HMDB0115444 RDKit 3D PA(24:0/20:4(8Z,11Z,14Z,17Z)) 141140 0 0 0 0 0 0 0 0999 V2000 -17.4244 5.3382 0.3416 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.2455 4.0346 0.0657 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.3597 3.3844 1.3627 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.9515 2.1938 1.6743 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.2867 1.1355 0.9205 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.0502 1.3710 -0.4709 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.8807 1.4512 -1.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.5265 1.3509 -0.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2268 1.1481 0.8633 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6484 0.1635 1.5005 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1241 -1.0770 0.9470 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2487 -1.3740 -0.4617 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2959 -1.5833 -1.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8315 -1.5586 -1.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1217 -0.5115 -1.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6705 -0.3136 -1.6092 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7043 -1.3791 -1.9206 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7106 -2.6284 -1.1409 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4453 -2.4731 0.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0837 -1.9728 0.6172 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7390 -1.7182 1.7920 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1992 -1.7939 -0.4112 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8952 -1.3505 -0.2061 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6195 -0.0100 -0.8925 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2978 0.3685 -0.7627 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5887 0.5940 0.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1483 0.4702 1.4937 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1382 0.9862 0.3377 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6496 -0.2956 0.4336 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1269 -0.1354 0.3328 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7708 0.7269 1.3722 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2790 0.7854 1.0874 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8782 -0.5760 1.1431 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4093 -0.5503 0.8366 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8347 -1.9652 0.9358 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1717 -2.4166 0.6145 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3921 -1.9434 1.2747 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7106 -0.5127 1.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0464 -0.1313 1.7237 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1723 -0.9489 1.1651 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3057 -0.7451 -0.3317 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3702 -1.5765 -0.9254 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7580 -1.4744 -0.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5258 -0.2209 -0.6327 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0971 0.9946 0.0684 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0541 2.1517 -0.2887 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4598 1.9217 0.0943 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4316 2.9969 -0.2594 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2501 4.3470 0.2997 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0155 5.0912 -0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9200 -2.3979 -0.6663 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1150 -3.5647 0.0382 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0076 -4.7439 -0.4955 P 0 0 0 0 0 5 0 0 0 0 0 0 -0.8067 -4.7625 0.3888 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4978 -4.4098 -2.0780 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7655 -6.2509 -0.4218 O 0 0 0 0 0 0 0 0 0 0 0 0 -16.6284 5.0327 1.0491 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.0582 5.7573 -0.6029 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.0755 6.0486 0.9046 H 0 0 0 0 0 0 0 0 0 0 0 0 -19.2660 4.4768 -0.1935 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.7995 3.5531 -0.7672 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.8580 3.9661 2.2098 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.1645 1.9285 2.7891 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.4383 0.7772 1.5424 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.0853 0.2558 0.9972 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.9430 1.4435 -1.1767 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.9266 1.6423 -2.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9129 0.7288 -1.1902 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0510 2.4168 -0.8271 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5172 2.0084 1.5441 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5269 0.2594 2.6195 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6829 -1.9442 1.4774 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0698 -1.2793 1.3181 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2798 -1.4703 -0.8709 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5332 -1.7987 -2.3798 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4824 -2.5753 -1.3878 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6663 -1.5542 0.0473 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3015 -0.7043 -2.9075 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6199 0.5025 -1.6736 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4235 0.0368 -0.5557 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4202 0.6214 -2.2344 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7901 -1.6348 -3.0442 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6770 -0.9123 -1.8490 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5094 -3.3464 -1.2784 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7474 -3.2158 -1.4982 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5326 -3.4567 0.8312 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2014 -1.8053 0.8159 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7536 -1.2261 0.9019 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9035 -0.0905 -1.9573 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2978 0.7187 -0.3917 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1149 1.6719 1.1623 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0184 1.5083 -0.6155 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2594 -0.9583 -0.3864 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4085 -0.8448 1.3882 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4489 0.2227 -0.6850 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5420 -1.1899 0.3753 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6471 0.2856 2.3917 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3954 1.7525 1.3429 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7318 1.3928 1.9166 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4316 1.2547 0.1113 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6883 -1.1163 2.0719 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4719 -1.1737 0.2733 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8028 0.0804 1.6888 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6218 -0.0202 -0.0842 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5187 -2.3064 1.9809 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1060 -2.5508 0.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2925 -2.3105 -0.5409 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1393 -3.5731 0.6600 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2583 -2.5678 0.8818 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3754 -2.1970 2.3755 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6799 -0.2478 0.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9820 0.1396 1.5743 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9447 -0.3174 2.7930 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2223 0.9213 1.4974 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1085 -2.0249 1.3597 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1089 -0.5366 1.6569 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3206 -1.2024 -0.7340 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2367 0.2866 -0.6644 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3395 -1.4105 -2.0437 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0598 -2.6675 -0.7804 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3456 -2.2619 -1.0764 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8860 -1.8922 0.5762 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6824 0.0225 -1.7209 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5969 -0.4314 -0.2863 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1377 0.8697 1.1978 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1079 1.3981 -0.1327 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9421 2.3369 -1.3643 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6034 3.0499 0.2344 H 0 0 0 0 0 0 0 0 0 0 0 0 17.8667 0.9368 -0.2557 H 0 0 0 0 0 0 0 0 0 0 0 0 17.5221 1.8221 1.2285 H 0 0 0 0 0 0 0 0 0 0 0 0 19.4782 2.6662 0.0231 H 0 0 0 0 0 0 0 0 0 0 0 0 18.3909 3.0912 -1.3861 H 0 0 0 0 0 0 0 0 0 0 0 0 18.3385 4.3521 1.4231 H 0 0 0 0 0 0 0 0 0 0 0 0 19.1376 4.9583 -0.0423 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2949 5.1796 0.7637 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3276 6.1666 -0.2811 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5637 4.7295 -1.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0344 -2.5772 -1.7648 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8853 -2.0130 -0.5176 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2714 -4.6245 -2.6815 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2977 -6.8801 0.1911 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 1 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 48 49 1 0 49 50 1 0 23 51 1 0 51 52 1 0 52 53 1 0 53 54 2 0 53 55 1 0 53 56 1 0 1 57 1 0 1 58 1 0 1 59 1 0 2 60 1 0 2 61 1 0 3 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 15 79 1 0 16 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 23 88 1 1 24 89 1 0 24 90 1 0 28 91 1 0 28 92 1 0 29 93 1 0 29 94 1 0 30 95 1 0 30 96 1 0 31 97 1 0 31 98 1 0 32 99 1 0 32100 1 0 33101 1 0 33102 1 0 34103 1 0 34104 1 0 35105 1 0 35106 1 0 36107 1 0 36108 1 0 37109 1 0 37110 1 0 38111 1 0 38112 1 0 39113 1 0 39114 1 0 40115 1 0 40116 1 0 41117 1 0 41118 1 0 42119 1 0 42120 1 0 43121 1 0 43122 1 0 44123 1 0 44124 1 0 45125 1 0 45126 1 0 46127 1 0 46128 1 0 47129 1 0 47130 1 0 48131 1 0 48132 1 0 49133 1 0 49134 1 0 50135 1 0 50136 1 0 50137 1 0 51138 1 0 51139 1 0 55140 1 0 56141 1 0 M END