HMDB0115404 RDKit 3D PA(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/16:0) 119118 0 0 0 0 0 0 0 0999 V2000 13.4209 1.6641 3.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4685 0.6294 1.9072 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8671 0.3650 1.5368 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4033 0.5229 0.3783 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7065 1.0067 -0.8499 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8707 0.0150 -1.9233 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0449 -0.6726 -2.6232 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5919 -0.6791 -2.5564 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8702 0.0840 -1.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0511 1.0773 -1.9329 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7503 1.5465 -3.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4598 1.5260 -3.8682 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3620 1.0292 -3.3937 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1134 0.3547 -2.1279 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5245 -1.0182 -2.3637 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3266 -1.2682 -1.9010 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5197 -0.2525 -1.1583 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2945 -0.7887 0.1911 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1208 -0.9901 0.7377 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8580 -0.6987 0.0688 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0343 -1.9953 -0.0634 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7272 -1.6149 -0.7301 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2497 -2.3964 -0.6876 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6202 -0.4219 -1.3712 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5094 0.0676 -1.9933 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5816 0.3438 -1.0020 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8465 1.2097 0.0951 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8286 1.5723 1.0165 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1842 2.5059 2.2663 P 0 0 0 0 0 5 0 0 0 0 0 0 0.1594 3.0772 1.9057 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2155 3.7682 2.6797 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9532 1.5709 3.6665 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0861 -0.7141 -0.2661 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4238 -0.8525 0.0946 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1819 0.0679 -0.2898 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8064 -2.0329 0.8751 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2107 -1.7970 1.4407 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1997 -0.6105 2.3569 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5617 -0.3704 2.9469 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5709 -0.0962 1.8343 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9249 0.1703 2.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9330 0.4892 1.3196 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0676 -0.6383 0.3886 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9443 -0.6150 -0.7717 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4009 -0.4859 -0.7245 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9330 0.7808 -0.1723 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.4644 0.7586 -0.2904 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.1100 -0.3544 0.4565 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.6233 -0.2076 0.2292 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.0751 1.1195 0.7472 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4280 2.1368 3.1223 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5784 1.0949 4.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2290 2.3886 2.9641 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9285 1.1154 1.0907 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9532 -0.2636 2.2982 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5326 -0.0144 2.3520 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4752 0.2896 0.2399 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3235 1.9151 -1.2072 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6865 1.3083 -0.7223 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9787 -0.1655 -2.1678 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4994 -1.3829 -3.4113 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1461 -0.5814 -3.6037 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3258 -1.7974 -2.3581 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9210 -0.1393 -0.4971 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5842 1.6234 -1.0722 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5033 1.1950 -4.0319 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0223 2.6967 -3.2046 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3895 2.0109 -4.9196 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4646 1.1429 -4.0764 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0451 0.1132 -1.5256 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5084 0.9285 -1.4292 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0763 -1.7690 -2.8960 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9289 -2.2694 -2.0833 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7807 0.7750 -1.2581 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5103 -0.3156 -1.7350 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1706 -1.0476 0.8067 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0622 -1.4013 1.7608 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2874 -0.0230 0.8089 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8875 -0.1124 -0.8353 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7544 -2.3248 0.9577 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5648 -2.7618 -0.6233 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2278 1.0669 -2.4372 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8504 -0.5330 -2.8653 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3506 1.0642 -1.3880 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1674 0.4983 0.6073 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3605 2.0675 -0.3659 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7770 4.6343 2.5159 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1680 0.9559 3.5437 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1377 -2.1406 1.7523 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8621 -2.9618 0.2694 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5923 -2.6806 1.9779 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8277 -1.5260 0.5412 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9219 0.3417 1.8426 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4382 -0.7112 3.1680 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5732 0.4709 3.6654 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8935 -1.2772 3.5241 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1920 0.6711 1.1638 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6390 -1.0659 1.2899 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8660 1.0196 3.1399 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2520 -0.7547 2.9544 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4832 1.3546 0.7598 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8392 0.8333 1.8434 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0051 -0.8088 -0.0464 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3044 -1.6148 0.9556 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5253 0.1761 -1.5071 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7226 -1.5644 -1.3727 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8287 -0.5728 -1.7788 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8827 -1.3877 -0.2201 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6888 0.9598 0.8867 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5807 1.6467 -0.7515 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.6728 0.6224 -1.3844 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8160 1.7405 0.0828 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8106 -1.3568 0.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.9207 -0.2916 1.5584 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.8047 -0.2307 -0.8721 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.1651 -1.0393 0.7390 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.4247 1.5455 1.5352 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.1322 1.0701 1.1314 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.1208 1.8963 -0.0677 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 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 1 0 29 30 2 0 29 31 1 0 29 32 1 0 26 33 1 0 33 34 1 0 34 35 2 0 34 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 48 49 1 0 49 50 1 0 1 51 1 0 1 52 1 0 1 53 1 0 2 54 1 0 2 55 1 0 3 56 1 0 4 57 1 0 5 58 1 0 5 59 1 0 6 60 1 0 7 61 1 0 8 62 1 0 8 63 1 0 9 64 1 0 10 65 1 0 11 66 1 0 11 67 1 0 12 68 1 0 13 69 1 0 14 70 1 0 14 71 1 0 15 72 1 0 16 73 1 0 17 74 1 0 17 75 1 0 18 76 1 0 19 77 1 0 20 78 1 0 20 79 1 0 21 80 1 0 21 81 1 0 25 82 1 0 25 83 1 0 26 84 1 6 27 85 1 0 27 86 1 0 31 87 1 0 32 88 1 0 36 89 1 0 36 90 1 0 37 91 1 0 37 92 1 0 38 93 1 0 38 94 1 0 39 95 1 0 39 96 1 0 40 97 1 0 40 98 1 0 41 99 1 0 41100 1 0 42101 1 0 42102 1 0 43103 1 0 43104 1 0 44105 1 0 44106 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 50119 1 0 M END