HMDB0112361 RDKit 3D PS(16:1(9Z)/20:3(5Z,8Z,11Z)) 128127 0 0 0 0 0 0 0 0999 V2000 1.7245 -4.9231 -1.3203 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2487 -4.6835 -0.9905 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1119 -3.2392 -1.1521 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6649 -2.3114 -0.2591 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4536 -2.6001 1.1961 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2685 -1.6045 2.0382 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0036 -1.9238 3.4601 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4722 -1.1081 4.3342 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0567 0.2655 4.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7935 1.2396 4.9631 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3813 2.6569 4.6097 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0222 3.6260 5.5720 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7002 5.0371 5.2714 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2500 5.7890 4.1623 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3406 5.2589 2.7833 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4489 4.2747 2.6534 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3878 4.2308 3.5062 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5237 3.3762 1.6231 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6346 2.4781 1.5223 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3989 1.5212 0.3691 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6018 0.6299 0.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3658 -0.3261 -0.7553 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7594 -1.2698 -0.9902 P 0 0 0 0 0 5 0 0 0 0 0 0 6.9199 -0.6158 -0.2688 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0459 -1.3280 -2.6597 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5409 -2.8071 -0.4210 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9269 -2.9414 0.9091 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7871 -4.3588 1.3717 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6539 -5.2279 0.5544 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4151 -4.9006 1.2895 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4391 -4.3926 1.8891 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1571 -6.0244 0.5219 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1210 2.2025 -0.8374 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8351 2.1631 -1.3966 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9978 1.5085 -0.7367 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4916 2.8511 -2.6775 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0335 2.9200 -2.8273 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4327 3.5568 -4.1526 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8968 3.6378 -4.1546 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6573 3.0209 -5.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2176 2.1779 -6.0722 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5376 0.7730 -6.1752 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1849 0.0071 -5.3623 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7577 0.4531 -4.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2342 0.2628 -4.0903 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8221 -0.4571 -3.1845 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1882 -1.1462 -2.0851 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7575 -0.5482 -0.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3986 0.9133 -0.8455 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8610 1.6645 0.3424 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2172 1.1057 1.5891 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6438 1.8938 2.8173 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9479 1.2824 4.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3100 2.0099 5.2949 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9980 -5.9778 -1.1541 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3270 -4.2488 -0.6862 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9093 -4.6910 -2.3979 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3166 -5.2636 -1.7635 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0499 -5.0846 0.0219 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1911 -3.0790 -1.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1276 -2.9672 -2.2161 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2941 -1.2787 -0.5078 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7472 -2.2734 -0.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8260 -3.6108 1.4120 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6232 -2.5187 1.4340 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3382 -1.9016 1.8583 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0597 -0.5843 1.7639 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2962 -2.9490 3.7563 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3464 -1.5252 5.3525 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2557 0.6088 3.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0371 0.3411 4.2555 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5319 1.0129 6.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8745 1.1010 4.8015 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4102 2.8754 3.5658 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7406 2.6714 4.8654 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5985 3.3380 6.6001 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1054 3.4368 5.7085 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4422 5.2011 5.3293 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0024 5.6144 6.2294 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2912 6.1978 4.4500 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6633 6.7830 4.1227 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6402 6.1212 2.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3968 4.9000 2.3575 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5946 2.9912 1.4908 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6105 1.8671 2.4478 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5256 0.9371 0.6453 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6966 0.0821 1.1929 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5265 1.2101 0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9954 -1.1534 -2.8833 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9958 -2.6472 0.9718 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3686 -2.2889 1.5996 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1724 -4.4883 2.4257 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5277 -6.2210 0.8036 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5072 -5.0300 -0.4399 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2934 -6.0520 -0.4833 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9285 2.2396 -3.4948 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9570 3.8336 -2.6644 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3897 3.5049 -1.9568 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4617 1.9103 -2.7045 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0430 2.9640 -4.9261 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0292 4.5926 -4.0961 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3287 4.2782 -3.3518 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7574 3.2471 -4.8855 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0909 2.2609 -6.2827 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5872 2.7226 -7.0489 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1777 0.2199 -7.1116 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3323 -1.0852 -5.6408 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5374 1.4174 -3.6966 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3488 -0.3207 -3.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8452 0.7432 -4.8891 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9248 -0.5514 -3.2664 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1334 -1.2639 -2.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6182 -2.2025 -2.0558 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2774 -1.0445 0.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8281 -0.7395 -0.7294 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2773 0.9872 -0.8819 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8012 1.3017 -1.8072 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9818 1.5678 0.4185 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6020 2.7393 0.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1208 1.1212 1.4819 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6264 0.0619 1.7369 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7458 1.8854 2.9400 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3199 2.9452 2.6774 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8631 1.3372 3.8713 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2957 0.2360 4.1384 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6304 2.9025 5.3851 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3714 2.3134 5.2853 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0393 1.3567 6.1281 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 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 23 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 28 30 1 0 30 31 2 0 30 32 1 0 20 33 1 0 33 34 1 0 34 35 2 0 34 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 2 0 40 41 1 0 41 42 1 0 42 43 2 0 43 44 1 0 44 45 1 0 45 46 2 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 53 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 3 61 1 0 4 62 1 0 4 63 1 0 5 64 1 0 5 65 1 0 6 66 1 0 6 67 1 0 7 68 1 0 8 69 1 0 9 70 1 0 9 71 1 0 10 72 1 0 10 73 1 0 11 74 1 0 11 75 1 0 12 76 1 0 12 77 1 0 13 78 1 0 13 79 1 0 14 80 1 0 14 81 1 0 15 82 1 0 15 83 1 0 19 84 1 0 19 85 1 0 20 86 1 1 21 87 1 0 21 88 1 0 25 89 1 0 27 90 1 0 27 91 1 0 28 92 1 1 29 93 1 0 29 94 1 0 32 95 1 0 36 96 1 0 36 97 1 0 37 98 1 0 37 99 1 0 38100 1 0 38101 1 0 39102 1 0 40103 1 0 41104 1 0 41105 1 0 42106 1 0 43107 1 0 44108 1 0 44109 1 0 45110 1 0 46111 1 0 47112 1 0 47113 1 0 48114 1 0 48115 1 0 49116 1 0 49117 1 0 50118 1 0 50119 1 0 51120 1 0 51121 1 0 52122 1 0 52123 1 0 53124 1 0 53125 1 0 54126 1 0 54127 1 0 54128 1 0 M END