HMDB0268308 RDKit 3D PA(i-21:0/20:5(5Z,8Z,11Z,14Z,16E)-OH(18)) 131130 0 0 0 0 0 0 0 0999 V2000 13.3295 -3.0651 3.3411 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0490 -2.7198 1.8812 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7115 -3.1444 1.4347 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8638 -2.2081 0.9981 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2844 -0.8131 0.9795 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5129 -0.2624 2.2332 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2423 0.0270 0.2932 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9491 -0.1019 1.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8509 -0.5368 0.3482 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6124 -0.6521 1.0588 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4946 -1.0375 0.5175 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4650 -1.3921 -0.9488 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5074 -0.4661 -1.5796 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8423 0.4195 -2.5251 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2067 0.5286 -3.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9954 1.7318 -2.7639 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6928 2.8389 -2.1835 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4522 3.3134 -1.5616 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6301 3.5045 -0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4646 4.2273 0.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1574 3.6955 0.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6231 4.1252 -0.8990 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3855 2.8190 0.9194 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0704 2.4878 0.4564 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0517 2.8845 1.5126 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2899 2.7492 1.0860 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7347 3.4947 0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9144 4.2756 -0.5760 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1084 3.4964 -0.5256 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0420 3.3051 -2.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5405 1.9187 -2.3648 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5712 0.9009 -1.8724 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1832 -0.5048 -2.2168 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2953 -1.4295 -1.6282 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5768 -1.0716 -2.2385 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8448 -1.7151 -1.8560 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0793 -3.1607 -1.9672 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3225 -4.0235 -1.0188 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6429 -3.8094 0.4172 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9356 -4.1976 0.9692 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2417 -3.7127 0.5689 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5521 -2.2555 0.6565 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4476 -1.6764 2.0351 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7074 -0.1964 2.1087 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6483 0.5138 1.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9090 2.0187 1.3952 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8324 2.4167 2.8395 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2728 2.2796 0.7988 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9314 1.0226 0.1527 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2057 0.2332 1.2559 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9466 -1.3746 0.7969 P 0 0 0 0 0 5 0 0 0 0 0 0 0.9595 -1.4903 -0.6912 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5955 -1.8381 1.3582 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1629 -2.3218 1.4842 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0891 -2.3451 3.7622 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7809 -4.0703 3.4596 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4027 -3.0763 3.9516 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7877 -3.3677 1.3094 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3297 -1.6918 1.6481 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4250 -4.1918 1.4667 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8664 -2.5000 0.6598 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2216 -0.7509 0.3421 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8149 0.6541 2.1199 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5394 1.1144 0.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1354 -0.2465 -0.7824 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8365 0.1383 2.0448 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0323 -0.7643 -0.6946 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5882 -0.3989 2.1316 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5526 -1.1275 1.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4259 -1.5306 -1.3911 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0042 -2.4496 -0.9632 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4350 -0.4720 -1.2791 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0095 1.0302 -2.9579 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8265 -0.3250 -2.6424 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1762 0.3717 -4.1663 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0636 1.6988 -3.1543 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5478 3.6124 -2.1380 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5765 2.7399 -1.7933 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2439 4.3452 -2.0202 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5959 4.0524 0.1216 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7076 2.4962 0.4204 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6070 4.2923 1.6287 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5163 5.3312 0.1818 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8981 3.0382 -0.4750 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1860 2.1542 2.3628 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2589 3.9010 1.8672 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7545 2.7398 -0.0585 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5466 4.5282 -0.2832 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0128 3.5559 -2.5104 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2491 4.0121 -2.3756 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5926 1.7287 -1.8549 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4131 1.8261 -3.4550 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5180 1.2235 -2.4053 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7669 1.0093 -0.7951 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2327 -0.6256 -3.3292 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2173 -0.8168 -1.7904 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9000 -2.4388 -1.9422 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2685 -1.2580 -0.5495 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7520 0.0415 -1.9733 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4899 -0.9801 -3.3775 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0866 -1.4242 -0.7618 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6700 -1.1615 -2.4079 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1659 -3.3422 -1.8482 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8920 -3.5120 -3.0464 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6187 -5.1310 -1.2203 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2193 -3.9866 -1.1153 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3877 -2.7116 0.6545 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8493 -4.3234 1.0768 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8651 -4.1697 2.1383 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9971 -5.3624 0.8510 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9943 -4.1846 1.3341 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6095 -4.1247 -0.3896 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7096 -2.2285 0.4616 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1830 -1.6291 -0.1561 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1733 -2.1518 2.7403 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4210 -1.8308 2.4842 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6738 0.0233 1.5950 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7669 0.1681 3.1506 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6804 0.2590 0.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6327 0.2705 1.6839 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1360 2.5631 0.8051 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8357 2.7211 3.2244 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1307 3.2756 2.9600 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4459 1.6288 3.5137 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0432 2.1551 1.5897 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3318 3.2940 0.3426 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4825 1.5586 -0.0144 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1360 0.8131 -0.1816 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5305 0.7992 -0.7469 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2661 -1.8767 0.6470 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7437 -2.6377 0.7338 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 5 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 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 44 45 1 0 45 46 1 0 46 47 1 0 46 48 1 0 24 49 1 0 49 50 1 0 50 51 1 0 51 52 2 0 51 53 1 0 51 54 1 0 1 55 1 0 1 56 1 0 1 57 1 0 2 58 1 0 2 59 1 0 3 60 1 0 4 61 1 0 5 62 1 0 6 63 1 0 7 64 1 0 7 65 1 0 8 66 1 0 9 67 1 0 10 68 1 0 11 69 1 0 12 70 1 0 12 71 1 0 13 72 1 0 14 73 1 0 15 74 1 0 15 75 1 0 16 76 1 0 17 77 1 0 18 78 1 0 18 79 1 0 19 80 1 0 19 81 1 0 20 82 1 0 20 83 1 0 24 84 1 6 25 85 1 0 25 86 1 0 29 87 1 0 29 88 1 0 30 89 1 0 30 90 1 0 31 91 1 0 31 92 1 0 32 93 1 0 32 94 1 0 33 95 1 0 33 96 1 0 34 97 1 0 34 98 1 0 35 99 1 0 35100 1 0 36101 1 0 36102 1 0 37103 1 0 37104 1 0 38105 1 0 38106 1 0 39107 1 0 39108 1 0 40109 1 0 40110 1 0 41111 1 0 41112 1 0 42113 1 0 42114 1 0 43115 1 0 43116 1 0 44117 1 0 44118 1 0 45119 1 0 45120 1 0 46121 1 0 47122 1 0 47123 1 0 47124 1 0 48125 1 0 48126 1 0 48127 1 0 49128 1 0 49129 1 0 53130 1 0 54131 1 0 M END