HMDB0263475 RDKit 3D PA(17:0/20:3(8Z,11Z,14Z)-O(5,6)) 121121 0 0 0 0 0 0 0 0999 V2000 -11.3326 -4.7883 -2.8370 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8444 -3.8702 -1.7480 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6935 -2.9943 -1.3076 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0964 -2.0421 -0.2206 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2358 -1.1051 -0.6524 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7862 -0.3363 -1.8042 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7179 0.9399 -1.9062 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0358 2.0126 -1.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5620 1.7906 0.3192 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0370 2.1444 1.4774 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7671 2.8649 1.6276 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7988 2.0784 2.4082 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6262 1.7428 1.9533 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0284 2.0481 0.6365 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6372 0.7626 -0.0698 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0346 1.0632 -1.4200 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2867 0.3664 -0.3483 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0533 1.0813 0.0791 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8555 1.2079 1.5567 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6235 1.9962 1.8863 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3458 1.4404 1.4344 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2410 0.3449 0.8774 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2192 2.1975 1.6556 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0999 1.9161 1.3478 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9953 2.0189 2.5688 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3322 1.8244 2.3343 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9800 0.7215 1.8380 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3006 -0.2736 1.5424 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4464 0.7130 1.6591 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9875 -0.5336 1.0733 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4772 -0.8375 -0.2959 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1269 -2.0947 -0.8573 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6572 -1.9357 -0.9489 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0350 -0.8323 -1.8487 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4481 -0.4600 -2.0282 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4162 -1.4399 -2.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7236 -2.6394 -1.7003 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2603 -2.2389 -0.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5142 -1.4430 -0.5782 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0904 -1.0283 0.7722 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3510 -0.2284 0.5998 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4811 -0.9098 -0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0880 -2.0843 0.5972 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2650 -3.2693 0.8853 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6226 2.8829 0.2922 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5659 4.2019 0.6834 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1871 5.1306 -0.5886 P 0 0 0 0 0 5 0 0 0 0 0 0 2.2775 4.3636 -1.3380 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0542 5.4320 -1.6764 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8877 6.5537 -0.0338 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.2080 -5.1399 -3.4285 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6494 -4.2429 -3.5177 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8204 -5.6750 -2.3865 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2248 -4.4309 -0.8904 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6121 -3.1966 -2.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2356 -2.4329 -2.1286 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9042 -3.6568 -0.8485 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2384 -1.4130 0.0403 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4539 -2.5646 0.6930 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4752 -0.5570 0.2502 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1438 -1.7298 -0.8818 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4749 -0.9680 -2.6953 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3232 1.2873 -2.9248 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7941 2.6797 -1.5594 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1634 2.7441 -0.9157 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5703 1.3029 0.4321 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5882 1.8841 2.4162 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9905 3.7690 2.3362 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3606 3.2773 0.7077 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0448 1.7379 3.4372 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9884 1.1383 2.6523 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7701 2.5929 -0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2004 2.7543 0.7780 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4531 0.0729 -0.2659 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1328 -0.6827 -0.6922 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9779 2.1090 -0.3949 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1660 0.5501 -0.3402 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7364 1.5501 2.1253 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6557 0.1695 2.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7859 3.0247 1.4312 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5944 2.2412 2.9943 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 0.9137 0.8887 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8668 3.0104 3.0702 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5750 1.2915 3.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9458 0.9073 2.6567 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7296 1.5520 0.9518 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7488 -1.3679 1.7876 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1102 -0.4054 1.0152 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3867 -1.0776 -0.2725 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6043 -0.0215 -0.9941 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7722 -2.2023 -1.9005 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8784 -3.0024 -0.3082 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1392 -1.9341 0.0281 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9512 -2.9018 -1.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6211 -1.0602 -2.8754 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4950 0.1032 -1.4717 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8200 0.0385 -1.0674 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4772 0.4256 -2.7405 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3986 -0.9634 -2.8353 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0144 -1.8293 -3.5146 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0351 -3.4589 -1.7002 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6706 -3.0922 -2.1976 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5483 -3.1763 0.2122 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5110 -1.6874 0.2552 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1841 -2.0219 -1.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2097 -0.4692 -1.0503 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1708 -1.8718 1.4817 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2863 -0.3734 1.2241 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0596 0.6320 -0.0793 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6283 0.2963 1.5489 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1915 -1.1033 -1.1198 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3063 -0.1394 -0.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9361 -2.4195 -0.0862 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6551 -1.8146 1.5414 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9283 -4.1887 0.7610 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9411 -3.3582 1.9488 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4479 -3.4544 0.1677 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0106 2.6883 -0.6350 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6792 2.6298 0.0704 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8007 5.9111 -1.2381 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7209 6.3442 0.4690 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 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 1 0 21 22 2 0 21 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 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 24 45 1 0 45 46 1 0 46 47 1 0 47 48 2 0 47 49 1 0 47 50 1 0 17 15 1 0 1 51 1 0 1 52 1 0 1 53 1 0 2 54 1 0 2 55 1 0 3 56 1 0 3 57 1 0 4 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 17 75 1 0 18 76 1 0 18 77 1 0 19 78 1 0 19 79 1 0 20 80 1 0 20 81 1 0 24 82 1 6 25 83 1 0 25 84 1 0 29 85 1 0 29 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 37102 1 0 38103 1 0 38104 1 0 39105 1 0 39106 1 0 40107 1 0 40108 1 0 41109 1 0 41110 1 0 42111 1 0 42112 1 0 43113 1 0 43114 1 0 44115 1 0 44116 1 0 44117 1 0 45118 1 0 45119 1 0 49120 1 0 50121 1 0 M END