HMDB0110046 RDKit 3D TG(19:0/14:0/i-20:0) 170169 0 0 0 0 0 0 0 0999 V2000 4.5829 -5.3855 -4.6824 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3538 -4.9299 -3.9288 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8842 -3.5718 -4.4041 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6672 -3.0984 -3.6846 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8543 -2.9636 -2.1849 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5485 -2.4831 -1.5763 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6055 -2.3158 -0.0996 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6051 -1.3151 0.4016 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3554 0.0629 -0.1166 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3647 1.0869 0.4233 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9908 2.3977 -0.1719 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7968 3.5762 0.2202 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7759 3.8608 1.7047 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3431 4.0674 2.1442 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1642 4.3894 3.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6631 3.4418 4.5804 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2713 2.0510 4.6708 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0937 1.5671 4.9024 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1517 1.7960 3.9367 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3982 2.8761 3.4114 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0069 0.7370 3.5122 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0217 0.9725 2.5603 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7915 -0.3303 2.2591 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8695 0.0523 1.3384 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4990 0.7117 0.1393 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4721 1.0671 -0.8043 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6533 0.6808 -0.4213 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3091 1.7636 -2.0491 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7304 1.0612 -3.2321 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8052 2.0702 -4.3797 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2935 1.6311 -5.6729 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8201 1.3130 -5.7745 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5364 0.8753 -7.1899 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1285 0.5840 -7.5255 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5445 -0.5033 -6.6369 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8582 -0.8153 -6.9819 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9167 0.1953 -6.8567 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3079 0.7341 -5.5567 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4199 1.5046 -4.6858 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8902 2.8015 -5.1854 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0348 3.3921 -4.0641 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5703 4.7173 -4.4425 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3932 5.2907 -3.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6005 5.5378 -2.0815 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5337 6.1136 -1.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4962 6.5689 -2.2528 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9061 -1.3159 1.7785 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7562 -2.4556 2.5929 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4046 -2.5297 3.7019 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9173 -3.6192 2.3192 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6339 -3.6230 3.1562 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0891 -4.8688 2.8191 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4188 -5.0832 3.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4039 -4.0121 3.2149 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7554 -4.1560 3.7608 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9597 -4.2158 5.2065 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6091 -3.1114 6.0966 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2106 -2.7400 6.3711 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4422 -3.8254 7.1108 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0378 -3.3949 7.3638 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0656 -2.1391 8.2089 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5569 -1.8441 8.3598 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3276 -5.8009 -3.9896 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2190 -6.1747 -5.4057 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9646 -4.5102 -5.2478 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6148 -4.9246 -2.8515 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5215 -5.6324 -4.0464 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5960 -3.7075 -5.4707 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7016 -2.8327 -4.4023 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4514 -2.0470 -4.0419 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7966 -3.7271 -3.8615 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6583 -2.2947 -1.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0399 -3.9743 -1.7968 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2693 -3.2219 -1.7850 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2112 -1.5267 -2.0242 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6802 -3.2843 0.4444 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4052 -1.9132 0.2107 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6124 -1.6940 0.0783 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6042 -1.3680 1.4944 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3392 0.3780 0.1744 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4893 0.0828 -1.2205 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3552 0.7146 0.0556 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3940 1.0339 1.5088 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8914 2.5866 -0.1048 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1497 2.2781 -1.2918 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3766 4.4607 -0.2893 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8445 3.4828 -0.0957 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3151 4.8047 1.8708 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2938 3.0566 2.2194 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9834 4.9550 1.5411 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7050 3.2270 1.8072 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8247 