HMDB0009114 RDKit 3D PE(18:2(9Z,12Z)/P-16:0) 122121 0 0 0 0 0 0 0 0999 V2000 15.6621 1.7407 0.4463 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7765 2.5268 1.6944 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5346 3.1180 2.2423 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4543 2.2256 2.6991 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8543 1.3648 1.6527 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7336 0.5267 2.1929 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5261 0.6388 1.7320 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1045 1.5644 0.6648 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5754 0.7558 -0.4541 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3509 0.8903 -0.8975 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3714 1.8203 -0.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1546 1.0281 0.1134 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5364 0.2302 -1.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0954 1.1038 -2.1288 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0664 2.0843 -1.7051 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8342 1.3856 -1.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7343 2.3620 -0.8208 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5700 1.5533 -0.4052 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3577 1.2965 0.7900 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2809 1.0837 -1.3709 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4229 0.3130 -1.1997 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2043 -1.0033 -0.4948 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1961 -1.8883 -1.1992 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1292 -3.0628 -0.4594 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9648 -4.1600 -1.1474 P 0 0 0 0 0 5 0 0 0 0 0 0 1.3768 -3.5922 -2.4986 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3000 -4.3994 -0.1671 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1444 -5.6170 -1.4390 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1096 -6.2934 -0.2521 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8557 -7.5845 -0.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1456 -7.3172 -1.1393 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4819 -1.6539 -0.4594 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5093 -0.9742 0.1802 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6019 -0.6321 -0.5384 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6602 -0.9890 -1.9472 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7523 -1.8609 -2.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1456 -1.4189 -2.3264 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7288 -1.1212 -0.9774 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7065 -2.2609 -0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1146 -2.0741 1.3626 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4491 -1.5794 1.6849 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8684 -0.2179 1.2994 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2980 0.0903 1.8266 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5667 1.5215 1.3362 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9012 2.0317 1.7535 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1142 3.4317 1.2348 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0619 4.3698 1.7606 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3632 5.7547 1.1878 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8052 0.6480 0.6619 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5132 2.0435 -0.2725 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7705 1.8959 -0.1711 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2518 1.8646 2.4947 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5629 3.3465 1.5566 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1121 3.8378 1.4603 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8212 3.8318 3.0954 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8856 1.5266 3.4953 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6775 2.8191 3.2591 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6424 1.8677 0.7295 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6515 0.5863 1.3934 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9574 -0.1921 2.9972 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7550 -0.0179 2.1842 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8884 2.2111 0.2514 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3302 2.2830 1.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2574 -0.0033 -0.9376 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0798 0.2171 -1.7548 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0585 2.4830 -1.2257 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6288 2.4865 0.4314 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3918 1.6684 0.5538 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5161 0.3106 0.8671 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2464 -0.5264 -1.4304 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7113 -0.3592 -0.5820 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6017 0.4378 -2.8995 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9574 1.5813 -2.6440 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4074 2.7663 -0.8947 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8559 2.7608 -2.5718 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4264 0.8046 -2.0794 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0187 0.6682 -0.4144 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4521 2.9246 -1.7262 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0723 3.0798 -0.0362 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7878 0.0472 -2.2334 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2497 0.8321 -0.6803 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9219 -0.8675 0.5711 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5672 -2.1462 -2.2056 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8004 -1.4333 -1.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0652 -4.9726 0.5908 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7940 -6.5279 0.3407 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7837 -5.6646 0.3970 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3155 -8.2877 -1.1382 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0987 -8.0760 0.4635 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0774 -7.3569 -2.1584 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8622 -7.9840 -0.8060 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5067 -0.6921 1.2213 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3690 -0.1085 -0.0476 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6633 -1.4217 -2.2916 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6738 -0.0011 -2.5169 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5705 -2.8816 -1.9788 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5457 -2.0505 -3.5246 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8062 -2.1058 -2.9029 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2247 -0.4429 -2.9000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5601 -0.1299 -0.5682 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8712 -1.0482 -1.2692 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6316 -2.6722 -0.0504 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3142 -3.1389 -0.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0382 -3.1283 1.8380 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3000 -1.4967 1.9313 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6468 -1.7343 2.8053 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2157 -2.3227 1.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9635 -0.0790 0.2241 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2110 0.5341 1.7878 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2891 0.1019 2.9226 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0000 -0.6084 1.3608 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5124 1.4365 0.2128 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7204 2.1415 1.6408 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9435 2.0677 2.8813 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6945 1.3846 1.3493 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1368 3.7824 1.4647 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9514 3.3754 0.1247 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0453 4.1023 1.4067 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0307 4.3844 2.8607 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7672 5.6635 0.1648 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1055 6.2381 1.8196 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4040 6.3240 1.0904 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 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 25 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 22 32 1 0 32 33 1 0 33 34 2 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 1 49 1 0 1 50 1 0 1 51 1 0 2 52 1 0 2 53 1 0 3 54 1 0 3 55 1 0 4 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 12 69 1 0 13 70 1 0 13 71 1 0 14 72 1 0 14 73 1 0 15 74 1 0 15 75 1 0 16 76 1 0 16 77 1 0 17 78 1 0 17 79 1 0 21 80 1 0 21 81 1 0 22 82 1 1 23 83 1 0 23 84 1 0 27 85 1 0 29 86 1 0 29 87 1 0 30 88 1 0 30 89 1 0 31 90 1 0 31 91 1 0 33 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 48120 1 0 48121 1 0 48122 1 0 M END