HMDB0115554 RDKit 3D PA(20:2(11Z,14Z)/22:4(7Z,10Z,13Z,16Z)) 131130 0 0 0 0 0 0 0 0999 V2000 10.8623 -1.5470 7.4279 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5555 -0.0540 7.4285 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7744 0.5825 6.0829 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8824 -0.0567 5.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1322 0.6193 3.6590 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8266 2.0406 3.7240 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9106 2.6006 2.9589 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0790 1.8801 1.9473 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3917 2.5088 0.6434 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4752 3.0553 -0.0877 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0517 3.1014 0.3057 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6610 4.5292 0.3723 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7025 5.1094 -0.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8767 4.3498 -1.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4207 4.4097 -0.8782 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7275 3.3504 -0.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2417 2.0001 -0.5659 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5615 1.0310 -1.5159 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6401 1.4282 -2.9520 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9606 0.4143 -3.8560 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4885 0.2422 -3.5715 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1294 -0.7856 -4.4458 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7354 -0.4235 -5.4737 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0757 -2.1277 -4.1550 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6402 -3.1769 -4.8801 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5608 -3.9334 -3.9509 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8125 -4.4734 -2.8457 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4871 -5.1454 -1.8708 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7578 -5.2443 -2.0037 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8782 -5.7625 -0.6844 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9646 -6.1246 0.3208 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6670 -4.8722 0.8032 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6765 -3.9701 1.5503 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4127 -2.6799 1.9564 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4953 -1.8049 2.7503 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9898 -0.4891 3.1848 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2194 0.5847 2.2256 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1557 0.4047 1.0747 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2705 1.6623 0.2888 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3937 2.2666 0.1106 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6773 1.8259 0.6354 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2086 2.9208 1.4903 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3273 3.5092 1.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1829 3.1860 0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5556 2.7632 0.6444 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4707 2.3880 -0.4706 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6752 3.5469 -1.4174 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6471 3.0287 -2.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6024 -4.1703 -5.3679 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3082 -5.1782 -6.0483 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2435 -6.3508 -6.6510 P 0 0 0 0 0 5 0 0 0 0 0 0 -0.9429 -7.0820 -7.7644 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0528 -7.4636 -5.4043 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1680 -5.6528 -7.2160 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8885 -1.7199 7.0487 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1242 -2.0455 6.7959 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8363 -1.9363 8.4759 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2140 0.4647 8.1611 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4950 0.0907 7.7124 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5341 1.6542 6.1894 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8374 0.5021 5.8070 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1507 -1.1290 4.9836 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8163 0.0344 5.3077 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2350 0.5072 3.4396 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6081 0.0436 2.9071 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3929 2.6663 4.4477 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7296 3.6725 3.0592 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2234 0.7865 1.9273 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0348 2.0435 2.2996 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4574 2.4843 0.3250 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7330 3.5111 -1.0447 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7487 2.5655 1.1915 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5335 2.5669 -0.5681 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2411 5.1517 1.0634 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5055 6.1939 -0.1717 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9136 4.9473 -2.2318 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1591 3.3609 -1.5243 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9629 5.4322 -0.8732 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6615 3.4883 -0.3227 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3112 1.8552 -0.6354 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9785 1.5713 0.4689 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1108 0.0601 -1.4120 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5010 0.8841 -1.1725 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0979 2.3980 -3.0855 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6734 1.6355 -3.2784 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0872 0.6631 -4.9220 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4533 -0.5809 -3.6841 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6467 0.0317 -2.5066 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9935 1.2277 -3.7948 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2186 -2.8768 -5.7708 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4233 -3.3343 -3.6022 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9527 -4.8192 -4.5147 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0627 -5.2076 -0.2298 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4438 -6.7594 -0.9844 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6488 -6.8498 -0.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4628 -6.5826 1.1871 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4065 -5.2094 1.5746 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1843 -4.3384 0.0185 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7858 -3.7229 0.9471 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3443 -4.4392 2.4910 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2626 -2.9782 2.6633 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9042 -2.2552 1.1028 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1769 -2.4503 3.6407 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5054 -1.7213 2.1889 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9407 -0.5881 3.8045 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2526 -0.1152 3.9752 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1772 0.8870 1.8328 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4845 1.5381 2.8027 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5390 -0.2470 0.3337 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0433 -0.1678 1.2332 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3580 2.0676 -0.1353 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4284 3.2052 -0.4855 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6235 0.9476 1.3208 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3120 1.5152 -0.1882 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6084 3.2243 2.3775 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6549 4.3152 1.9123 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4309 4.1576 -0.4579 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8889 2.4090 -0.5906 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9932 3.5690 1.2929 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4240 1.8825 1.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0156 1.5720 -1.0926 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4556 2.0011 -0.1143 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0454 4.4628 -0.9523 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6898 3.7302 -1.9314 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6070 2.8689 -1.9466 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2654 2.0292 -2.7726 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7397 3.7390 -3.3359 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0598 -3.7133 -6.1408 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0398 -4.6460 -4.5612 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4661 -6.9296 -4.6567 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2700 -5.8580 -8.1688 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 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 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 2 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 25 49 1 0 49 50 1 0 50 51 1 0 51 52 2 0 51 53 1 0 51 54 1 0 1 55 1 0 1 56 1 0 1 57 1 0 2 58 1 0 2 59 1 0 3 60 1 0 3 61 1 0 4 62 1 0 4 63 1 0 5 64 1 0 5 65 1 0 6 66 1 0 7 67 1 0 8 68 1 0 8 69 1 0 9 70 1 0 10 71 1 0 11 72 1 0 11 73 1 0 12 74 1 0 13 75 1 0 14 76 1 0 14 77 1 0 15 78 1 0 16 79 1 0 17 80 1 0 17 81 1 0 18 82 1 0 18 83 1 0 19 84 1 0 19 85 1 0 20 86 1 0 20 87 1 0 21 88 1 0 21 89 1 0 25 90 1 6 26 91 1 0 26 92 1 0 30 93 1 0 30 94 1 0 31 95 1 0 31 96 1 0 32 97 1 0 32 98 1 0 33 99 1 0 33100 1 0 34101 1 0 34102 1 0 35103 1 0 35104 1 0 36105 1 0 36106 1 0 37107 1 0 37108 1 0 38109 1 0 38110 1 0 39111 1 0 40112 1 0 41113 1 0 41114 1 0 42115 1 0 43116 1 0 44117 1 0 44118 1 0 45119 1 0 45120 1 0 46121 1 0 46122 1 0 47123 1 0 47124 1 0 48125 1 0 48126 1 0 48127 1 0 49128 1 0 49129 1 0 53130 1 0 54131 1 0 M END