5.3522 3.7614 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1647 4.8423 3.7647 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4125 3.9268 5.6053 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7994 3.5699 4.6050 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8823 1.6192 5.5667 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7326 1.5229 3.7537 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0517 0.4542 5.2013 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4654 1.9997 5.9106 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5251 1.3477 1.6410 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7289 1.7680 2.8647 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2118 -0.6441 3.2206 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5859 0.7260 1.8518 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4649 -0.8811 1.1088 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3432 2.0963 -2.3877 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7645 2.7394 -1.9772 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6678 0.8518 -3.0802 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3356 0.2077 -3.5291 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8934 2.3337 -4.4847 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3365 3.0383 -4.0517 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9039 0.7945 -6.1248 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4599 2.4751 -6.4124 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5840 0.4990 -5.0857 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2161 2.2096 -5.5909 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1259 -0.0674 -7.3987 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9328 1.6077 -7.9296 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4628 1.4284 -7.7003 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1759 0.0607 -8.5571 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7652 -0.2650 -5.6001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1428 -1.4350 -6.9119 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8338 -1.2544 -8.0342 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1347 -1.7383 -6.3709 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8626 -0.2981 -7.2873 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7423 1.0024 -7.6354 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6324 -0.1787 -4.9277 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3203 1.2512 -5.6678 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0758 1.8028 -3.7790 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6456 0.8776 -4.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7096 3.5408 -5.3408 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2818 2.8066 -6.0692 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7519 3.5088 -3.2036 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7375 2.6650 -3.7657 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2045 5.3678 -4.8432 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2933 4.5015 -5.2834 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9583 6.1876 -3.6039 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1481 4.5011 -3.0557 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1430 4.6349 -1.6501 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4280 5.4692 -0.8979 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7606 7.1680 -1.1698 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9420 6.0386 -0.0538 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8262 6.8435 -1.2091 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3540 6.1026 -2.7338 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1430 7.5123 -2.6892 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6614 -3.7510 1.2486 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5003 -4.5418 2.5910 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1125 -2.6914 2.8799 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9376 -3.6703 4.2145 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1831 -5.1213 1.7622 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5627 -5.7125 3.2332 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8331 -6.0184 2.9910 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2521 -5.3830 4.5174 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 -3.9788 2.0518 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0451 -2.9781 3.4177 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3558 -3.2581 3.3205 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2128 -5.0704 3.2402 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4091 -5.1368 5.6322 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0632 -4.5271 5.3511 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0973 -2.1666 5.6690 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1251 -3.2888 7.1029 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2623 -1.8928 7.1469 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6388 -2.3178 5.5554 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4824 -4.8107 6.6908 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9324 -3.9049 8.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6049 -3.2726 6.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4351 -4.2163 7.9814 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3915 -1.2867 7.6860 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3903 -2.3783 9.1852 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9534 -2.5534 9.0999 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0237 -2.1018 7.3797 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7250 -0.7786 8.6040 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 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 44 46 1 0 23 47 1 0 47 48 1 0 48 49 2 0 48 50 1 0 50 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 1 63 1 0 1 64 1 0 1 65 1 0 2 66 1 0 2 67 1 0 3 68 1 0 3 69 1 0 4 70 1 0 4 71 1 0 5 72 1 0 5 73 1 0 6 74 1 0 6 75 1 0 7 76 1 0 7 77 1 0 8 78 1 0 8 79 1 0 9 80 1 0 9 81 1 0 10 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 22100 1 0 22101 1 0 23102 1 1 24103 1 0 24104 1 0 28105 1 0 28106 1 0 29107 1 0 29108 1 0 30109 1 0 30110 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 40130 1 0 41131 1 0 41132 1 0 42133 1 0 42134 1 0 43135 1 0 43136 1 0 44137 1 0 45138 1 0 45139 1 0 45140 1 0 46141 1 0 46142 1 0 46143 1 0 50144 1 0 50145 1 0 51146 1 0 51147 1 0 52148 1 0 52149 1 0 53150 1 0 53151 1 0 54152 1 0 54153 1 0 55154 1 0 55155 1 0 56156 1 0 56157 1 0 57158 1 0 57159 1 0 58160 1 0 58161 1 0 59162 1 0 59163 1 0 60164 1 0 60165 1 0 61166 1 0 61167 1 0 62168 1 0 62169 1 0 62170 1 0 M END