HMDB0115960 RDKit 3D CDP-DG(18:1(11Z)/22:5(4Z,7Z,10Z,13Z,16Z)) 157158 0 0 0 0 0 0 0 0999 V2000 -4.6191 -5.6485 3.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0687 -4.7387 2.1135 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1002 -3.7142 2.6072 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4813 -2.8618 1.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5256 -1.8335 1.9247 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8625 -1.0190 0.7461 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6966 0.2564 0.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1464 1.0806 1.7881 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1899 2.0851 2.0996 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9843 3.3622 2.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6972 3.9809 1.6089 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8654 4.7705 0.3678 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2478 4.5894 -0.7706 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2442 3.4733 -0.8966 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6622 2.5382 -1.9456 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8977 2.2329 -2.9667 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5479 2.7875 -3.1682 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5269 1.6996 -3.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6906 1.3985 -4.0931 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6446 2.1360 -5.3482 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9081 1.3118 -6.5945 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8961 0.2224 -6.7178 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9305 -0.4249 -7.8096 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0062 -0.0817 -5.7538 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9536 -1.1058 -5.8531 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5340 -2.2219 -4.9324 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3711 -1.9521 -3.6203 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2612 -1.6639 -2.6158 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4749 -1.6500 -2.8451 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7681 -1.3630 -1.2417 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8517 -1.0871 -0.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7841 -2.2233 -0.0667 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0691 -3.4747 0.4138 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3010 -3.2079 1.7131 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6129 -4.4755 2.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1941 -4.2629 3.4194 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2660 -3.2383 3.1509 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1256 -2.9837 4.3852 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2718 -2.4751 5.4585 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4357 -1.3094 6.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4843 -0.3246 5.6830 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7605 0.9560 5.2349 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9342 0.5590 4.0276 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1524 1.7062 3.4553 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0462 2.8427 3.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1855 3.9535 2.4518 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3524 -0.6907 -5.6611 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8468 0.1762 -6.6594 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4660 0.4876 -6.1667 P 0 0 0 0 0 5 0 0 0 0 0 0 5.2849 -0.7041 -6.6549 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0588 1.8878 -6.8525 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4834 0.4552 -4.5012 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6189 1.4537 -3.7893 P 0 0 0 0 0 5 0 0 0 0 0 0 6.9679 1.1474 -4.3807 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1561 3.0649 -4.0748 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5918 1.2152 -2.1077 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8334 1.5607 -1.6089 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7638 1.3222 -0.0956 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9608 1.6340 0.5390 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5918 2.0682 1.8290 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6995 2.6362 2.5259 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6923 2.6483 3.8705 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7263 3.1743 4.6293 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8234 3.7155 3.9976 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9246 4.2723 4.6936 N 0 0 0 0 0 0 0 0 0 0 0 0 10.8056 3.6910 2.6311 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7828 3.1713 1.9309 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7900 3.1614 0.6664 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5031 3.0585 1.4721 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7233 3.4210 2.5433 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7092 2.2297 0.4538 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1050 3.0199 -0.5065 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3032 -6.5341 3.2299 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5650 -5.9673 2.9886 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6457 -5.1266 4.2307 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1975 -4.1754 1.7235 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5653 -5.3364 1.2939 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6157 -3.1551 3.4139 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9696 -4.2479 3.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8979 -3.4762 0.6179 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6403 -2.2670 1.0405 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4227 -2.4209 2.2499 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0999 -1.3502 2.7756 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2921 -1.5120 -0.1661 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9662 0.8210 -0.2359 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8893 0.4831 2.7027 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1932 1.4642 1.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1536 1.7060 2.