HMDB0071569 RDKit 3D TG(8:0/i-20:0/a-15:0)[rac] 140139 0 0 0 0 0 0 0 0999 V2000 -0.3282 7.5025 3.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7771 7.5191 1.9926 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1242 6.1221 1.4931 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0605 5.4871 0.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2656 4.0856 0.3454 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6562 3.2285 1.4908 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9961 1.8181 1.2262 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0783 0.9813 0.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0753 1.5904 0.1447 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0366 -0.3558 0.5495 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8914 -1.2609 0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2868 -1.2224 0.6701 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1253 -1.4602 2.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3247 -0.4996 2.7616 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0131 -0.5388 4.1287 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5165 -1.4866 4.7773 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1459 0.4613 4.7602 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1564 0.1894 6.1916 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1273 1.2619 6.7278 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3883 1.2690 5.8842 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1010 -0.0344 5.8263 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3385 0.0197 4.9323 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9997 -1.3447 4.8878 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2125 -1.3867 4.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7906 -2.8004 3.9874 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9861 -2.9613 3.1289 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7059 -2.6465 1.6699 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9580 -2.8345 0.8479 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6290 -3.5107 1.0858 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4279 -3.1218 -0.3623 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9185 0.0069 0.3959 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0260 0.0870 -0.4439 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4445 -0.9743 -0.9543 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6902 1.3579 -0.7384 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7315 1.3300 -1.8097 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2136 0.8808 -3.1713 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2827 1.0033 -4.2132 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8687 0.6376 -5.5713 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5581 -0.8207 -5.7647 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1174 -1.0329 -7.2201 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8146 -0.4229 -7.5660 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5839 -1.0956 -7.1612 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3395 -1.5742 -5.7843 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9233 -2.1823 -5.7966 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5464 -2.9147 -4.5559 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4443 -4.0892 -4.2921 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1245 -4.9976 -3.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0303 -4.5247 -1.7964 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6943 -5.8061 -0.9994 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5162 -5.6071 0.4509 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6814 -5.0539 1.2009 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7973 -4.9147 0.7940 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1501 6.7351 3.7988 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2787 8.4810 3.5675 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3015 7.4381 2.5284 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4538 8.1543 1.1439 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6596 8.0010 2.4543 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9402 6.2728 0.7349 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5252 5.6008 2.3841 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8789 5.4495 1.6071 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3834 6.1572 0.0198 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5806 3.7532 -0.2642 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1145 4.2367 -0.3769 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1045 3.3706 2.2922 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6018 3.6965 1.9191 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8242 1.8204 0.4675 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4008 1.2708 2.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0115 -1.1995 -1.0917 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5455 -2.3252 0.2217 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9156 -2.0206 0.1648 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1017 -1.6112 2.6419 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5765 -2.4274 2.2525 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8396 0.5502 4.2461 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6361 1.4516 4.6980 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7510 0.1930 6.8325 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6370 -0.7828 6.3486 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6093 2.2245 6.5578 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3750 1.1164 7.7772 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2404 1.7751 4.9114 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0925 1.9752 6.4384 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4571 -0.2844 6.8513 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4172 -0.8221 5.5014 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0411 0.7293 5.3906 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0862 0.3875 3.9278 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3531 -1.6090 5.9110 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3064 -2.1534 4.5859 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0419 -0.7541 4.4258 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0347 -1.0070 2.9923 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9833 -3.4379 3.5695 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9662 -3.1455 5.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8453 -2.3196 3.4208 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2944 -4.0311 3.1708 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3920 -1.5914 1.6167 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8942 -3.7493 0.1942 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8739 -2.8496 1.4711 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0437 -1.9774 0.1523 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6423 -3.3746 1.5818 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8937 -4.5829 1.0881 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1133 -2.0540 -0.4814 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3273 -3.2829 -0.9881 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6123 -3.7227 -0.8266 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9617 2.1897 -0.9147 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2245 1.6566 0.2155 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6191 0.7539 -1.5156 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0807 2.3754 -1.9496 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3777 1.5327 -3.4310 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8864 -0.1752 -3.0827 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1098 0.2756 -3.9179 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7840 2.0073 -4.1773 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7160 0.8604 -6.2714 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9919 1.2866 -5.8307 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5127 -1.3810 -5.6592 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8226 -1.2360 -5.1105 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9507 -0.6850 -7.8548 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0603 -2.1374 -7.3466 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7945 -0.3704 -8.7040 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7375 0.6556 -7.2845 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6825 -0.4385 -7.4215 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3659 -1.9964 -7.8453 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9820 -2.5082 -5.6638 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4882 -0.8852 -4.9662 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7833 -2.8210 -6.6819 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1745 -1.3423 -5.9327 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6919 -2.2252 -3.6953 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5107 -3.2259 -4.5534 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5085 -3.7234 -4.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5193 -4.6764 -5.2366 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9342 -5.8038 -3.1948 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1969 -5.6244 -3.3857 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1777 -3.8452 -1.6162 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9794 -4.1588 -1.3640 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2867 -6.1427 -1.4271 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4159 -6.5939 -1.2715 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3695 -6.6565 0.8859 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4230 -5.8462 1.3611 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2955 -4.8078 2.2344 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0766 -4.1614 0.7051 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0347 -4.1280 0.0574 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6142 -5.6695 0.7983 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7642 -4.5224 1.8479 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 2 0 8 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 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 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 1 0 27 28 1 0 27 29 1 0 29 30 1 0 12 31 1 0 31 32 1 0 32 33 2 0 32 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 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 50 52 1 0 1 53 1 0 1 54 1 0 1 55 1 0 2 56 1 0 2 57 1 0 3 58 1 0 3 59 1 0 4 60 1 0 4 61 1 0 5 62 1 0 5 63 1 0 6 64 1 0 6 65 1 0 7 66 1 0 7 67 1 0 11 68 1 0 11 69 1 0 12 70 1 6 13 71 1 0 13 72 1 0 17 73 1 0 17 74 1 0 18 75 1 0 18 76 1 0 19 77 1 0 19 78 1 0 20 79 1 0 20 80 1 0 21 81 1 0 21 82 1 0 22 83 1 0 22 84 1 0 23 85 1 0 23 86 1 0 24 87 1 0 24 88 1 0 25 89 1 0 25 90 1 0 26 91 1 0 26 92 1 0 27 93 1 0 28 94 1 0 28 95 1 0 28 96 1 0 29 97 1 0 29 98 1 0 30 99 1 0 30100 1 0 30101 1 0 34102 1 0 34103 1 0 35104 1 0 35105 1 0 36106 1 0 36107 1 0 37108 1 0 37109 1 0 38110 1 0 38111 1 0 39112 1 0 39113 1 0 40114 1 0 40115 1 0 41116 1 0 41117 1 0 42118 1 0 42119 1 0 43120 1 0 43121 1 0 44122 1 0 44123 1 0 45124 1 0 45125 1 0 46126 1 0 46127 1 0 47128 1 0 47129 1 0 48130 1 0 48131 1 0 49132 1 0 49133 1 0 50134 1 0 51135 1 0 51136 1 0 51137 1 0 52138 1 0 52139 1 0 52140 1 0 M END