HMDB0110375 RDKit 3D TG(19:0/a-17:0/8:0)[rac] 143142 0 0 0 0 0 0 0 0999 V2000 5.0270 5.5962 -2.0771 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0924 4.4396 -2.3709 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8131 3.1546 -2.0904 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2721 3.0154 -0.6648 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1455 3.0493 0.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1690 1.9338 0.0662 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8043 0.5841 0.1511 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4039 0.2785 1.4814 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4209 0.2806 2.6265 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3676 -0.7473 2.3934 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3544 -0.8318 3.4877 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9457 -1.1711 4.8209 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9022 -1.2823 5.8771 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0698 -0.0607 6.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9154 1.1475 6.4483 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0269 2.3282 6.6736 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8839 3.5518 7.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7994 3.8818 5.8410 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0556 4.2062 4.6222 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8541 5.4103 4.2772 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5156 3.2357 3.7578 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1823 3.6320 2.6135 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7370 2.5040 1.7990 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9139 1.8296 2.5187 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5432 0.9825 1.5471 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6703 0.2555 1.8747 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1238 0.3311 3.0353 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3063 -0.5931 0.8000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5750 -1.1945 1.2537 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6241 -2.1580 2.3541 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0302 -3.4943 2.2187 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6070 -3.7126 1.9641 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6326 -3.1925 2.9657 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2399 -3.5825 2.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3870 3.1365 0.6634 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0128 2.7756 -0.6328 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1201 1.9057 -0.7228 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6497 3.4006 -1.8114 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1582 2.7593 -3.0678 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5208 1.3132 -3.1483 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0238 0.6627 -4.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4544 0.7294 -4.5510 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0830 0.1510 -5.7335 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1060 -1.2937 -5.9889 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1946 -2.0020 -6.0682 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0068 -3.4683 -6.5133 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8499 -4.2600 -5.5957 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3691 -4.4184 -4.2135 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8896 -5.1303 -3.9436 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9833 -6.5725 -4.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7600 -6.9554 -5.6703 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3820 -7.1227 -3.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6973 -6.9481 -2.4409 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2682 5.7099 -1.0186 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9718 5.3715 -2.6325 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6215 6.5529 -2.4802 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9310 4.4656 -3.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1081 4.5377 -1.9174 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7326 3.1473 -2.7199 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2187 2.2699 -2.4014 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8215 2.0728 -0.5441 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9271 3.8846 -0.4177 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 2.8827 1.3368 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6620 4.0345 0.3998 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3068 2.0368 0.7705 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7166 2.0229 -0.9504 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5900 0.4961 -0.6140 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0408 -0.1844 -0.1331 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2117 0.9701 1.7252 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8467 -0.7393 1.4350 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0111 1.2957 2.7836 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9996 0.0206 3.5370 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8522 -1.7343 2.2642 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8207 -0.4872 1.4597 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5875 -1.5668 3.2491 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8346 0.1632 3.6112 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4467 -2.1563 4.7241 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7157 -0.4041 5.0527 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3764 -1.6413 6.8186 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1943 -2.1001 5.5704 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5824 0.1160 5.2384 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5843 -0.2622 6.9747 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6941 1.3314 5.6974 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4594 0.9535 7.4147 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5364 2.5908 5.7376 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7446 2.1647 7.4349 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5302 3.3681 7.8854 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2049 4.3811 7.2377 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3095 4.8443 6.1634 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5453 3.0891 5.6885 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0326 4.3111 2.9051 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4644 4.2894 1.9613 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0143 1.7851 1.4793 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5457 1.1982 3.3299 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6143 2.5671 2.9093 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5794 -1.3327 0.4739 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5538 0.1133 -0.0582 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1444 -1.6602 0.3752 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2688 -0.3281 1.5236 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7385 -2.3332 2.5681 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3062 -1.6628 3.3304 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2963 -4.1503 3.1215 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5891 -4.0633 1.3878 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4639 -4.8638 2.0264 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2301 -3.5063 0.9372 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8096 -3.6712 3.9571 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6200 -2.0994 3.0878 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2720 -4.5730 1.9252 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9053 -2.8083 1.7453 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5915 -3.6587 3.3295 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7575 3.3646 -1.7287 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3806 4.4979 -1.8529 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0491 2.9203 -3.0821 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6295 3.2937 -3.9230 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2469 0.7441 -2.2731 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6427 1.2590 -3.2425 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4116 1.3319 -5.2912 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4858 -0.2855 -4.6015 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9480 0.3946 -3.5817 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7555 1.8424 -4.5539 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5551 0.6151 -6.6652 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1277 0.6078 -5.9009 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7148 -1.4615 -6.9459 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7675 -1.7427 -5.1763 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5911 -2.0630 -5.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8592 -1.5316 -6.7764 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5170 -3.3794 -7.4949 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9714 -3.9298 -6.7075 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1055 -5.2077 -6.0844 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8545 -3.7261 -5.5182 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1839 -5.0022 -3.6665 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4124 -3.4297 -3.6506 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7951 -4.6258 -4.3685 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0683 -5.0364 -2.8215 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2728 -7.1591 -3.5751 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4312 -7.8405 -5.9600 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0754 -6.1633 -6.3332 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2610 -7.3683 -5.8468 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4331 -8.1651 -4.2212 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1068 -6.5532 -4.5024 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0067 -5.9173 -2.1874 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6191 -7.5717 -2.2435 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9239 -7.3614 -1.7757 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 23 35 1 0 35 36 1 0 36 37 2 0 36 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 52 53 1 0 1 54 1 0 1 55 1 0 1 56 1 0 2 57 1 0 2 58 1 0 3 59 1 0 3 60 1 0 4 61 1 0 4 62 1 0 5 63 1 0 5 64 1 0 6 65 1 0 6 66 1 0 7 67 1 0 7 68 1 0 8 69 1 0 8 70 1 0 9 71 1 0 9 72 1 0 10 73 1 0 10 74 1 0 11 75 1 0 11 76 1 0 12 77 1 0 12 78 1 0 13 79 1 0 13 80 1 0 14 81 1 0 14 82 1 0 15 83 1 0 15 84 1 0 16 85 1 0 16 86 1 0 17 87 1 0 17 88 1 0 18 89 1 0 18 90 1 0 22 91 1 0 22 92 1 0 23 93 1 6 24 94 1 0 24 95 1 0 28 96 1 0 28 97 1 0 29 98 1 0 29 99 1 0 30100 1 0 30101 1 0 31102 1 0 31103 1 0 32104 1 0 32105 1 0 33106 1 0 33107 1 0 34108 1 0 34109 1 0 34110 1 0 38111 1 0 38112 1 0 39113 1 0 39114 1 0 40115 1 0 40116 1 0 41117 1 0 41118 1 0 42119 1 0 42120 1 0 43121 1 0 43122 1 0 44123 1 0 44124 1 0 45125 1 0 45126 1 0 46127 1 0 46128 1 0 47129 1 0 47130 1 0 48131 1 0 48132 1 0 49133 1 0 49134 1 0 50135 1 0 51136 1 0 51137 1 0 51138 1 0 52139 1 0 52140 1 0 53141 1 0 53142 1 0 53143 1 0 M END