HMDB0112726 RDKit 3D PS(22:0/20:5(5Z,8Z,11Z,14Z,17Z)) 144143 0 0 0 0 0 0 0 0999 V2000 -0.4658 9.3619 -9.1193 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3151 7.8976 -8.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9764 7.6738 -8.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0889 7.2372 -6.7855 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0452 6.8986 -5.9069 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0703 5.4963 -5.5510 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8235 4.6051 -5.8034 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0836 4.9370 -6.4964 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1225 4.1228 -7.7408 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0832 3.2921 -7.9810 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2337 3.0158 -7.1275 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2679 1.5722 -6.8127 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1792 1.1367 -5.5978 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0300 1.8923 -4.3469 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1221 1.7193 -3.3768 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0596 1.2232 -2.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7957 0.7414 -1.6096 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9141 -0.7253 -1.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9645 -0.8753 -0.0834 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5783 -0.0609 1.1209 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7991 1.2068 1.1042 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0014 -0.5788 2.2356 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6097 0.1874 3.3609 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0785 0.0957 3.5035 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5602 0.6004 2.2704 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2141 0.6418 2.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5889 0.2143 2.9133 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4036 1.1358 0.7771 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4127 0.0047 -0.2116 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1583 -1.2238 0.3143 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1438 -2.3121 -0.7212 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8659 -3.5331 -0.2222 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2589 -4.1608 0.9929 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0051 -5.3836 1.4673 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0239 -6.4121 0.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7394 -7.7011 0.7699 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1676 -7.4416 1.1346 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8782 -8.7451 1.4494 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3265 -8.4786 1.8179 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4671 -7.6483 3.0451 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9428 -7.3811 3.2961 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1461 -6.5751 4.5477 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4572 -5.2711 4.5961 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7773 -4.2659 3.5596 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2041 -3.8165 3.4929 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2844 -2.7539 2.3884 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6859 -2.2206 2.2179 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6086 -1.1723 1.1111 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2781 -0.1788 4.6422 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6497 -0.0435 4.5604 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3721 -0.4039 6.0661 P 0 0 0 0 0 5 0 0 0 0 0 0 -5.4990 -1.3258 6.8756 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8359 -1.1667 5.7625 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6676 1.0552 6.8982 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2483 1.9781 6.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4672 3.2835 6.7369 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2110 3.8313 7.2236 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.4171 3.1953 7.8504 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5678 2.7700 7.6805 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0259 3.5916 9.1204 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4773 9.7057 -9.6272 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6995 10.0009 -8.2684 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2646 9.4656 -9.8770 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2905 7.3429 -9.6782 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2044 7.5320 -8.1912 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9111 7.9119 -8.5994 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1016 7.1057 -6.3691 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1606 7.5020 -4.9250 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9540 7.2778 -6.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9847 5.1606 -5.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7244 3.5317 -5.5319 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2398 5.9595 -6.7997 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8857 4.6835 -5.7728 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3121 4.2200 -8.4890 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0430 2.7179 -8.9358 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3936 3.5930 -6.2427 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1437 3.1758 -7.8395 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3724 0.8705 -7.6454 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2199 0.0325 -5.4668 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0542 1.6184 -3.8958 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0135 3.0227 -4.5227 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1174 2.0535 -3.7358 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0069 1.1801 -1.5757 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4366 1.3178 -0.7310 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0024 0.7045 -2.3767 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2026 -1.3340 -2.0274 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9412 -0.9868 -0.7170 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9707 -0.6198 -0.4156 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9556 -1.9282 0.2423 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8371 1.2445 3.1454 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7401 -0.9143 3.7287 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8131 0.8416 4.2943 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2155 1.9514 0.2947 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4014 1.5666 0.9043 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6309 -0.3160 -0.4483 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9207 0.3312 -1.1167 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6707 -1.5725 1.2423 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2151 -0.8973 0.4757 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5404 -1.9645 -1.7007 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0663 -2.5999 -0.9130 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9453 -3.2818 -0.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9140 -4.2285 -1.1014 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2049 -4.4579 0.7726 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1992 -3.3913 1.8015 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4415 -5.7315 2.3896 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0070 -5.0369 1.8044 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4851 -5.9732 -0.5182 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9821 -6.6746 0.1368 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7115 -8.3352 -0.1503 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2350 -8.2475 1.5637 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2217 -6.8037 2.0233 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6757 -7.0085 0.2470 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3730 -9.3355 2.2315 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8931 -9.3576 0.5219 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7781 -9.4831 2.0596 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8900 -8.0893 0.9487 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9306 -6.7031 3.0745 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0502 -8.2631 3.8901 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4286 -6.9399 2.3987 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4218 -8.3725 3.4647 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2393 -6.5312 4.7196 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7542 -7.2076 5.3867 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3436 -5.4346 4.6901 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7145 -4.8033 5.5942 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4420 -4.5453 2.5349 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1760 -3.3396 3.8198 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5179 -3.3433 4.4333 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9162 -4.6313 3.2436 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5621 -1.9461 2.5963 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9707 -3.1880 1.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3701 -3.0138 1.8588 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1274 -1.7895 3.1185 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6031 -0.8171 0.8149 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0214 -1.5291 0.2472 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0046 -0.3320 1.5504 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9963 -1.1901 5.0326 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9411 0.5561 5.4112 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9579 -1.4134 4.7967 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5419 2.1161 5.1655 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2429 1.5946 5.6603 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8851 4.0278 5.9839 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4237 3.2209 6.9099 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2162 4.0266 8.2482 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2572 4.5331 9.4689 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 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 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 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 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 1 0 47 48 1 0 23 49 1 0 49 50 1 0 50 51 1 0 51 52 2 0 51 53 1 0 51 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 56 58 1 0 58 59 2 0 58 60 1 0 1 61 1 0 1 62 1 0 1 63 1 0 2 64 1 0 2 65 1 0 3 66 1 0 4 67 1 0 5 68 1 0 5 69 1 0 6 70 1 0 7 71 1 0 8 72 1 0 8 73 1 0 9 74 1 0 10 75 1 0 11 76 1 0 11 77 1 0 12 78 1 0 13 79 1 0 14 80 1 0 14 81 1 0 15 82 1 0 16 83 1 0 17 84 1 0 17 85 1 0 18 86 1 0 18 87 1 0 19 88 1 0 19 89 1 0 23 90 1 6 24 91 1 0 24 92 1 0 28 93 1 0 28 94 1 0 29 95 1 0 29 96 1 0 30 97 1 0 30 98 1 0 31 99 1 0 31100 1 0 32101 1 0 32102 1 0 33103 1 0 33104 1 0 34105 1 0 34106 1 0 35107 1 0 35108 1 0 36109 1 0 36110 1 0 37111 1 0 37112 1 0 38113 1 0 38114 1 0 39115 1 0 39116 1 0 40117 1 0 40118 1 0 41119 1 0 41120 1 0 42121 1 0 42122 1 0 43123 1 0 43124 1 0 44125 1 0 44126 1 0 45127 1 0 45128 1 0 46129 1 0 46130 1 0 47131 1 0 47132 1 0 48133 1 0 48134 1 0 48135 1 0 49136 1 0 49137 1 0 53138 1 0 55139 1 0 55140 1 0 56141 1 6 57142 1 0 57143 1 0 60144 1 0 M END