HMDB0053280 RDKit 3D TG(20:2n6/15:0/22:2(13Z,16Z)) 174173 0 0 0 0 0 0 0 0999 V2000 -6.3961 0.7732 -2.9368 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8205 2.1108 -3.3014 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7102 2.9575 -2.0154 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2785 4.3199 -2.2713 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8900 4.5719 -2.9041 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8978 6.0256 -3.0967 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0826 6.8848 -2.5993 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9214 6.4721 -1.6903 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1498 6.9753 -0.3638 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4226 7.8575 0.2894 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1916 8.4767 -0.3038 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8560 8.3558 0.7633 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4432 7.0866 1.1296 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5676 6.5466 0.3257 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4623 6.1981 -1.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8375 5.8056 -1.6332 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4492 4.6815 -0.8537 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8510 4.4146 -1.4501 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5388 3.3370 -0.6618 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8514 2.0156 -0.6861 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6146 1.0166 0.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8726 -0.2963 0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2316 -1.2594 0.7561 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8549 -0.4354 -0.8541 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0900 -1.5891 -1.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1188 -1.1909 -2.2166 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3326 -0.0088 -1.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8683 -0.6382 -0.4468 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3640 -0.8822 0.6944 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1057 0.4167 1.2470 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9878 -1.9359 1.5789 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7654 -1.6539 2.9874 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2823 -0.8545 3.5594 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7227 -1.1803 3.4877 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1597 -2.5122 3.9980 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8636 -3.7241 3.1864 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6666 -3.7419 1.8857 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2076 -5.0521 1.1501 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9511 -5.1719 -0.1189 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7989 -6.1671 -1.1035 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9644 -7.1866 -1.1696 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0066 -7.4388 -0.0947 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4115 -7.2641 -0.6632 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2802 -8.1989 -0.4286 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2890 -9.4330 0.2591 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1465 -9.5601 1.4956 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5529 -9.1246 1.4786 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6217 -7.6038 1.4502 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0760 -7.1088 1.3692 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2066 -2.1953 -2.4552 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0047 -2.9077 -3.5509 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5499 -2.9441 -4.6131 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7458 -3.9266 -3.4263 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3483 -2.9080 -3.6676 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7289 -3.4288 -3.7709 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7077 -2.3187 -4.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0863 -1.3904 -2.9784 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0839 -0.6528 -2.1601 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8869 0.3609 -1.2772 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9032 1.0741 -0.3942 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6463 2.1025 0.4703 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7309 2.8412 1.4069 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5681 3.8164 2.2401 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7171 4.6208 3.1653 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5946 5.6363 3.8897 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7364 6.4918 4.7858 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7508 0.2571 -3.8563 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7176 0.1179 -2.3940 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3077 0.9467 -2.2932 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7762 2.0091 -3.6861 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4541 2.6437 -4.0127 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7636 3.0053 -1.6336 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1644 2.4142 -1.2187 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3563 4.9239 -1.3222 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0112 4.8047 -2.9801 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9340 3.9770 -3.8468 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1113 4.1489 -2.2837 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7116 6.3698 -3.8039 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1970 7.9610 -2.7680 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0495 6.9618 -2.2332 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7393 5.3893 -1.7108 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0868 6.6080 0.1825 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6942 8.1225 1.2962 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4379 9.5690 -0.4217 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1609 8.0793 -1.2277 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7029 9.1227 0.5193 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4161 8.8736 1.6910 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5958 6.3121 1.1591 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7498 7.1316 2.2321 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9543 5.6369 0.9487 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4314 7.2728 0.5038 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1089 7.0111 -1.7319 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8023 5.2939 -1.2582 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6660 5.4863 -2.6877 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5014 6.7209 -1.6562 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8312 3.7726 -0.9840 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5396 4.8686 0.2068 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7603 