 0 41106 1 0 45107 1 0 45108 1 0 46109 1 0 46110 1 0 47111 1 0 47112 1 0 48113 1 0 48114 1 0 49115 1 0 49116 1 0 50117 1 0 50118 1 0 51119 1 0 51120 1 0 52121 1 0 52122 1 0 53123 1 0 53124 1 0 54125 1 0 54126 1 0 55127 1 0 55128 1 0 56129 1 0 56130 1 0 57131 1 0 57132 1 0 58133 1 0 58134 1 0 59135 1 0 59136 1 0 59137 1 0 M END