HMDB0288960 RDKit 3D PC(DiMe(11,3)/18:1(12Z)-2OH(9,10)) 143143 0 0 0 0 0 0 0 0999 V2000 -7.4645 5.6769 0.9201 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7934 6.5998 2.0692 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2950 7.9451 1.6128 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3135 8.6897 0.7427 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9912 8.9615 1.4518 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1013 9.6651 0.5263 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9306 9.2138 0.1379 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3768 7.9390 0.5964 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1323 6.9826 -0.5696 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6128 5.7816 -0.0219 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0643 7.4899 -1.5090 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8926 7.7822 -0.7684 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6126 6.2443 -2.3402 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7478 5.6896 -3.1007 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5387 4.5595 -4.0285 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0110 3.2706 -3.5716 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6014 3.1707 -3.0929 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3317 1.7321 -2.6418 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0653 1.5007 -2.1649 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1694 0.0923 -1.7095 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1255 -0.6515 -1.7239 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3171 -0.5150 -1.2548 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3017 -1.8722 -0.8238 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7180 -2.0562 0.5933 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0341 -1.7216 0.9023 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4541 -1.8388 2.2222 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6038 -2.2187 3.0584 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8289 -1.5440 2.6538 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8918 -2.3515 2.0483 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0087 -3.7939 2.1248 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2045 -4.5333 3.3876 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0802 -4.4798 4.3596 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7830 -5.0815 3.7875 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7309 -4.9421 4.8487 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3573 -5.4570 4.3799 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3896 -5.2929 5.5034 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0114 -5.7335 5.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5704 -4.9708 4.0924 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3200 -3.8830 4.2046 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6637 -3.4224 3.0368 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5036 -2.2151 2.7520 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6541 -1.0689 2.2931 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6278 -0.6591 3.3181 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1311 -4.2241 2.0721 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2539 -4.0926 0.5867 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4287 -5.2201 2.7571 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2909 -6.3385 2.0771 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1418 -2.6709 -1.7950 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5711 -2.5274 -3.0620 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4175 -3.3765 -4.2530 P 0 0 0 0 0 5 0 0 0 0 0 0 4.5726 -2.5182 -4.7128 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0299 -4.7815 -3.5472 O 0 0 0 0 0 1 0 0 0 0 0 0 2.4530 -3.7463 -5.5704 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1731 -2.6148 -6.3343 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3090 -2.9185 -7.5151 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0302 -3.4747 -7.1691 N 0 0 0 0 0 4 0 0 0 0 0 0 -0.9886 -3.0747 -8.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0944 -4.9230 -7.2416 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4139 -3.0929 -5.8520 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3781 5.0988 0.5931 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9724 6.1872 0.0828 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7672 4.9006 1.3056 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6147 6.0819 2.6407 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9100 6.7314 2.7022 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5262 8.5442 2.5231 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2252 7.7520 1.0247 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8077 9.6723 0.4877 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1853 8.1803 -0.2103 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6576 8.0160 1.8571 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2382 9.5999 2.3579 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4447 10.6289 0.1399 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3483 9.8131 -0.5533 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9340 7.4055 1.3735 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3571 8.1501 1.0719 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0640 6.8633 -1.1059 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7912 6.0705 0.4591 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3766 8.3040 -2.1565 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1543 8.0127 -1.3619 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6994 6.4793 -2.8572 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3582 5.5396 -1.4793 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1714 6.5444 -3.7306 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6199 5.4629 -2.3925 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8682 4.9831 -4.8661 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5418 4.3921 -4.5711 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6893 2.7984 -2.7729 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1221 2.5157 -4.4226 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0626 3.4001 -3.9833 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3149 3.8839 -2.3359 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5726 1.0877 -3.5096 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0664 1.5014 -1.8363 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3152 2.1451 -1.2978 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7848 1.6577 -3.