HMDB0050300 RDKit 3D TG(20:1(11Z)/14:0/20:1(11Z)) 169168 0 0 0 0 0 0 0 0999 V2000 -4.6754 -5.1980 3.4239 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9682 -4.8343 2.1319 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8732 -3.8082 2.3581 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4819 -2.5273 2.9300 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4789 -1.4612 3.2037 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3960 -1.8879 4.1805 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0226 -2.3024 5.4593 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0940 -2.7629 6.5583 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2817 -3.8734 6.0927 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0032 -3.9348 6.1702 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8942 -2.9454 6.7275 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9567 -2.4525 5.8609 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6625 -1.6772 4.6199 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9619 -0.4216 5.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6396 0.5886 3.9850 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6610 1.4197 3.3818 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7585 0.8244 2.5933 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7119 1.9800 2.1725 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8617 1.5314 1.3993 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6948 1.0234 0.0429 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2529 1.7159 -0.9235 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0398 -0.0849 -0.4332 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9292 -0.4688 -1.7597 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0641 0.2368 -2.6985 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1742 1.7471 -2.7749 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1924 2.1290 -3.8029 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1055 3.4891 -4.1116 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8663 4.2657 -3.4789 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1590 3.9871 -5.1399 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3022 5.4852 -5.3115 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3908 6.0360 -6.3491 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0688 5.8873 -6.1079 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4923 6.6205 -4.8667 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9321 6.5492 -4.5757 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6265 5.2854 -4.3492 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3280 4.4124 -3.2123 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9883 3.7997 -3.0442 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0359 2.9685 -1.8114 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2982 3.1531 -0.7543 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6823 4.2231 -0.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5108 5.1145 0.5215 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7436 5.8442 0.6724 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9630 5.0298 0.9099 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1677 5.9691 1.1074 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3738 5.1483 1.3677 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7929 4.2072 0.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1383 4.9009 -1.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6799 0.0211 -2.3062 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7630 -0.3181 -3.3028 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1217 -0.3961 -4.4821 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3580 -0.5792 -2.9007 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6358 -0.3982 -3.9991 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0125 -0.7873 -3.5072 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1000 -2.2574 -3.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4190 -2.7214 -2.6889 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4097 -4.2406 -2.6195 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2065 -4.7195 -1.8720 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1736 -6.2387 -1.7513 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9114 -6.6895 -1.0983 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6708 -6.1399 0.2851 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6640 -6.7036 0.7287 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0929 -6.2609 2.0896 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1241 -6.6691 3.1677 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9201 -5.4759 4.2096 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2610 -6.1433 3.2690 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3500 -4.3923 3.7326 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7460 -4.4198 1.4467 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6070 -5.7681 1.6809 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4231 -3.5830 1.3787 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1599 -4.2461 3.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1029 -2.7529 3.8177 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1673 -2.0870 2.1258 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0218 -0.5689 3.5786 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9646 -1.2020 2.2556 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7485 -2.6399 3.7252 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7659 -0.9700 4.3283 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7655 -3.1056 5.2183 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6361 -1.4262 5.8367 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5665 -1.8663 6.9084 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7663 -3.1732 7.3830 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8506 -4.7273 5.6362 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5054 -4.8506 5.7702 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4328 -3.4853 7.5973 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3636 -2.1332 7.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5752 -3.3496 5.5238 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7150 -1.8846 6.4811 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9992 -2.2774 3.9210 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5551 -1.4835 4.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0730 -0.7003 5.6459 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6632 0.0773 5.7884 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9959 0.1276 3.