HMDB0267053 RDKit 3D PA(a-17:0/18:2(10E,12Z)+=O(9)) 117116 0 0 0 0 0 0 0 0999 V2000 -13.3250 -3.3633 -0.1582 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0856 -3.1788 1.3169 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0810 -1.7653 1.7399 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1476 -0.8366 1.1042 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6732 -1.0276 1.1878 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0922 -2.2063 0.5756 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1888 -2.1849 -0.3992 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6915 -0.9532 -0.9480 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7726 -1.0368 -1.9352 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1849 0.1135 -2.5802 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3377 -0.0968 -3.4851 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5580 1.5069 -2.1984 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7775 2.5224 -2.9452 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3197 2.5938 -2.7779 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7662 3.0403 -1.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0239 2.4037 -0.2170 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6703 0.9940 0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2620 0.5674 -0.1562 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2640 1.2041 0.6963 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4978 2.1719 1.4395 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9672 0.7159 0.6960 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0429 1.3380 1.5249 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1739 1.7982 0.7192 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0001 0.9152 0.0667 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0181 0.1287 0.5036 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3327 0.2119 1.7299 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7309 -0.7915 -0.4038 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8678 -0.3413 -1.8014 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6570 0.8790 -2.0762 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2272 2.1561 -1.4646 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1989 3.2358 -1.9473 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6093 2.9967 -1.5344 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8243 2.9619 -0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2683 2.7535 0.2711 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8225 1.4616 -0.2524 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1325 0.2656 0.3227 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6962 -1.0041 -0.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1542 -1.1189 0.1008 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6486 -2.4592 -0.4544 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8638 -3.5522 0.2024 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1254 -2.5249 -0.0935 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3282 -2.4560 1.3966 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3331 0.3488 2.6362 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6827 -0.8567 2.0817 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0123 -2.0734 3.1660 P 0 0 0 0 0 5 0 0 0 0 0 0 0.2115 -3.2973 2.7131 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5293 -1.6861 4.7421 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6453 -2.4584 3.1220 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.3777 -3.0362 -0.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6698 -2.7470 -0.7936 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2043 -4.4177 -0.4466 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0287 -3.6386 1.8172 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2871 -3.7565 1.7434 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9639 -1.7246 2.8665 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1267 -1.3544 1.5656 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4179 0.2163 1.4853 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4330 -0.7205 0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3087 -0.8900 2.2555 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2343 -0.1094 0.6849 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3765 -3.1993 0.9263 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8409 -3.1433 -0.7649 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9575 0.0424 -0.6741 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4669 -2.0438 -2.2509 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6154 1.5786 -1.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6291 1.6106 -2.5714 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2500 3.5266 -2.6809 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0315 2.4067 -4.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9617 3.3469 -3.5725 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8601 1.6354 -3.1540 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0664 4.1507 -1.3793 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6166 3.1744 -1.6029 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3987 3.0036 0.5527 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0549 2.5678 0.1949 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9189 0.7855 1.1176 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3556 0.2598 -0.4955 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8988 0.6540 -1.2112 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2410 -0.5486 0.0282 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4568 2.2456 1.9958 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7438 2.4737 -0.1091 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8073 2.5772 1.2815 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6933 -1.1469 0.0417 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0940 -1.7288 -0.4263 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3399 -1.1680 -2.4228 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8154 -0.2726 -2.2247 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6872 1.0278 -3.1959 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7067 0.6767 -1.7556 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2341 2.5090 -1.7476 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3802 2.0937 -0.3602 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8576 4.2049 -1.5479 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1792 3.2780 -3.0582 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2056 3.8730 -1.8997 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0745 2.1214 -2.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2523 2.1444 0.4640 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4598 3.9221 0.3701 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4610 2.7720 1.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8501 3.5786 -0.2149 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8573 1.4107 -1.3631 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8940 1.4437 0.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0359 0.2885 0.1705 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3508 0.2432 1.4355 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5475 -1.0783 -1.3353 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1246 -1.8769 0.1977 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7060 -0.2844 -0.4025 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3137 -1.1515 1.1945 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5346 -2.4313 -1.5389 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3418 -3.2191 1.1270 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0987 -3.9325 -0.5047 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5188 -4.4044 0.5031 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5564 -3.4651 -0.4501 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6062 -1.6232 -0.5299 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5444 -3.0461 1.9348 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2961 -1.4166 1.7953 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3239 -2.8626 1.6239 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1799 0.7479 3.2258 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5636 0.2605 3.3053 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3618 -1.2541 4.6560 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8513 -3.1749 3.7979 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 2 0 9 10 1 0 10 11 2 0 10 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 2 0 19 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 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 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 39 41 1 0 41 42 1 0 22 43 1 0 43 44 1 0 44 45 1 0 45 46 2 0 45 47 1 0 45 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 9 63 1 0 12 64 1 0 12 65 1 0 13 66 1 0 13 67 1 0 14 68 1 0 14 69 1 0 15 70 1 0 15 71 1 0 16 72 1 0 16 73 1 0 17 74 1 0 17 75 1 0 18 76 1 0 18 77 1 0 22 78 1 1 23 79 1 0 23 80 1 0 27 81 1 0 27 82 1 0 28 83 1 0 28 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 40106 1 0 40107 1 0 40108 1 0 41109 1 0 41110 1 0 42111 1 0 42112 1 0 42113 1 0 43114 1 0 43115 1 0 47116 1 0 48117 1 0 M END