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2688 -2.2435 -0.9367 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9886 -1.4903 1.2405 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5672 -3.1285 0.8853 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8948 -1.4997 3.7346 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0101 -0.4267 2.3621 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9184 -1.9384 2.4092 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9603 -1.9867 0.9464 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9347 -4.0645 1.4795 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1435 -4.3336 1.5999 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4415 -5.6352 3.1528 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1371 -4.1874 3.9376 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9206 -3.4648 4.7285 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3233 -5.1665 5.2562 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5382 -4.6777 2.8039 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0066 -6.1799 3.5924 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0926 -5.5563 5.7205 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6394 -3.9186 5.2180 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1068 -4.7937 3.5102 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4839 -6.4774 3.9956 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4281 -4.1936 5.7866 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7883 -5.8917 6.3595 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0266 -6.8144 4.9611 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6566 -5.6475 6.1397 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2213 -2.4692 1.9692 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0817 -1.8986 3.6413 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3343 -0.2042 2.1308 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1808 -1.2859 1.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2318 -1.4861 3.9136 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0939 0.0554 4.0279 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1686 -0.0995 2.7948 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3120 -3.8854 0.3509 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5661 -3.3321 0.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9517 -5.0673 0.1537 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2575 -6.0567 1.6673 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3628 -7.1729 2.8234 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3488 -6.7493 1.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1705 -2.2962 -1.8465 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1554 -3.7487 -1.5262 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7864 -1.7788 -5.7507 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1681 -2.2765 -6.7402 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8373 -3.5250 -8.2799 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1103 -1.9328 -8.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9708 -3.5099 -7.8184 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7722 -3.4896 -9.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0897 -1.9781 -8.1869 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8059 -5.3091 -6.7038 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9714 -5.3545 -6.7299 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0359 -5.2656 -8.3151 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0188 -3.7653 -5.0899 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5374 -3.2112 -5.8411 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2339 -2.0133 -5.6428 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 1 0 9 11 1 0 11 12 1 0 11 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 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 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 40 41 1 0 41 42 1 0 42 43 1 0 40 44 2 0 44 45 1 0 44 46 1 0 46 47 1 0 23 48 1 0 48 49 1 0 49 50 1 0 50 51 2 0 50 52 1 0 50 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 56 58 1 0 56 59 1 0 46 38 2 0 1 60 1 0 1 61 1 0 1 62 1 0 2 63 1 0 2 64 1 0 3 65 1 0 3 66 1 0 4 67 1 0 4 68 1 0 5 69 1 0 5 70 1 0 6 71 1 0 7 72 1 0 8 73 1 0 8 74 1 0 9 75 1 6 10 76 1 0 11 77 1 6 12 78 1 0 13 79 1 0 13 80 1 0 14 81 1 0 14 82 1 0 15 83 1 0 15 84 1 0 16 85 1 0 16 86 1 0 17 87 1 0 17 88 1 0 18 89 1 0 18 90 1 0 19 91 1 0 19 92 1 0 23 93 1 1 24 94 1 0 24 95 1 0 28 96 1 0 28 97 1 0 29 98 1 0 29 99 1 0 30100 1 0 30101 1 0 31102 1 0 31103 1 0 32104 1 0 32105 1 0 33106 1 0 33107 1 0 34108 1 0 34109 1 0 35110 1 0 35111 1 0 36112 1 0 36113 1 0 37114 1 0 37115 1 0 41116 1 0 41117 1 0 42118 1 0 42119 1 0 43120 1 0 43121 1 0 43122 1 0 45123 1 0 45124 1 0 45125 1 0 47126 1 0 47127 1 0 47128 1 0 48129 1 0 48130 1 0 54131 1 0 54132 1 0 55133 1 0 55134 1 0 57135 1 0 57136 1 0 57137 1 0 58138 1 0 58139 1 0 58140 1 0 59141 1 0 59142 1 0 59143 1 0 M CHG 2 52 -1 56 1 M END