HMDB0114943 RDKit 3D PA(18:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 123122 0 0 0 0 0 0 0 0999 V2000 -11.4454 2.5545 2.9138 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7721 1.8021 3.1434 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6034 0.3629 2.9451 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2620 -0.3934 2.0783 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2613 0.0883 1.1894 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2283 0.0670 -0.2599 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3278 -0.2874 -1.1139 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9982 -0.7906 -0.7031 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8036 -2.1960 -1.1322 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9009 -2.5038 -2.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9538 -1.7082 -2.7544 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8369 -0.2934 -2.7591 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8348 0.4490 -2.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5313 0.0626 -1.8582 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2018 -1.3235 -1.6157 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1948 -1.9114 -2.2872 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3419 -1.3310 -3.2815 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9334 -1.1966 -3.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2139 -1.4503 -1.9922 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6267 -1.9853 -0.7031 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3144 -0.9774 0.4099 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8726 -0.6665 0.4296 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0616 -1.4500 0.9431 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4529 0.4981 -0.1224 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1658 1.0229 -0.2060 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1049 2.3803 0.4775 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0900 3.0207 0.3750 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3707 2.5790 0.8210 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3763 1.4647 1.3587 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4687 3.4946 0.5845 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8265 3.1624 0.9662 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6027 2.0742 0.3899 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2782 0.6493 0.5666 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3159 0.2005 2.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6350 0.4824 2.6562 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8312 -0.1753 2.0247 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0633 0.2451 2.7497 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0256 0.8900 2.1634 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0006 1.2618 0.7492 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1785 0.7052 -0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2333 -0.7864 0.0748 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -1.3667 -0.7148 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7098 -0.8278 -0.2622 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0749 -1.0882 1.1552 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1760 -2.5646 1.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5577 -2.6969 2.9500 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2755 1.0910 -1.6473 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2862 -0.1994 -2.1456 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7189 -0.3283 -3.7506 P 0 0 0 0 0 5 0 0 0 0 0 0 -0.1958 -1.3590 -4.4359 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3092 -0.8944 -3.9393 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5511 1.1128 -4.6037 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.7085 3.6182 2.7561 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7766 2.4743 3.8032 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0048 2.1621 1.9904 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4808 2.3108 2.4698 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0592 1.9545 4.2249 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8428 -0.1224 3.5985 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0389 -1.4808 2.0913 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.2235 -0.5401 1.4588 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.6715 1.1135 1.5409 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.1923 0.4373 -0.7911 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5253 -0.2265 -2.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8374 -0.7255 0.4183 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2399 -0.0750 -1.0579 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4576 -2.9890 -0.6716 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8649 -3.6328 -2.2353 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2667 -1.9505 -3.8911 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9466 -2.2488 -2.8037 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7091 0.3093 -3.1724 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9742 1.5916 -2.4876 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7291 0.6080 -2.4565 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3702 0.6213 -0.8343 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7314 -1.9553 -0.8741 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0466 -2.9940 -2.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4790 -2.0225 -4.2285 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6921 -0.3422 -3.7013 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3347 -0.7752 -3.9019 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0924 -1.2577 -2.0352 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9456 -2.8544 -0.4686 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6274 -2.3127 -0.5397 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8846 -0.0466 0.2435 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6209 -1.3902 1.4044 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5155 0.2860 0.2928 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3418 2.2250 1.5692 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9053 3.0031 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4144 3.9057 -0.4936 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1950 4.4627 1.1625 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8351 3.0754 2.1345 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5014 4.1085 0.8836 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6842 2.2146 0.7766 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7681 2.2990 -0.7231 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3627 0.2843 0.1092 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1011 0.0614 0.0246 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1519 -0.8997 1.9853 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5118 0.6423 2.5916 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6054 0.1377 3.7251 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8140 1.5965 2.7641 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8756 -0.1492 0.9498 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7244 -1.2875 2.2868 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1306 -0.0109 3.8153 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9322 1.1939 2.7298 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1843 2.3948 0.7342 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0573 1.1548 0.2144 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0353 0.9537 -1.1271 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1289 1.1947 0.2606 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3777 -1.1016 1.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2988 -1.2293 -0.3218 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3833 -2.4636 -0.5516 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2788 -1.1048 -1.7904 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4986 -1.3458 -0.8869 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8111 0.2392 -0.5569 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3844 -0.6419 1.8987 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1016 -0.6492 1.3106 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1794 -3.0632 1.3456 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9659 -3.0466 0.8820 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6610 -2.7868 3.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0620 -3.5641 3.4329 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2049 -1.7888 3.4785 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3072 1.5438 -1.6668 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4357 1.7167 -2.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6953 -1.2349 -3.0949 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4105 0.8890 -5.5736 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 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 2 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 25 47 1 0 47 48 1 0 48 49 1 0 49 50 2 0 49 51 1 0 49 52 1 0 1 53 1 0 1 54 1 0 1 55 1 0 2 56 1 0 2 57 1 0 3 58 1 0 4 59 1 0 5 60 1 0 5 61 1 0 6 62 1 0 7 63 1 0 8 64 1 0 8 65 1 0 9 66 1 0 10 67 1 0 11 68 1 0 11 69 1 0 12 70 1 0 13 71 1 0 14 72 1 0 14 73 1 0 15 74 1 0 16 75 1 0 17 76 1 0 17 77 1 0 18 78 1 0 19 79 1 0 20 80 1 0 20 81 1 0 21 82 1 0 21 83 1 0 25 84 1 1 26 85 1 0 26 86 1 0 30 87 1 0 30 88 1 0 31 89 1 0 31 90 1 0 32 91 1 0 32 92 1 0 33 93 1 0 33 94 1 0 34 95 1 0 34 96 1 0 35 97 1 0 35 98 1 0 36 99 1 0 36100 1 0 37101 1 0 38102 1 0 39103 1 0 39104 1 0 40105 1 0 40106 1 0 41107 1 0 41108 1 0 42109 1 0 42110 1 0 43111 1 0 43112 1 0 44113 1 0 44114 1 0 45115 1 0 45116 1 0 46117 1 0 46118 1 0 46119 1 0 47120 1 0 47121 1 0 51122 1 0 52123 1 0 M END