HMDB0109815 RDKit 3D TG(19:0/13:0/i-13:0) 146145 0 0 0 0 0 0 0 0999 V2000 3.8698 -3.8090 5.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4246 -2.3558 5.5757 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2903 -1.7620 4.1904 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2538 -2.5442 3.3774 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1118 -1.9742 2.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1428 -2.6852 1.1645 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2896 -2.7029 1.4316 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8612 -3.1966 2.6912 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4258 -3.1770 2.5092 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0410 -3.6059 3.7917 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5263 -3.6181 3.7182 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1437 -2.2994 3.3209 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7073 -1.1691 4.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3852 0.1145 3.7711 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8610 1.3020 4.5319 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4164 1.5475 4.3513 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8679 1.9551 3.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1356 1.1853 1.8321 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3307 1.7097 0.6625 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3029 2.3877 0.8846 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6888 1.4698 -0.6631 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8036 2.0110 -1.6781 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5019 1.1960 -1.6406 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7629 -0.1579 -2.2955 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7894 -0.9004 -1.6611 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1729 -2.1396 -2.2133 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5663 -2.5204 -3.2362 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2587 -2.8877 -1.5506 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6561 -4.1176 -2.3166 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5965 -5.1497 -2.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1278 -5.7398 -1.1849 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0283 -6.7514 -1.4785 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5421 -7.3789 -0.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5462 -8.3751 -0.4308 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7528 -7.7368 -1.0606 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8631 -8.7540 -1.2872 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0235 -8.0170 -1.9103 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1895 -8.9484 -2.1839 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 -7.2739 -3.1635 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4941 1.8087 -2.4842 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7006 2.2284 -1.9362 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8208 2.0221 -0.6903 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7752 2.8697 -2.7265 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9425 3.2612 -1.8652 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6048 4.2292 -0.7876 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0523 5.5358 -1.3163 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7352 6.3966 -0.1149 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1924 7.7420 -0.5203 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9290 7.6493 -1.3398 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3988 8.9730 -1.7351 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2227 9.9231 -2.4877 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7583 9.6383 -3.8171 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7202 8.5052 -3.9087 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2206 8.3841 -5.3755 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3559 -4.0612 6.4595 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5589 -3.8949 4.6395 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0084 -4.4972 5.3550 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -1.8091 6.0829 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5282 -2.2272 6.1895 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9078 -0.7393 4.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2542 -1.8168 3.6771 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6590 -3.6010 3.2607 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3447 -2.6541 3.9583 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9091 -0.8579 2.0509 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1550 -1.9839 1.5319 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2543 -2.2200 0.1083 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5383 -3.7474 0.9262 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6560 -1.6269 1.2875 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8018 -3.2140 0.5672 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5999 -4.2010 3.0216 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7468 -2.5051 3.5718 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6688 -3.9266 1.7269 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7016 -2.2003 2.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6484 -3.0559 4.6778 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7200 -4.6794 3.9508 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0119 -3.9990 4.6412 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8249 -4.3512 2.9143 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2551 -2.4164 3.4931 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0209 -2.1273 2.2505 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6055 -1.0858 4.2923 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0665 -1.4177 5.2360 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4666 -0.0016 4.1266 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4620 0.1664 2.7057 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1496 1.2212 5.5960 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4086 2.2004 4.1441 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1497 2.3859 5.0802 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7716 0.7146 4.7452 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1113 3.0558 2.8532 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 2.0124 3.1527 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0476 0.1207 1.8386 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1959 1.4530 1.4841 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2410 1.9211 -2.6692 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5453 3.0494 -1.3966 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1537 1.1350 -0.6394 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1265 0.0269 -3.3374 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1826 -0.7264 -2.3921 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1627 -2.2090 -1.5420 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9368 -3.1218 -0.5291 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5271 -4.5858 -1.7725 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0441 -3.8329 -3.3123 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7798 -4.8126 -3.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0821 -6.0071 -3.0417 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8594 -5.0286 -0.4064 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9851 -6.3415 -0.7755 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4362 -7.5544 -2.1241 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1954 -6.2085 -1.9575 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4040 -7.8379 0.3617 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1407 -6.6185 0.5129 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2139 -9.2767 -0.9894 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8807 -8.7236 0.5862 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1516 -6.9986 -0.3156 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5526 -7.1858 -1.9919 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1774 -9.1224 -0.3039 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5157 -9.5639 -1.9800 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3254 -7.2396 -1.1506 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1175 -8.3979 -1.8899 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2560 -9.1616 -3.2633 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0837 -9.8760 -1.5882 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9685 -7.9023 -3.7691 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5543 -7.0552 -3.7802 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1579 -6.3011 -2.9517 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3360 3.7241 -3.2771 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1085 2.1439 -3.5004 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2874 2.3155 -1.3587 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7840 3.5847 -2.4982 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5923 4.5146 -0.3064 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9705 3.8708 0.0144 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8443 6.0503 -1.8724 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1289 5.3554 -1.8739 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6493 6.5801 0.4973 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0151 5.8862 0.5604 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9423 8.2779 0.4439 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9614 8.3463 -1.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1302 7.2184 -0.5924 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9192 6.9373 -2.1407 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0461 9.4426 -0.8002 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5345 8.7723 -2.3520 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0981 10.3115 -1.8512 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5978 10.8898 -2.5583 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3279 10.5594 -4.1796 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9177 9.4795 -4.5610 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6101 8.7302 -3.2981 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2544 7.5365 -3.7242 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7371 9.3281 -5.6327 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3469 8.1669 -5.9945 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8935 7.5020 -5.3814 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 1 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 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 28 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 37 39 1 0 23 40 1 0 40 41 1 0 41 42 2 0 41 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 53 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 6 67 1 0 7 68 1 0 7 69 1 0 8 70 1 0 8 71 1 0 9 72 1 0 9 73 1 0 10 74 1 0 10 75 1 0 11 76 1 0 11 77 1 0 12 78 1 0 12 79 1 0 13 80 1 0 13 81 1 0 14 82 1 0 14 83 1 0 15 84 1 0 15 85 1 0 16 86 1 0 16 87 1 0 17 88 1 0 17 89 1 0 18 90 1 0 18 91 1 0 22 92 1 0 22 93 1 0 23 94 1 1 24 95 1 0 24 96 1 0 28 97 1 0 28 98 1 0 29 99 1 0 29100 1 0 30101 1 0 30102 1 0 31103 1 0 31104 1 0 32105 1 0 32106 1 0 33107 1 0 33108 1 0 34109 1 0 34110 1 0 35111 1 0 35112 1 0 36113 1 0 36114 1 0 37115 1 0 38116 1 0 38117 1 0 38118 1 0 39119 1 0 39120 1 0 39121 1 0 43122 1 0 43123 1 0 44124 1 0 44125 1 0 45126 1 0 45127 1 0 46128 1 0 46129 1 0 47130 1 0 47131 1 0 48132 1 0 48133 1 0 49134 1 0 49135 1 0 50136 1 0 50137 1 0 51138 1 0 51139 1 0 52140 1 0 52141 1 0 53142 1 0 53143 1 0 54144 1 0 54145 1 0 54146 1 0 M END