4.1519 -2.4936 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4635 5.3383 -1.3416 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5948 3.6837 0.4078 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5900 3.2547 -1.0842 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7921 2.0884 -0.3867 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8718 1.6407 -1.7590 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6266 0.8031 -0.1951 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5558 1.2845 1.2365 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6683 -2.4410 -1.5122 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5503 -1.9073 -0.1793 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6485 -0.8517 -3.0644 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5902 0.3061 -2.3047 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0370 0.7913 -1.3585 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9113 -2.6710 1.5777 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1969 -2.5754 1.0991 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0220 -2.5462 3.6593 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7492 -1.0277 3.2663 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2246 0.2398 3.2362 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0307 -0.7393 4.6724 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1384 -0.9300 2.4591 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2454 -0.4053 4.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5430 -2.6641 4.9497 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1928 -2.5481 4.3876 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7848 -3.7653 2.9733 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1687 -4.6070 3.7811 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7376 -3.8940 2.1187 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4713 -2.9169 1.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4002 -5.8204 1.9193 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1504 -4.7968 0.9566 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9806 -4.1424 -0.6594 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0838 -5.1582 0.2338 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5207 -6.1125 -1.9837 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9814 -7.8315 -2.0453 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0218 -7.0214 0.8581 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0498 -8.6087 -0.0157 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6042 -6.3756 -1.2436 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2653 -7.9764 -0.9910 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7197 -10.2302 -0.4551 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3186 -9.9086 0.5368 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0606 -10.6482 1.8348 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5701 -9.0358 2.3169 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0999 -9.5786 0.6101 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0642 -9.5202 2.4086 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9605 -7.0837 0.8047 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2619 -7.3181 2.5131 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1106 -6.2273 0.6927 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7357 -7.9219 1.0636 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3441 -6.7160 2.3964 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8212 -4.2763 -2.4272 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8699 -4.5931 -4.2333 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1148 -2.3465 -4.6186 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2617 -2.1147 -2.8732 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0270 -3.9353 -2.8073 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8309 -4.2325 -4.5438 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6680 -2.8178 -4.4285 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3650 -1.7249 -4.9477 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7846 -0.5773 -3.4428 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7709 -1.9603 -2.2576 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6836 -1.3549 -1.3741 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3332 -0.0890 -2.6848 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3203 1.0670 -2.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6644 -0.1784 -0.7528 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0639 1.4946 -0.9164 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5004 0.3261 0.3543 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0645 2.8821 -0.2257 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4770 1.6644 1.0106 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1514 2.1700 2.0478 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0108 3.4998 0.8567 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1482 4.4157 1.5499 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2799 3.1899 2.8491 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8896 5.1191 2.6489 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2150 3.9953 3.9650 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3806 5.1109 4.4721 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1569 6.2815 3.1668 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7217 6.1052 4.9275 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6174 7.4985 4.3193 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2490 6.6351 5.7703 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 2 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 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 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 2 0 41 42 1 0 42 43 1 0 43 44 2 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 26 50 1 0 50 51 1 0 51 52 2 0 51 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 57 58 1 0 58 59 1 0 59 60 1 0 60 61 1 0 61 62 1 0 62 63 1 0 63 64 1 0 64 65 1 0 65 66 1 0 1 67 1 0 1 68 1 0 1 69 1 0 2 70 1 0 2 71 1 0 3 72 1 0 3 73 1 0 4 74 1 0 4 75 1 0 5 76 1 0 5 77 1 0 6 78 1 0 7 79 1 0 8 80 1 0 8 81 1 0 9 82 1 0 10 83 1 0 11 84 1 0 11 85 1 0 12 86 1 0 12 87 1 0 13 88 1 0 13 89 1 0 14 90 1 0 14 91 1 0 15 92 1 0 15 93 1 0 16 94 1 0 16 95 1 0 17 96 1 0 17 97 1 0 18 98 1 0 18 99 1 0 19100 1 0 19101 1 0 20102 1 0 20103 1 0 21104 1 0 21105 1 0 25106 1 0 25107 1 0 26108 1 6 27109 1 0 27110 1 0 31111 1 0 31112 1 0 32113 1 0 32114 1 0 33115 1 0 33116 1 0 34117 1 0 34118 1 0 35119 1 0 35120 1 0 36121 1 0 36122 1 0 37123 1 0 37124 1 0 38125 1 0 38126 1 0 39127 1 0 39128 1 0 40129 1 0 41130 1 0 42131 1 0 42132 1 0 43133 1 0 44134 1 0 45135 1 0 45136 1 0 46137 1 0 46138 1 0 47139 1 0 47140 1 0 48141 1 0 48142 1 0 49143 1 0 49144 1 0 49145 1 0 53146 1 0 53147 1 0 54148 1 0 54149 1 0 55150 1 0 55151 1 0 56152 1 0 56153 1 0 57154 1 0 57155 1 0 58156 1 0 58157 1 0 59158 1 0 59159 1 0 60160 1 0 60161 1 0 61162 1 0 61163 1 0 62164 1 0 62165 1 0 63166 1 0 63167 1 0 64168 1 0 64169 1 0 65170 1 0 65171 1 0 66172 1 0 66173 1 0 66174 1 0 M END