HMDB0053869 RDKit 3D TG(20:3n6/20:3n6/20:3n6) 173172 0 0 0 0 0 0 0 0999 V2000 2.4500 8.2193 -0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0853 7.2607 0.9235 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2068 7.1466 2.1472 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8033 6.1807 3.1612 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8668 6.0841 4.3841 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3997 5.1610 5.3652 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7636 4.0795 5.7412 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4513 3.7336 5.1784 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5260 3.6678 6.2859 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2343 2.6085 6.5726 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1906 1.3027 5.8565 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8389 0.2588 6.8264 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6108 -0.7456 7.1014 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9122 -0.9254 6.4609 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0771 -2.2330 5.7177 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0606 -2.4268 4.6417 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2845 -3.7373 3.9020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2378 -3.9621 2.8358 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4693 -5.2297 2.0705 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4695 -5.5229 1.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7098 -6.5438 0.3055 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6825 -4.8436 0.7697 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5929 -5.2519 -0.2691 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7955 -4.3994 -0.3131 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1993 -4.2964 1.2227 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.3963 1.2879 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8647 -2.9583 2.4409 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4403 -3.3920 3.5392 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0069 -1.9644 2.3687 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4121 -0.5824 2.1436 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4958 -0.1711 3.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9316 1.1782 3.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0275 1.5667 2.0425 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6634 0.8450 2.0285 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7969 1.3844 1.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2215 0.7464 0.0529 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3887 -0.7294 -0.1117 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9774 -1.2776 0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5383 -1.9516 -0.8918 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8814 -2.2400 -2.1678 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6936 -1.6020 -3.2326 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2660 -2.1809 -4.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2010 -3.6167 -4.5265 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6203 -3.8671 -5.9262 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2322 -3.3527 -6.0923 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7614 -3.9995 -5.1666 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1235 -3.4019 -5.4252 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5757 -3.0230 -0.6708 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5511 -2.4103 -1.4516 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5359 -3.1593 -1.7976 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6035 -1.0392 -1.9167 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0377 -0.7289 -3.2547 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1737 0.7501 -3.5844 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6291 1.1219 -4.9290 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1845 0.8636 -5.1399 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2693 1.6152 -4.1636 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4964 3.0615 -4.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3795 3.9657 -4.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7727 3.6349 -4.9616 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7291 4.3172 -4.0784 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5972 3.6942 -3.3481 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8075 2.2252 -3.2461 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6060 1.8717 -1.8272 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5482 1.3481 -1.1084 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8947 1.0393 -1.5647 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1355 -0.4701 -1.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1026 -1.1854 -2.1945 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2226 -2.6840 -2.0988 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5457 -3.2203 -2.5753 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4005 8.4733 0.2355 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3720 7.7265 -1.0393 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0505 9.1308 -0.2173 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0747 7.6974 1.2138 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2278 6.2702 0.4278 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1903 6.8631 1.8628 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1708 8.1637 2.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8913 5.2009 2.6542 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8090 6.5121 3.4377 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9880 7.1307 4.8508 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8842 5.9622 3.9803 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3938 5.4040 5.8055 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2085 3.4100 6.4903 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0227 4.4556 4.4560 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6186 2.7442 4.6604 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6396 4.5675 6.8812 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9295 2.6825 7.4183 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1566 1.2123 5.3538 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3527 1.3339 5.1248 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1425 0.3615 7.3297 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3134 -1.5176 7.8430 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6470 -1.0218 7.3451 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3034 -0.1243 5.8471 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9459 -3.0459 6.4960 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1207 -2.3667 5.3606 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0560 -2.5264 5.1311 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1098 -1.5801 3.9255 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4124 -4.5833 4.5858 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2576 -3.6021 3.3479 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1073 -3.0785 2.2182 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2623 -4.0906 3.3904 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4662 -5.1348 1.5669 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5676 -6.0957 2.7552 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8624 -6.2921 -0.