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8111 4.0593 2.2578 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9034 3.2749 1.6254 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5262 4.7513 2.4820 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5857 5.6137 0.3887 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4530 5.2401 -1.6295 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2968 4.0482 -1.1414 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0745 3.0229 0.0684 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6653 2.0689 -1.8732 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2980 1.5238 -3.7035 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5263 3.3933 -4.1156 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2524 3.4851 -2.3854 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5160 1.1079 -2.2231 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0020 0.5516 -3.8909 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5398 2.4366 -5.4716 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1675 3.0859 -5.4066 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7972 1.9708 -7.4755 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9104 0.8726 -6.6302 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8177 -1.5304 -6.9149 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4424 -2.6816 -5.3071 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3311 -3.0190 -5.0624 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0763 -0.4879 -1.3347 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1457 -2.2189 -0.8902 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4592 -0.2218 -0.6569 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3824 -0.7563 0.6772 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3868 -2.4599 -0.9453 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5121 -1.8918 0.7296 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7986 -4.2676 0.6480 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3261 -3.7884 -0.3497 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5641 -2.4107 1.4836 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9875 -2.8419 2.4959 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0185 -4.8341 1.3234 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3497 -5.2710 2.3882 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6565 -5.2268 3.7572 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5034 -3.9792 4.2354 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8805 -3.6150 2.3201 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7730 -2.2562 2.9371 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0231 -2.4217 4.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4848 -4.0060 4.7046 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4511 -3.1338 5.7966 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7420 -1.0131 6.8263 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0731 -0.0826 6.5974 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1327 -0.5893 4.8441 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5100 1.7360 5.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1268 1.3032 6.0696 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6617 0.1985 3.2503 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2376 -0.2311 4.3360 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3222 1.3151 2.5121 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6377 2.0206 4.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7696 2.4851 2.2775 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6157 3.2160 3.8944 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7287 4.9315 2.4707 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1043 3.6838 1.4101 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7471 4.1014 3.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0209 -1.5517 -5.5787 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3772 -0.0335 -4.7400 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0444 1.8672 -6.8787 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4188 3.2354 -3.4097 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9478 2.6648 -1.7947 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6793 1.0647 -2.0815 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5459 0.2682 0.1086 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1640 1.1732 2.3257 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8552 2.2356 4.4154 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6890 3.1693 5.7288 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7855 4.8184 5.5526 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8885 4.1294 4.3348 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9930 3.9277 0.9585 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2276 4.2434 2.3069 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9664 1.6631 1.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6458 3.7706 -0.0249 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 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 2 0 28 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 2 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 25 47 1 0 47 48 1 0 48 49 1 0 49 50 2 0 49 51 1 0 49 52 1 0 52 53 1 0 53 54 2 0 53 55 1 0 53 56 1 0 56 57 1 0 57 58 1 0 58 59 1 0 59 60 1 0 60 61 1 0 61 62 1 0 62 63 2 0 63 64 1 0 64 65 1 0 64 66 2 0 66 67 1 0 67 68 2 0 60 69 1 0 69 70 1 0 69 71 1 0 71 72 1 0 71 58 1 0 67 61 1 0 1 73 1 0 1 74 1 0 1 75 1 0 2 76 1 0 2 77 1 0 3 78 1 0 3 79 1 0 4 80 1 0 4 81 1 0 5 82 1 0 5 83 1 0 6 84 1 0 7 85 1 0 8 86 1 0 8 87 1 0 9 88 1 0 10 89 1 0 11 90 1 0 11 91 1 0 12 92 1 0 13 93 1 0 14 94 1 0 14 95 1 0 15 96 1 0 16 97 1 0 17 98 1 0 17 99 1 0 18100 1 0 19101 1 0 20102 1 0 20103 1 0 21104 1 0 21105 1 0 25106 1 6 26107 1 0 26108 1 0 30109 1 0 30110 1 0 31111 1 0 31112 1 0 32113 1 0 32114 1 0 33115 1 0 33116 1 0 34117 1 0 34118 1 0 35119 1 0 35120 1 0 36121 1 0 36122 1 0 37123 1 0 37124 1 0 38125 1 0 38126 1 0 39127 1 0 40128 1 0 41129 1 0 41130 1 0 42131 1 0 42132 1 0 43133 1 0 43134 1 0 44135 1 0 44136 1 0 45137 1 0 45138 1 0 46139 1 0 46140 1 0 46141 1 0 47142 1 0 47143 1 0 51144 1 0 55145 1 0 57146 1 0 57147 1 0 58148 1 6 60149 1 1 62150 1 0 63151 1 0 65152 1 0 65153 1 0 69154 1 0 70155 1 0 71156 1 1 72157 1 0 M END