HMDB0115291 RDKit 3D PA(22:1(13Z)/22:5(4Z,7Z,10Z,13Z,16Z)) 137136 0 0 0 0 0 0 0 0999 V2000 18.4113 -2.2358 -0.6375 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0802 -1.5062 -0.3718 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1532 -0.1391 -0.9753 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8887 0.6212 -0.7225 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7132 -0.0779 -1.3137 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8735 -0.2224 -2.7604 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0270 0.3033 -3.5962 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8068 1.0991 -3.3023 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6593 0.4408 -3.9034 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6054 0.0180 -3.3307 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1374 0.0109 -1.9711 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8629 0.5403 -0.8602 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2676 -0.1224 0.1972 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0150 -1.5543 0.3866 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2294 -1.8184 1.6197 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0413 -2.3864 1.6577 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3451 -2.8305 0.4683 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0651 -2.2601 0.0935 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4022 -1.2989 0.6856 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7764 -0.5463 1.8717 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8324 -0.6837 3.0485 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4696 -0.2060 2.7861 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6584 -0.2576 3.7664 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9617 0.2934 1.6123 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6127 0.7388 1.4975 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8229 -0.0027 0.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5363 0.5848 0.4562 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5377 0.2058 -0.3239 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3710 -0.7509 -1.1214 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8619 0.9325 -0.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5910 0.2487 0.9235 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9187 0.8239 1.2389 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8993 0.7791 0.1201 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2266 1.4112 0.4904 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9237 0.8022 1.6356 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3282 -0.6008 1.5916 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2132 -1.1531 0.5713 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5899 -0.6101 0.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7687 0.7763 -0.0542 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2937 1.0129 -0.1232 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9007 0.8356 1.2019 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8048 -0.0494 1.4433 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3401 -0.9780 0.4599 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.8367 -0.7420 0.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.1634 0.6395 -0.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.6648 0.7934 -0.1815 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.3238 -0.1839 -1.1124 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.8376 0.0326 -1.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.4521 -0.9696 -2.0599 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.9593 -0.7277 -2.0736 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6317 2.2097 1.1412 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2980 2.9454 2.1487 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3292 4.5853 1.7749 P 0 0 0 0 0 5 0 0 0 0 0 0 3.1009 5.4239 3.0379 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7573 5.0448 0.9938 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0436 5.0046 0.7290 O 0 0 0 0 0 0 0 0 0 0 0 0 19.1979 -1.5038 -0.3577 H 0 0 0 0 0 0 0 0 0 0 0 0 18.4299 -2.5463 -1.6823 H 0 0 0 0 0 0 0 0 0 0 0 0 18.4180 -3.1311 0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8746 -1.4260 0.6972 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3179 -2.1576 -0.8569 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3139 -0.2483 -2.0845 H 0 0 0 0 0 0 0 0 0 0 0 0 18.0583 0.4215 -0.6304 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7844 0.7716 0.3794 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0389 1.6425 -1.1491 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6542 -1.1025 -0.8635 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7482 0.3924 -1.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7378 -0.8024 -3.1612 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2296 0.1467 -4.6736 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9667 2.0501 -3.9346 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7455 1.4714 -2.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7385 0.2984 -5.0246 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8607 -0.4697 -4.0594 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8072 -1.0501 -1.7101 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0685 0.5005 -2.