HMDB0299512 RDKit 3D DG(i-17:0/22:6(4Z,7Z,10Z,13E,15E,19Z)-OH(17)/0:0) 118117 0 0 0 0 0 0 0 0999 V2000 -12.7870 4.1793 1.6327 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0846 2.9608 0.7307 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.3561 2.4091 1.1875 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.4918 1.1862 1.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4193 0.1994 1.7226 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8512 -0.9683 0.8137 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9663 -0.3742 -0.4650 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.8754 -2.0605 0.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7893 -1.9640 0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8411 -3.0460 0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7567 -2.9704 -0.7255 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7863 -4.0325 -0.7641 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4065 -3.8456 -0.3672 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7812 -2.8148 0.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2903 -1.5258 0.3786 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9185 -0.2722 -0.2122 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1578 0.0469 -1.1694 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3585 -0.7021 -2.0774 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2877 -2.1160 -2.2317 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1755 -2.8077 -2.0273 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8758 -2.3027 -1.6273 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3743 -2.9094 -0.2931 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0180 -2.2861 -0.1198 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2266 -2.8670 0.6586 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6239 -1.1540 -0.7580 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6220 -0.5323 -0.6713 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2139 -0.5505 -2.0864 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4499 0.0445 -2.1119 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6312 0.8724 -0.1765 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9478 1.3644 -0.1917 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0320 0.9198 0.4975 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8947 -0.0526 1.2728 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3914 1.5287 0.3802 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2553 0.8131 -0.6372 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4627 -0.5980 -0.2170 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2138 -1.4637 -1.1583 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5779 -1.0296 -1.5543 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4886 -0.8939 -0.3792 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8960 -0.5010 -0.8382 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9686 0.7598 -1.5778 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5558 2.0418 -1.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2451 2.6803 0.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2640 1.9529 1.3931 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9842 2.8365 2.4443 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3922 3.1634 2.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2586 1.9682 1.7760 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6390 2.4541 1.3454 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4109 1.1424 3.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7974 4.5887 1.4046 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8610 3.9020 2.6961 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5554 4.9681 1.4364 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1816 3.3656 -0.3039 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2356 2.2813 0.7896 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.2780 3.0539 1.1705 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.4888 0.8449 1.9500 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4262 0.4968 1.3947 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3977 -0.2556 2.7491 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8543 -1.3112 1.0826 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.7271 0.2488 -0.5042 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0076 -2.9669 1.4215 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6220 -1.0964 -0.5783 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9853 -3.9158 0.6107 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6475 -2.0742 -1.3261 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2615 -4.9202 -0.2216 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7194 -4.4798 -1.8361 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7779 -4.7915 -0.5008 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7003 -2.9991 0.3571 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4349 -1.5404 0.5656 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0077 -1.3794 1.5432 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4445 0.6462 0.3253 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1020 1.2182 -1.3408 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7070 -0.3280 -3.1463 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2875 -0.2333 -2.1394 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1788 -2.7226 -2.5968 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2253 -3.9185 -2.1775 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0812 -2.6661 -2.3619 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7294 -1.2125 -1.6125 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2708 -4.0053 -0.4092 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0567 -2.7045 0.5297 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3164 -1.1196 -0.0237 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5348 0.0581 -2.7486 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2271 -1.5776 -2.4620 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1506 -0.6010 -2.3490 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0276 1.5376 -0.8505 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2855 0.9609 0.8841 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8644 1.4520 1.3762 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2902 2.5995 0.0697 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2341 1.3897 -0.6068 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9206 0.8720 -1.6634 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9296 -0.6932 0.7908 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4408 -1.0591 -0.1056 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3195 -2.4661 -0.6540 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6039 -1.7072 -2.0838 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0105 -1.8002 -2.2341 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4676 -0.0782 -2.1273 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1542 -0.2156 0.4106 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6133 -1.9006 0.0695 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5650 -0.5692 0.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2317 -1.3605 -1.5205 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5104 0.6749 -2.6191 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0809 0.8777 -1.8707 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4379 2.0665 -0.7918 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5902 2.8446 -1.8625 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8290 3.7303 0.2371 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3450 2.8129 -0.1947 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9007 1.0577 1.3368 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2549 1.7528 1.8056 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0233 2.2595 3.3674 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4023 3.7546 2.5399 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3983 3.8348 1.1408 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8288 3.7756 2.8530 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8562 1.3518 0.9451 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0076 3.1366 2.1218 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4858 2.9928 0.3804 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3356 1.5982 1.2322 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1569 0.3345 2.9146 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6707 1.7918 3.8702 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4524 0.6544 3.2888 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 6 7 1 0 6 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 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 26 29 1 0 29 30 1 0 30 31 1 0 31 32 2 0 31 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 1 49 1 0 1 50 1 0 1 51 1 0 2 52 1 0 2 53 1 0 3 54 1 0 4 55 1 0 5 56 1 0 5 57 1 0 6 58 1 0 7 59 1 0 8 60 1 0 9 61 1 0 10 62 1 0 11 63 1 0 12 64 1 0 12 65 1 0 13 66 1 0 14 67 1 0 15 68 1 0 15 69 1 0 16 70 1 0 17 71 1 0 18 72 1 0 18 73 1 0 19 74 1 0 20 75 1 0 21 76 1 0 21 77 1 0 22 78 1 0 22 79 1 0 26 80 1 1 27 81 1 0 27 82 1 0 28 83 1 0 29 84 1 0 29 85 1 0 33 86 1 0 33 87 1 0 34 88 1 0 34 89 1 0 35 90 1 0 35 91 1 0 36 92 1 0 36 93 1 0 37 94 1 0 37 95 1 0 38 96 1 0 38 97 1 0 39 98 1 0 39 99 1 0 40100 1 0 40101 1 0 41102 1 0 41103 1 0 42104 1 0 42105 1 0 43106 1 0 43107 1 0 44108 1 0 44109 1 0 45110 1 0 45111 1 0 46112 1 0 47113 1 0 47114 1 0 47115 1 0 48116 1 0 48117 1 0 48118 1 0 M END