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8896 1.3035 4.4916 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1135 2.1675 2.6900 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1091 2.0971 4.2056 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4348 0.2075 3.2354 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4132 0.3581 1.6850 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0710 2.4379 3.1235 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0693 2.7399 1.6931 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3583 0.6781 2.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6807 2.3072 1.3721 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9633 -0.5185 -2.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6873 -1.5910 -1.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1376 -0.1024 -3.7858 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8820 2.1862 -1.8355 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 2.0330 -3.1689 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1291 3.6478 -4.9875 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4831 3.4694 -6.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2167 5.9634 -4.3203 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3497 5.6697 -5.6357 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6277 5.5032 -7.3095 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6704 7.0952 -6.5474 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5985 6.3741 -6.9564 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3056 4.8034 -6.0656 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2413 7.7248 -5.1262 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1193 6.4498 -3.9861 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4606 7.1532 -5.3965 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1719 7.2145 -3.6683 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7405 5.5580 -4.2354 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6903 4.6521 -5.3029 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0661 3.5620 -3.2244 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5593 4.9546 -2.2446 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8495 2.9911 -3.8683 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1330 4.4437 -3.1217 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7503 2.1275 -1.7854 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3871 2.4869 0.1335 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7464 4.8995 -1.5440 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6964 3.7074 -0.5380 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6637 4.4736 1.4664 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4183 5.8265 0.5237 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9069 6.5762 -0.1712 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6773 6.5482 1.5726 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2797 4.3355 0.1458 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8167 4.4361 1.8444 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2044 6.6011 0.2264 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9346 6.5750 2.0158 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2271 5.8171 1.6733 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1917 4.5254 2.2901 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0777 3.3901 0.1211 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7419 3.7118 0.6356 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2272 5.0736 -1.0877 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8832 4.1992 -1.8201 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5422 5.8118 -1.1126 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1185 0.2382 -2.1452 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2520 -1.5262 -2.3781 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5935 0.6606 -4.3191 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3349 -1.0361 -4.8637 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7783 -0.4143 -4.2143 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2419 -0.2879 -2.5229 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9205 -2.7997 -4.2025 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3391 -2.5045 -2.4668 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2741 -2.3926 -3.3393 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4961 -2.3363 -1.6546 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3637 -4.5351 -2.1515 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3907 -4.6779 -3.6446 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3075 -4.4510 -2.4791 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1732 -4.3066 -0.8528 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0713 -6.5957 -1.1935 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2048 -6.6762 -2.7662 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9206 -7.8029 -0.9976 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0576 -6.3493 -1.7271 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4909 -6.4510 0.9556 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6532 -5.0266 0.2864 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4350 -6.4703 -0.0094 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5643 -7.8134 0.7471 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1699 -5.1496 2.1215 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1009 -6.6871 2.2740 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9277 -6.4992 2.8992 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2260 -7.7708 3.3291 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3191 -6.1139 4.1182 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 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 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 1 0 36 37 1 0 37 38 1 0 38 39 2 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 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 1 0 58 59 1 0 59 60 1 0 60 61 1 0 61 62 1 0 62 63 1 0 1 64 1 0 1 65 1 0 1 66 1 0 2 67 1 0 2 68 1 0 3 69 1 0 3 70 1 0 4 71 1 0 4 72 1 0 5 73 1 0 5 74 1 0 6 75 1 0 6 76 1 0 7 77 1 0 7 78 1 0 8 79 1 0 8 80 1 0 9 81 1 0 10 82 1 0 11 83 1 0 11 84 1 0 12 85 1 0 12 86 1 0 13 87 1 0 13 88 1 0 14 89 1 0 14 90 1 0 15 91 1 0 15 92 1 0 16 93 1 0 16 94 1 0 17 95 1 0 17 96 1 0 18 97 1 0 18 98 1 0 19 99 1 0 19100 1 0 23101 1 0 23102 1 0 24103 1 0 25104 1 0 25105 1 0 29106 1 0 29107 1 0 30108 1 0 30109 1 0 31110 1 0 31111 1 0 32112 1 0 32113 1 0 33114 1 0 33115 1 0 34116 1 0 34117 1 0 35118 1 0 35119 1 0 36120 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 41129 1 0 42130 1 0 42131 1 0 43132 1 0 43133 1 0 44134 1 0 44135 1 0 45136 1 0 45137 1 0 46138 1 0 46139 1 0 47140 1 0 47141 1 0 47142 1 0 51143 1 0 51144 1 0 52145 1 0 52146 1 0 53147 1 0 53148 1 0 54149 1 0 54150 1 0 55151 1 0 55152 1 0 56153 1 0 56154 1 0 57155 1 0 57156 1 0 58157 1 0 58158 1 0 59159 1 0 59160 1 0 60161 1 0 60162 1 0 61163 1 0 61164 1 0 62165 1 0 62166 1 0 63167 1 0 63168 1 0 63169 1 0 M END