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0184 -5.3228 -1.2116 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6694 -4.7773 -0.7700 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3130 -3.8139 1.6611 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3569 -5.2772 1.6372 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6407 -2.2482 1.5097 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5606 -2.0574 3.3059 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2975 0.1193 2.1525 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9345 -0.5373 1.1572 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1070 -0.1913 4.2014 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6889 -0.9110 3.4451 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3813 1.4251 4.1035 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7769 1.9329 3.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4707 1.5468 1.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7500 2.6459 2.2008 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2186 1.1617 3.0222 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7873 -0.2244 2.1172 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6239 2.4903 1.0679 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4214 1.2946 -0.6680 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9902 -1.2113 0.6653 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8224 -0.8311 -1.1252 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4953 -1.0779 0.9777 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5558 -2.3544 -0.7614 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0390 -3.3687 -2.2953 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1742 -2.1196 -2.2685 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8549 -0.4982 -3.1821 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8548 -1.5860 -4.9824 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5382 -4.1330 -3.8581 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2314 -4.0443 -4.5643 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2857 -3.3208 -6.6180 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6633 -4.9395 -6.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1311 -3.4004 -7.1270 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2405 -2.2741 -5.8231 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8539 -5.0905 -5.3678 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4857 -3.7769 -4.1308 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0866 -2.3908 -5.8345 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7139 -3.3751 -4.4859 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7231 -4.0236 -6.1338 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6830 -0.7040 -1.8360 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0923 -0.3792 -1.1583 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0207 -1.0831 -3.3315 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6878 -1.2516 -4.0174 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2131 1.1023 -3.4345 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5782 1.2949 -2.8100 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8402 2.2264 -5.0464 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2222 0.6126 -5.7383 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8502 1.0210 -6.1704 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0086 -0.2345 -4.9392 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5780 1.2649 -3.1333 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7572 1.2799 -4.2916 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5438 3.3759 -4.0068 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0548 5.0137 -4.6417 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9704 4.1224 -6.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9555 2.5838 -5.1737 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6926 5.4102 -4.0519 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2814 4.2961 -2.7122 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0593 1.7095 -3.8961 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8144 1.9947 -3.5678 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5941 2.0875 -1.4294 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2995 1.1146 -0.0438 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1756 1.2436 -2.5829 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6876 1.5176 -0.9209 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1782 -0.7478 -1.6515 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9937 -0.6848 -0.2991 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1052 -0.8961 -1.8133 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1384 -0.8494 -3.2568 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4020 -3.1578 -2.6372 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0765 -2.9364 -1.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3333 -4.0918 -3.2637 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0240 -2.4721 -3.2352 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1908 -3.5253 -1.7452 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 2 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 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 2 0 36 37 1 0 37 38 1 0 38 39 2 0 39 40 1 0 40 41 1 0 41 42 2 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 24 48 1 0 48 49 1 0 49 50 2 0 49 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 57 58 2 0 58 59 1 0 59 60 1 0 60 61 2 0 61 62 1 0 62 63 1 0 63 64 2 0 64 65 1 0 65 66 1 0 66 67 1 0 67 68 1 0 68 69 1 0 1 70 1 0 1 71 1 0 1 72 1 0 2 73 1 0 2 74 1 0 3 75 1 0 3 76 1 0 4 77 1 0 4 78 1 0 5 79 1 0 5 80 1 0 6 81 1 0 7 82 1 0 8 83 1 0 8 84 1 0 9 85 1 0 10 86 1 0 11 87 1 0 11 88 1 0 12 89 1 0 13 90 1 0 14 91 1 0 14 92 1 0 15 93 1 0 15 94 1 0 16 95 1 0 16 96 1 0 17 97 1 0 17 98 1 0 18 99 1 0 18100 1 0 19101 1 0 19102 1 0 23103 1 0 23104 1 0 24105 1 0 25106 1 0 25107 1 0 29108 1 0 29109 1 0 30110 1 0 30111 1 0 31112 1 0 31113 1 0 32114 1 0 32115 1 0 33116 1 0 33117 1 0 34118 1 0 34119 1 0 35120 1 0 36121 1 0 37122 1 0 37123 1 0 38124 1 0 39125 1 0 40126 1 0 40127 1 0 41128 1 0 42129 1 0 43130 1 0 43131 1 0 44132 1 0 44133 1 0 45134 1 0 45135 1 0 46136 1 0 46137 1 0 47138 1 0 47139 1 0 47140 1 0 51141 1 0 51142 1 0 52143 1 0 52144 1 0 53145 1 0 53146 1 0 54147 1 0 54148 1 0 55149 1 0 55150 1 0 56151 1 0 56152 1 0 57153 1 0 58154 1 0 59155 1 0 59156 1 0 60157 1 0 61158 1 0 62159 1 0 62160 1 0 63161 1 0 64162 1 0 65163 1 0 65164 1 0 66165 1 0 66166 1 0 67167 1 0 67168 1 0 68169 1 0 68170 1 0 69171 1 0 69172 1 0 69173 1 0 M END