HMDB0115093 RDKit 3D PA(20:1(11Z)/15:0) 120119 0 0 0 0 0 0 0 0999 V2000 14.0336 1.6141 0.7772 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5349 0.7935 -0.4014 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0531 0.9887 -0.5986 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6081 0.1621 -1.7647 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1159 0.2989 -2.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6831 -0.5331 -3.1628 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9153 -1.9946 -3.0995 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2150 -2.7458 -2.0261 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5350 -2.3421 -0.6653 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7089 -1.9444 0.2628 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2656 -1.8352 0.0881 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7239 -0.4160 0.2913 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0593 0.0987 1.6516 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5666 1.4686 1.8959 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1512 1.7859 2.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1670 1.4745 0.9729 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8228 2.0834 1.4257 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3657 1.5708 2.7329 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1632 0.0950 2.8151 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1424 -0.3799 1.8813 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1488 -0.1382 0.6512 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0553 -1.1553 2.2946 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9360 -1.6280 1.4642 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7068 -0.5502 0.7398 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3889 0.3029 1.8078 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2451 -0.4589 2.5988 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9985 0.4955 3.7740 P 0 0 0 0 0 5 0 0 0 0 0 0 -5.4049 0.0055 3.9428 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0031 2.0946 3.1683 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1185 0.4097 5.2127 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7206 -1.1068 -0.0624 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8198 -0.8005 -1.3812 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9677 0.0058 -1.8728 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8444 -1.3248 -2.3117 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6748 -2.4111 -1.7308 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4395 -2.0979 -0.5059 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4368 -0.9572 -0.6601 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1615 -0.7004 0.6203 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1712 0.3406 0.6961 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4691 0.2532 -0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4492 0.1038 -1.4862 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6854 0.2730 -2.2739 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8490 -0.5686 -2.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5321 -0.3669 -0.7191 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0151 1.0769 -0.5661 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9939 1.4062 -1.6944 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.4416 2.8309 -1.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9258 0.9656 1.6863 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3669 2.4975 0.8396 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0799 1.8721 0.5980 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0760 1.1493 -1.2973 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7307 -0.2853 -0.2291 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7867 2.0589 -0.7221 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4990 0.6214 0.3108 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1379 0.5479 -2.6803 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9431 -0.8699 -1.6464 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5225 0.2423 -1.1219 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0153 1.3857 -2.3894 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5780 -0.3561 -3.3264 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1826 -0.0828 -4.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0379 -2.2107 -3.0304 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5579 -2.4254 -4.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4642 -3.8458 -2.1877 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1257 -2.7099 -2.2784 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6192 -2.3913 -0.4016 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1730 -1.6791 1.2441 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7564 -2.4296 0.9078 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9084 -2.2647 -0.8553 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2478 0.2469 -0.4382 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6640 -0.4855 0.1314 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6199 -0.5822 2.4359 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1778 0.0606 1.7828 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0681 1.8267 2.8571 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0520 2.1935 1.1449 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0863 2.9185 2.1839 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8081 1.3606 3.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9339 0.3777 0.9657 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4051 1.9122 0.0131 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1057 1.8967 0.6264 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9484 3.2089 1.4827 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3423 2.0506 2.9093 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9591 1.9660 3.5978 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1531 -0.4010 2.6640 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8836 -0.1239 3.8872 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4497 -2.2566 0.6620 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6076 -2.3067 1.9931 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0806 0.0866 0.0823 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6288 0.7326 2.5043 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0201 1.0836 1.3255 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7050 2.1942 2.5011 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7832 0.2989 5.9605 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2847 -1.7507 -3.1747 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4356 -0.4753 -2.7342 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3117 -2.8109 -2.5638 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9838 -3.2598 -1.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0811 -3.0042 -0.2857 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8063 -1.9917 0.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7476 -0.0399 -0.7777 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9941 -0.9922 -1.5598 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6150 -1.7020 0.9574 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3695 -0.5620 1.4349 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6926 1.3068 0.3331 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3759 0.6069 1.7920 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1450 1.0453 0.3416 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9373 -0.7195 0.4226 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6319 0.6946 -1.9826 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0937 -0.9867 -1.6952 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4285 0.1856 -3.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9990 1.3899 -2.2582 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5596 -1.6803 -2.0539 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6115 -0.5101 -2.8551 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9804 -0.6405 0.1551 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4829 -1.0307 -0.7205 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1880 1.7917 -0.6570 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5673 1.1642 0.3739 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8644 0.6980 -1.6856 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4790 1.3575 -2.6891 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.1223 3.1005 -2.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.9119 2.9523 -0.5226 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5280 3.4640 -1.5504 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 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 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 1 0 27 28 2 0 27 29 1 0 27 30 1 0 24 31 1 0 31 32 1 0 32 33 2 0 32 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 1 48 1 0 1 49 1 0 1 50 1 0 2 51 1 0 2 52 1 0 3 53 1 0 3 54 1 0 4 55 1 0 4 56 1 0 5 57 1 0 5 58 1 0 6 59 1 0 6 60 1 0 7 61 1 0 7 62 1 0 8 63 1 0 8 64 1 0 9 65 1 0 10 66 1 0 11 67 1 0 11 68 1 0 12 69 1 0 12 70 1 0 13 71 1 0 13 72 1 0 14 73 1 0 14 74 1 0 15 75 1 0 15 76 1 0 16 77 1 0 16 78 1 0 17 79 1 0 17 80 1 0 18 81 1 0 18 82 1 0 19 83 1 0 19 84 1 0 23 85 1 0 23 86 1 0 24 87 1 6 25 88 1 0 25 89 1 0 29 90 1 0 30 91 1 0 34 92 1 0 34 93 1 0 35 94 1 0 35 95 1 0 36 96 1 0 36 97 1 0 37 98 1 0 37 99 1 0 38100 1 0 38101 1 0 39102 1 0 39103 1 0 40104 1 0 40105 1 0 41106 1 0 41107 1 0 42108 1 0 42109 1 0 43110 1 0 43111 1 0 44112 1 0 44113 1 0 45114 1 0 45115 1 0 46116 1 0 46117 1 0 47118 1 0 47119 1 0 47120 1 0 M END