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0998 1.6235 -0.8252 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8279 0.3800 1.0063 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7493 -2.1381 -0.4710 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0652 -1.9824 0.6660 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6789 -1.5092 2.5854 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5745 -2.5452 2.6818 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1080 -3.9492 0.6742 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9803 -2.8718 -0.4493 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5461 -2.6792 -0.8258 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4126 -1.0364 0.1939 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5499 0.5702 1.5444 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8232 -0.4561 2.1238 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8090 -1.7651 3.3711 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2096 -0.1361 3.9352 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1131 0.6010 2.4899 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3328 0.1496 -0.5487 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8011 -1.0840 0.6056 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6035 1.9741 0.0124 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3740 0.7789 -1.1581 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8954 0.2830 1.7955 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6445 -0.8394 0.6601 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3197 0.2529 2.1052 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7475 1.9057 1.5146 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0241 -0.2805 -0.1977 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4294 1.2947 -0.7422 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8452 1.5804 -0.4150 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9431 2.4605 0.8179 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1659 0.9394 2.5159 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7470 1.4424 2.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7834 -0.9157 2.5974 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3574 -1.2122 1.6459 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7063 -1.3157 -0.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3975 -2.2477 0.8690 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1284 -1.2753 -0.3262 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1173 -0.7583 1.3907 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3865 1.5975 0.5169 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3386 0.8636 -1.0819 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7641 0.5190 -0.9590 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3755 2.1200 -0.3464 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5641 1.4984 2.0333 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2118 -0.1197 2.4682 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2725 -2.0100 0.9330 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8250 -1.0799 -0.4878 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.2329 -1.5183 -0.3522 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.2611 -0.8843 1.3529 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.6792 0.9178 -1.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.7708 1.3616 0.6326 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.9073 1.8546 -0.4712 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.1171 0.6716 0.8235 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.1901 -1.2278 -0.7761 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.9312 -0.1067 -2.1413 H 0 0 0 0 0 0 0 0 0 0 0 0 -19.2647 -0.0782 -0.1232 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.9767 1.0476 -1.5416 H 0 0 0 0 0 0 0 0 0 0 0 0 -19.2717 -2.0193 -1.7453 H 0 0 0 0 0 0 0 0 0 0 0 0 -19.1111 -0.8487 -3.1034 H 0 0 0 0 0 0 0 0 0 0 0 0 -21.3964 -1.1659 -2.9851 H 0 0 0 0 0 0 0 0 0 0 0 0 -21.4455 -1.1884 -1.1960 H 0 0 0 0 0 0 0 0 0 0 0 0 -21.1284 0.3719 -2.0407 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6175 2.6176 0.9652 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2032 2.4048 0.2126 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3365 5.4536 1.7078 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2136 4.7932 1.2444 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 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 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 2 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 48 49 1 0 49 50 1 0 25 51 1 0 51 52 1 0 52 53 1 0 53 54 2 0 53 55 1 0 53 56 1 0 1 57 1 0 1 58 1 0 1 59 1 0 2 60 1 0 2 61 1 0 3 62 1 0 3 63 1 0 4 64 1 0 4 65 1 0 5 66 1 0 5 67 1 0 6 68 1 0 7 69 1 0 8 70 1 0 8 71 1 0 9 72 1 0 10 73 1 0 11 74 1 0 11 75 1 0 12 76 1 0 13 77 1 0 14 78 1 0 14 79 1 0 15 80 1 0 16 81 1 0 17 82 1 0 17 83 1 0 18 84 1 0 19 85 1 0 20 86 1 0 20 87 1 0 21 88 1 0 21 89 1 0 25 90 1 1 26 91 1 0 26 92 1 0 30 93 1 0 30 94 1 0 31 95 1 0 31 96 1 0 32 97 1 0 32 98 1 0 33 99 1 0 33100 1 0 34101 1 0 34102 1 0 35103 1 0 35104 1 0 36105 1 0 36106 1 0 37107 1 0 37108 1 0 38109 1 0 38110 1 0 39111 1 0 39112 1 0 40113 1 0 40114 1 0 41115 1 0 42116 1 0 43117 1 0 43118 1 0 44119 1 0 44120 1 0 45121 1 0 45122 1 0 46123 1 0 46124 1 0 47125 1 0 47126 1 0 48127 1 0 48128 1 0 49129 1 0 49130 1 0 50131 1 0 50132 1 0 50133 1 0 51134 1 0 51135 1 0 55136 1 0 56137 1 0 M END