HMDB0295883 RDKit 3D DG(18:0/LTE4/0:0) 131130 0 0 0 0 0 0 0 0999 V2000 -14.3675 -0.7664 -0.2076 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.9671 0.3077 -1.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0870 -0.1966 -2.4757 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7982 -0.6057 -3.1286 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7974 0.5397 -3.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5442 0.1528 -3.8733 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3475 0.1595 -3.3155 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1673 0.5739 -1.9094 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2915 1.7510 -1.7311 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1929 1.6501 -1.0339 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7038 0.4648 -0.3875 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5715 0.4579 0.3239 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0839 -0.7507 0.9715 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9796 -0.8086 1.6951 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4640 -2.0090 2.3552 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7750 -2.3054 1.6866 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6585 -0.9944 2.1987 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2725 -1.3121 1.6144 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6656 -0.2690 2.0036 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3967 -1.4005 0.1461 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0490 -2.3271 -0.4078 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1811 -0.4838 -0.7465 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0333 -0.6058 -2.1317 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9220 0.5046 -2.6274 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3497 1.7286 -2.2978 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2626 -0.4753 -2.9649 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8832 0.7544 -2.8454 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5133 1.2177 -1.7087 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5677 0.4831 -0.6951 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1052 2.5498 -1.6784 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5912 2.7135 -1.6735 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3242 2.1538 -2.8449 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4547 0.7109 -2.9712 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4866 -0.0502 -2.2615 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8157 0.0685 -0.8541 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5696 1.2779 -0.3936 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9228 1.3725 -1.1069 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8116 0.1931 -0.8604 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1703 0.0010 0.5738 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8852 1.1868 1.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1570 1.5385 0.4718 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1980 0.4689 0.4744 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6290 0.0603 1.8453 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6734 -1.0064 1.7679 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9103 -0.5745 1.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9102 -1.7325 1.0294 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4430 -2.0216 3.8346 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6726 -0.9836 4.3803 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6834 -2.1645 4.6015 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7502 -1.1438 4.4535 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8692 -1.5508 5.4228 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9934 -0.6003 5.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0415 0.3761 4.5929 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0635 -0.7514 6.2413 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.5710 -0.4900 0.8516 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8575 -1.7251 -0.4626 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2859 -0.8270 -0.3746 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2710 1.1835 -1.0472 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.9634 0.6397 -0.6913 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.5112 0.6375 -3.1027 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.8540 -1.0079 -2.5271 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0565 -0.9860 -4.1383 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3428 -1.3864 -2.4934 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7337 1.1503 -2.3206 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3352 1.2570 -3.9592 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5626 -0.1803 -4.9289 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4684 -0.1392 -3.8733 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1517 0.7815 -1.3817 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7597 -0.2650 -1.3117 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5790 2.7280 -2.1987 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5767 2.5519 -0.9262 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1975 -0.4835 -0.4301 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0390 1.3878 0.3961 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6336 -1.7039 0.8753 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4494 0.1602 1.7692 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0597 -2.8865 2.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5522 -0.8759 3.2891 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0090 -0.0421 1.7173 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0326 -2.2748 2.0097 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6199 -0.6313 1.8029 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5263 0.5578 1.3461 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5297 -1.5402 -2.3984 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8973 0.4008 -2.1531 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0459 0.4615 -3.7173 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4214 1.7872 -1.2989 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9288 -1.3331 -2.6997 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9671 -0.6451 -4.0443 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7220 3.1681 -2.5642 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7238 3.1417 -0.7769 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9400 2.2842 -0.6868 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8251 3.8195 -1.6111 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8796 2.6364 -3.7779 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3678 2.6331 -2.8188 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5576 0.4997 -4.1202 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4384 0.2352 -2.7345 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2373 -1.1652 -2.4557 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4624 0.0036 -2.8974 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8280 0.1040 -0.2775 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2844 -0.8692 -0.4370 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0782 2.2023 -0.5915 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8145 1.1124 0.6891 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7574 1.5412 -2.1919 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4107 2.2845 -0.6959 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6982 0.2541 -1.5323 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3008 -0.7640 -1.1849 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8718 -0.8606 0.6245 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2729 -0.1996 1.1573 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1563 0.8967 2.2136 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2609 2.0940 1.2535 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5862 2.4354 0.9720 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9851 1.8543 -0.5843 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8561 -0.4552 -0.0456 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0632 0.8552 -0.1266 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7984 -0.3387 2.4581 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0603 0.9399 2.3856 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9319 -1.3092 2.8072 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2393 -1.8862 1.2296 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3792 0.2483 1.6358 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7132 -0.2837 -0.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6510 -1.5798 0.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3542 -2.6713 0.9470 H 0 0 0 0 0 0 0 0 0 0 0 0 17.4042 -1.7618 2.0384 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8159 -2.9549 4.1115 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7970 -0.2153 3.7659 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4038 -2.1664 5.6981 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1687 -3.1734 4.4282 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2689 -1.1838 3.4496 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4446 -0.1276 4.7183 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2578 -2.5204 5.0127 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5159 -1.6437 6.4516 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0157 -0.9025 6.0083 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 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 23 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 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 43 44 1 0 44 45 1 0 45 46 1 0 15 47 1 0 47 48 1 0 47 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 52 53 2 0 52 54 1 0 1 55 1 0 1 56 1 0 1 57 1 0 2 58 1 0 2 59 1 0 3 60 1 0 3 61 1 0 4 62 1 0 4 63 1 0 5 64 1 0 5 65 1 0 6 66 1 0 7 67 1 0 8 68 1 0 8 69 1 0 9 70 1 0 10 71 1 0 11 72 1 0 12 73 1 0 13 74 1 0 14 75 1 0 15 76 1 6 17 77 1 0 17 78 1 0 18 79 1 1 19 80 1 0 19 81 1 0 23 82 1 1 24 83 1 0 24 84 1 0 25 85 1 0 26 86 1 0 26 87 1 0 30 88 1 0 30 89 1 0 31 90 1 0 31 91 1 0 32 92 1 0 32 93 1 0 33 94 1 0 33 95 1 0 34 96 1 0 34 97 1 0 35 98 1 0 35 99 1 0 36100 1 0 36101 1 0 37102 1 0 37103 1 0 38104 1 0 38105 1 0 39106 1 0 39107 1 0 40108 1 0 40109 1 0 41110 1 0 41111 1 0 42112 1 0 42113 1 0 43114 1 0 43115 1 0 44116 1 0 44117 1 0 45118 1 0 45119 1 0 46120 1 0 46121 1 0 46122 1 0 47123 1 6 48124 1 0 49125 1 0 49126 1 0 50127 1 0 50128 1 0 51129 1 0 51130 1 0 54131 1 0 M END