HMDB0264393 RDKit 3D PA(18:3(10,12,15)-OH(9)/18:4(6Z,9Z,12Z,15Z)) 112111 0 0 0 0 0 0 0 0999 V2000 -10.5955 -3.0149 0.8413 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7231 -2.3380 1.6041 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8351 -2.0124 0.6934 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2330 -0.7863 0.5146 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6629 0.4203 1.1641 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1506 1.3051 0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9254 1.6922 -0.0471 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8314 1.2786 0.8558 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1897 2.4214 1.5134 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9712 2.7803 1.3965 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8867 2.1995 0.6039 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0906 1.0968 -0.2726 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5352 -0.0686 -0.2783 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5576 -0.7302 0.4941 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7023 -0.2484 1.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6291 0.7371 1.2764 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5988 0.3083 0.2786 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8290 -0.8941 0.6097 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9824 -1.5807 1.6347 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8599 -1.2941 -0.2856 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0158 -2.3821 -0.2127 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4534 -2.0993 -0.2487 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8933 -1.4307 -1.3804 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5251 -0.1449 -1.6952 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7609 0.5266 -0.9595 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0195 0.4942 -2.9181 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3796 1.1376 -2.6996 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3136 2.1683 -1.6208 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6459 2.8131 -1.4258 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7554 1.8488 -1.0519 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4956 1.1125 0.2261 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3766 1.9751 1.4349 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6078 2.7534 1.7902 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3141 3.5343 2.9369 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7707 1.8758 2.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5766 1.3397 1.2147 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7121 0.4763 1.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4994 -0.0456 0.6585 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6608 -0.9260 0.9832 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9347 -0.3353 0.4778 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7020 -0.9490 -0.4008 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9717 -0.4352 -0.9502 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0799 -1.4066 -0.6157 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3062 -3.2496 -1.4473 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6435 -3.6212 -1.3752 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0967 -4.5634 -2.7042 P 0 0 0 0 0 5 0 0 0 0 0 0 -1.6874 -5.9922 -2.4606 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7705 -4.5022 -2.8452 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3326 -4.0361 -4.1175 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.6675 -2.6216 -0.2149 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6016 -2.6891 1.2181 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6624 -4.1026 0.8268 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3749 -1.5551 2.2626 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1127 -3.1541 2.2908 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3069 -2.8736 0.1755 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0668 -0.6062 -0.1784 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6087 0.9952 1.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0329 0.2567 2.0086 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8843 1.6792 -0.6329 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6479 2.3616 -0.8797 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3577 0.7100 1.7250 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1898 0.4788 0.4721 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8440 3.0351 2.1850 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6710 3.6895 1.9986 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0846 1.9315 1.3393 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4067 3.1020 0.0746 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8366 1.2989 -1.1172 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9611 -0.7228 -1.1432 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7951 -1.2393 -0.2555 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9892 -1.7445 0.9135 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1629 -1.1405 2.0710 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2703 0.1428 2.4706 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9713 1.7396 0.9912 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0813 0.8975 2.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0206 0.1521 -0.7376 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8746 1.1747 0.2042 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2208 -2.9942 0.7177 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9901 -3.0756 -0.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -1.5003 0.6368 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3462 1.3265 -3.2117 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0406 -0.2168 -3.7593 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7172 1.5435 -3.6512 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1022 0.3339 -2.3889 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6021 2.9780 -1.9245 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8923 1.7524 -0.6705 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5754 3.6546 -0.6992 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9410 3.2802 -2.3900 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8603 1.1197 -1.8705 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6756 2.4996 -1.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2230 0.2926 0.3018 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4938 0.6163 0.0956 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5925 2.7507 1.1833 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9451 1.4030 2.2601 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8557 3.4436 0.9825 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8725 3.2030 3.6818 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9772 1.6502 3.1347 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4251 1.5249 0.1751 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9440 0.2381 2.6129 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2671 0.1927 -0.3723 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5060 -1.9252 0.5567 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7241 -0.9551 2.0914 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2344 0.6236 0.8432 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3730 -1.9277 -0.7578 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9203 -0.2811 -2.0528 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2511 0.5410 -0.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8118 -1.4968 -1.4568 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6090 -2.4119 -0.4506 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5673 -1.0898 0.3196 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0344 -2.7354 -2.3687 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2845 -4.1799 -1.3055 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1342 -3.5848 -2.8971 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3414 -3.0262 -4.1303 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 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 26 27 1 0 27 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 33 35 1 0 35 36 2 0 36 37 1 0 37 38 2 0 38 39 1 0 39 40 1 0 40 41 2 0 41 42 1 0 42 43 1 0 21 44 1 0 44 45 1 0 45 46 1 0 46 47 2 0 46 48 1 0 46 49 1 0 1 50 1 0 1 51 1 0 1 52 1 0 2 53 1 0 2 54 1 0 3 55 1 0 4 56 1 0 5 57 1 0 5 58 1 0 6 59 1 0 7 60 1 0 8 61 1 0 8 62 1 0 9 63 1 0 10 64 1 0 11 65 1 0 11 66 1 0 12 67 1 0 13 68 1 0 14 69 1 0 14 70 1 0 15 71 1 0 15 72 1 0 16 73 1 0 16 74 1 0 17 75 1 0 17 76 1 0 21 77 1 1 22 78 1 0 22 79 1 0 26 80 1 0 26 81 1 0 27 82 1 0 27 83 1 0 28 84 1 0 28 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 32 92 1 0 32 93 1 0 33 94 1 0 34 95 1 0 35 96 1 0 36 97 1 0 37 98 1 0 38 99 1 0 39100 1 0 39101 1 0 40102 1 0 41103 1 0 42104 1 0 42105 1 0 43106 1 0 43107 1 0 43108 1 0 44109 1 0 44110 1 0 48111 1 0 49112 1 0 M END