HMDB0113663 RDKit 3D PE-NMe(22:5(7Z,10Z,13Z,16Z,19Z)/20:4(8Z,11Z,14Z,17Z)) 136135 0 0 0 0 0 0 0 0999 V2000 -2.8870 -2.7212 2.6298 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7450 -3.0280 1.1258 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2309 -4.3833 0.8821 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2083 -4.7371 0.1357 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1286 -3.9556 -0.6815 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0672 -2.5135 -0.7061 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7974 -1.7854 -1.7503 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4947 -2.1124 -3.1181 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4717 -3.4588 -3.6216 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3924 -4.0448 -4.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0451 -3.4700 -4.2442 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0731 -4.2238 -3.4265 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3498 -3.6656 -2.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4448 -2.2256 -2.1845 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8727 -1.5538 -2.4241 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4873 -0.9042 -1.4784 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0528 -0.7011 -0.0775 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8952 0.7734 0.2135 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4679 1.1129 1.6070 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8645 0.4943 1.9235 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3346 0.9045 3.2863 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4539 0.5061 4.3901 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8806 0.7325 5.5680 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7778 -0.0834 4.3058 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5185 -0.4233 5.4512 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8315 -1.0360 5.1546 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6585 -2.3178 4.3178 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9408 -2.8641 4.2418 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0186 -4.2865 3.3778 P 0 0 0 0 0 5 0 0 0 0 0 0 5.4670 -4.5044 2.9876 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5372 -5.6234 4.3053 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0860 -4.1591 1.9915 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1167 -5.3388 1.2459 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2750 -5.2084 0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2952 -6.4211 -0.7782 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5961 -6.6598 -1.3585 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7440 -0.1943 4.4524 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0121 0.0288 4.9615 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2636 -0.5731 6.0873 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1021 0.8203 4.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8245 2.0162 3.5996 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0723 1.7971 2.3333 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9933 3.0669 1.5120 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3182 4.2153 2.1476 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8355 3.9966 2.4031 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2787 5.1629 3.0789 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3883 5.9748 2.6042 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6791 6.0346 1.3352 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9672 5.0720 0.2757 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0770 4.2262 -0.2342 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2890 4.1532 0.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4353 4.4373 -0.5916 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5367 4.8594 -1.7936 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4045 5.1653 -2.6656 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4922 6.6150 -3.1093 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5590 6.9904 -4.3598 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5496 6.0132 -5.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8527 6.1329 -6.2332 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6956 -1.6434 2.7456 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1189 -3.3243 3.1399 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9129 -2.9870 2.9637 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5856 -3.0382 1.0153 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1454 -2.2113 0.5772 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6826 -5.2140 1.4116 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4227 -5.8594 0.0801 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3330 -4.4675 -1.6483 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1703 -4.1789 -0.1521 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3213 -1.9635 0.2776 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8075 -0.6620 -1.5111 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2217 -1.5390 -3.8326 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5234 -1.5824 -3.4266 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3870 -4.0914 -3.6998 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4946 -5.0848 -4.4582 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7486 -3.7469 -5.3354 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9515 -2.4006 -4.2451 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9684 -5.3127 -3.6302 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3417 -4.3247 -1.9456 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6698 -2.1747 -1.0926 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2645 -1.7047 -2.6781 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3263 -1.6207 -3.4437 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4670 -0.4539 -1.7957 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2414 -1.3134 0.2851 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9546 -1.0327 0.5431 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8820 1.2855 0.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2129 1.2035 -0.5592 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4486 2.2098 1.7896 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2787 0.7318 2.2755 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6439 0.7737 1.2011 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.6224 1.8950 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3836 0.5846 3.4822 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4143 2.0398 3.2693 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7245 0.5374 6.0063 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9045 -1.0514 6.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3123 -1.3722 6.0955 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2832 -1.9879 3.3366 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9832 -2.9967 4.8602 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5487 -5.5153 4.4369 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1614 -5.4946 0.9260 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8199 -6.1885 1.8753 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6989 -4.3710 -0.5949 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2058 -5.0206 0.2786 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5210 -6.4067 -1.4645 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1762 -5.6995 -1.3477 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4116 -6.8538 -2.4538 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1404 -7.4907 -0.8791 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8624 1.0768 5.2474 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7135 0.1072 3.7787 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2677 2.8075 4.1881 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8398 2.4646 3.3586 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0064 1.5662 2.6230 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5222 0.9776 1.7582 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4901 2.7524 0.5528 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0615 3.3044 1.2146 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4531 5.1170 1.4912 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7755 4.4136 3.1536 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8445 3.1755 3.2007 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3687 3.6481 1.5092 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6930 5.3494 4.1253 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1277 6.8003 3.3584 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4333 6.1080 1.5667 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8936 7.1016 0.9400 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9978 5.0437 -0.1898 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4995 3.5439 -1.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4576 4.5809 1.2317 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3967 3.0093 0.4989 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4384 4.2642 -0.0815 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5428 5.0322 -2.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5947 4.5740 -3.6025 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4028 5.0751 -2.3006 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4942 7.3253 -2.2914 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6244 8.0787 -4.5987 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7796 6.4399 -6.2228 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1905 5.0232 -5.2914 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4424 5.1953 -6.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7063 6.2100 -7.3249 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4459 7.0144 -5.9164 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 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 35 36 1 0 26 37 1 0 37 38 1 0 38 39 2 0 38 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 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 2 0 53 54 1 0 54 55 1 0 55 56 2 0 56 57 1 0 57 58 1 0 1 59 1 0 1 60 1 0 1 61 1 0 2 62 1 0 2 63 1 0 3 64 1 0 4 65 1 0 5 66 1 0 5 67 1 0 6 68 1 0 7 69 1 0 8 70 1 0 8 71 1 0 9 72 1 0 10 73 1 0 11 74 1 0 11 75 1 0 12 76 1 0 13 77 1 0 14 78 1 0 14 79 1 0 15 80 1 0 16 81 1 0 17 82 1 0 17 83 1 0 18 84 1 0 18 85 1 0 19 86 1 0 19 87 1 0 20 88 1 0 20 89 1 0 21 90 1 0 21 91 1 0 25 92 1 0 25 93 1 0 26 94 1 0 27 95 1 0 27 96 1 0 31 97 1 0 33 98 1 0 33 99 1 0 34100 1 0 34101 1 0 35102 1 0 36103 1 0 36104 1 0 36105 1 0 40106 1 0 40107 1 0 41108 1 0 41109 1 0 42110 1 0 42111 1 0 43112 1 0 43113 1 0 44114 1 0 44115 1 0 45116 1 0 45117 1 0 46118 1 0 47119 1 0 48120 1 0 48121 1 0 49122 1 0 50123 1 0 51124 1 0 51125 1 0 52126 1 0 53127 1 0 54128 1 0 54129 1 0 55130 1 0 56131 1 0 57132 1 0 57133 1 0 58134 1 0 58135 1 0 58136 1 0 M END