HMDB0072505 RDKit 3D TG(8:0/i-18:0/a-17:0)[rac] 140139 0 0 0 0 0 0 0 0999 V2000 -2.4534 1.8887 0.2649 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4362 2.5505 1.1864 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7148 1.7775 1.3313 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4402 1.5845 0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7835 2.9195 -0.5510 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5079 2.9027 -1.8475 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8337 2.2589 -3.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5307 2.8957 -3.3635 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1106 3.8432 -2.6469 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7520 2.5121 -4.4418 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5051 3.1675 -4.7089 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5475 2.8526 -3.6474 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1095 1.4236 -3.5808 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0263 0.3922 -3.6791 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6328 -0.1308 -4.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2838 0.4003 -5.9050 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6123 -1.1979 -4.8983 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2779 -1.7207 -3.7009 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2655 -2.3063 -2.6849 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0151 -2.8503 -1.5172 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2610 -3.5048 -0.4496 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2529 -2.8262 0.3640 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0259 -2.2866 -0.2756 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2596 -3.3639 -1.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9904 -2.7544 -1.6165 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7531 -3.8030 -2.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1440 -4.9887 -1.5365 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8734 -5.9738 -2.4294 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2901 -7.2116 -1.6739 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0088 -8.1585 -2.6232 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0968 -7.9226 -1.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0855 -8.3607 -2.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3212 3.6008 -3.7496 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1333 4.4563 -2.7595 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5997 4.5345 -1.7302 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3697 5.2349 -2.8596 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5991 4.5824 -2.3296 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5284 4.2350 -0.8591 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8657 3.6012 -0.5228 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9697 3.1913 0.9321 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8016 4.3517 1.8539 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9225 3.9341 3.2839 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9131 2.9098 3.7111 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0812 2.5335 5.1708 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1055 1.5293 5.6542 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0494 0.1580 5.1484 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1420 -0.7927 5.3698 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4764 -0.6264 4.7552 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4929 -0.7140 3.2475 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9321 -0.5508 2.7907 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0306 -0.6364 1.2722 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4433 0.8095 3.1734 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7938 1.7331 -0.7555 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5420 2.5433 0.2464 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1651 0.8948 0.7057 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9454 2.5160 2.2091 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5472 3.6092 0.9659 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3456 2.2282 2.1288 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4298 0.7550 1.6711 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7507 0.9954 -0.6247 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3702 1.0348 0.2566 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9113 3.6047 -0.5112 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5047 3.3852 0.1968 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5243 2.4726 -1.7126 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6797 3.9834 -2.1295 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6926 1.1796 -2.9086 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5095 2.4020 -3.8972 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7113 4.3025 -4.6520 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1566 2.9812 -5.7237 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0259 3.1415 -2.6413 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6376 1.3072 -2.5574 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2151 1.2454 -4.2608 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1437 -2.0481 -5.4801 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4114 -0.8077 -5.6151 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0006 -1.0742 -3.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8775 -2.6425 -3.9974 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6871 -1.4313 -2.3785 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6201 -3.0202 -3.1857 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6999 -2.0353 -1.0872 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7625 -3.5907 -1.9467 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0431 -3.9105 0.2981 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8177 -4.4651 -0.9125 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7255 -1.9588 0.9147 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8878 -3.5251 1.1933 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3318 -2.0226 0.6145 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1268 -1.3479 -0.8133 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0503 -4.1445 -0.2765 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8619 -3.8640 -1.8045 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7862 -1.9300 -2.3007 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6898 -2.3992 -0.8308 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1319 -4.1596 -3.2517 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6455 -3.3109 -2.8294 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7995 -4.6682 -0.7034 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2517 -5.4915 -1.1457 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2089 -6.2647 -3.2793 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7785 -5.4940 -2.8220 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9779 -6.9502 -0.8614 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0868 -8.1748 -2.3722 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6153 -9.1870 -2.5180 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8905 -7.7924 -3.6683 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6467 -7.2791 -0.2985 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5053 -8.8258 -0.5378 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5070 -9.2163 -1.6260 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3561 -7.5470 -2.2548 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5634 -8.7548 -2.9794 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5311 5.6716 -3.8864 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2072 6.1522 -2.2171 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7105 3.5964 -2.8736 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5291 5.1319 -2.5792 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7639 3.4704 -0.6696 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3723 5.1187 -0.2236 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9855 2.6663 -1.1191 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7175 4.2634 -0.7881 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9925 2.7886 1.0784 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2799 2.3397 1.1524 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7815 4.7998 1.7346 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6037 5.0909 1.6105 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9433 3.6685 3.5889 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6834 4.8522 3.9150 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9127 2.0357 3.0965 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8902 3.3914 3.5580 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1260 2.3701 5.4282 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8152 3.5085 5.7326 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1147 1.5217 6.8054 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0626 1.9807 5.4810 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9009 0.2380 4.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0919 -0.3076 5.5443 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3452 -0.9258 6.4967 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7889 -1.8427 5.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1202 -1.4856 5.1426 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9683 0.3022 5.0454 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1456 -1.7549 2.9505 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8603 0.0130 2.7748 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5676 -1.3375 3.2243 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1108 -0.7793 1.0461 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4410 -1.4946 0.9491 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7348 0.3207 0.7974 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9376 1.3318 2.3205 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5942 1.4212 3.4780 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2299 0.7679 3.9746 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 28 29 1 0 29 30 1 0 29 31 1 0 31 32 1 0 12 33 1 0 33 34 1 0 34 35 2 0 34 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 1 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 27 94 1 0 28 95 1 0 28 96 1 0 29 97 1 0 30 98 1 0 30 99 1 0 30100 1 0 31101 1 0 31102 1 0 32103 1 0 32104 1 0 32105 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