HMDB0042066 RDKit 3D TG(14:0/14:0/22:0) 161160 0 0 0 0 0 0 0 0999 V2000 5.6198 -8.0239 -5.1081 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4355 -7.6124 -6.2929 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1942 -6.1277 -6.5912 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7114 -5.9259 -6.8932 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4265 -4.4887 -7.1917 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9959 -4.2532 -7.4247 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0340 -4.1444 -6.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8734 -5.0165 -5.2105 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8778 -4.9376 -4.1056 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8594 -3.5443 -3.4839 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8210 -3.3902 -2.3628 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6328 -4.2920 -1.1954 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2457 -4.1728 -0.5924 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0942 -5.0025 0.6413 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6757 -4.9096 1.1476 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5072 -5.6468 2.4599 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3600 -5.0259 3.5436 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9450 -3.5353 3.7455 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4427 -3.5480 4.1991 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2370 -2.3668 4.4819 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9378 -1.3339 5.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2232 -0.4404 5.2594 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4017 -0.7742 5.5107 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0569 0.8524 4.7826 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9817 1.8461 4.5401 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0458 1.5538 3.5204 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0863 2.5999 3.5019 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8420 3.8802 3.1741 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4094 4.4600 2.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1627 3.7391 1.0529 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2518 5.9596 1.9422 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0044 6.3783 0.5258 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9463 7.8990 0.4793 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8383 8.4900 1.2656 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5395 8.1120 0.6516 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5788 8.7098 1.5236 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9998 8.7011 1.1584 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5993 7.3944 0.8218 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1792 6.8262 -0.4897 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8616 5.4764 -0.6824 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4722 4.9146 -2.0168 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0082 4.7733 -2.2404 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7823 4.1387 -3.6095 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3959 1.2617 2.2940 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5439 -0.0019 1.7149 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3330 -0.7567 2.4141 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9456 -0.5227 0.4993 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0969 0.2308 -0.1967 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3443 0.5279 0.6395 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3723 1.2060 -0.2453 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6319 1.6050 0.4214 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3962 0.4396 1.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6282 1.0423 1.6183 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6288 0.2711 2.3497 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3442 -0.2903 3.6913 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2456 -1.2640 3.8764 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2029 -1.7479 5.3543 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9564 -0.5919 6.2816 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8843 -1.1187 7.7118 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6292 -7.2420 -4.3178 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5538 -8.2266 -5.3657 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0047 -8.9998 -4.6878 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9955 -8.1544 -7.1803 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4988 -7.8545 -6.1853 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7357 -5.8026 -7.4909 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4433 -5.5340 -5.6875 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5292 -6.5054 -7.8785 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1012 -6.4083 -6.1737 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0600 -4.1138 -8.0376 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8012 -3.8918 -6.3004 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9317 -3.2710 -8.0564 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5906 -5.0392 -8.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1153 -3.0475 -5.9515 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9439 -4.0738 -6.8335 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8479 -4.8950 -4.7311 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8457 -6.0953 -5.5560 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8743 -5.2268 -4.3735 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5172 -5.6160 -3.2680 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8380 -3.3994 -3.0709 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9909 -2.7380 -4.2342 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8550 -3.5224 -2.7748 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7957 -2.3162 -2.0402 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7333 -5.3484 -1.5875 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4489 -4.1344 -0.4754 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0877 -3.1186 -0.3417 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5352 -4.5310 -1.3667 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3264 -6.0676 0.3409 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8509 -4.7775 1.4158 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2440 -3.9105 1.1219 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0543 -5.5091 0.4144 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4983 -5.8258 2.7557 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9915 -6.6578 2.2727 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4366 -5.1024 3.3826 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0943 -5.5173 4.4963 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0831 -3.0469 2.7480 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7261 -3.1567 4.4068 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5466 -4.3080 5.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0289 -4.0971 3.3643 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4276 -1.8127 3.4743 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3129 -2.7590 4.6467 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9404 -1.6966 6.5262 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8428 -0.6309 5.4743 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4814 2.2076 5.4888 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3900 2.7428 4.1728 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5740 0.6258 3.9090 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5182 2.6098 4.5722 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0059 2.1683 2.9515 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2360 6.3744 2.2555 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4287 6.2627 2.6240 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8707 6.0706 -0.0925 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1207 5.9016 0.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8977 8.2819 0.8729 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8784 8.2012 -0.5942 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9001 9.5839 1.2355 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8521 8.1964 2.3207 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6214 7.0006 0.7553 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5586 8.4609 -0.3762 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2761 9.7708 1.8170 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5244 8.1545 2.5351 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5551 9.1492 2.0593 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1919 9.4248 0.2939 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7264 7.4087 0.9070 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3248 6.5987 1.5992 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7008 7.4862 -1.2725 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1285 6.7698 -0.6824 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9660 5.6949 -0.7552 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5879 4.8231 0.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9145 5.5924 -2.7919 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9845 3.9209 -2.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5812 5.8149 -2.3523 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4946 4.2016 -1.4831 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8363 3.5532 -3.6214 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6874 4.8989 -4.4086 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6112 3.4445 -3.8420 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5525 -1.5782 0.6411 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8234 -0.7275 -0.2139 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4878 -0.3870 -1.0595 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2710 1.1643 -0.6833 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1456 1.1533 1.5043 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7661 -0.4392 0.9657 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9360 2.0809 -0.7389 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6169 0.4671 -1.0745 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2948 2.1032 -0.3053 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3868 2.3595 1.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6877 -0.2410 0.2147 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7520 -0.1273 1.7144 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1295 1.5724 0.7309 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2779 1.9539 2.2362 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5497 0.9409 2.5049 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0939 -0.5513 1.6974 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2297 0.5954 4.4186 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2728 -0.7892 4.1221 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2396 -0.8060 3.7044 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3623 -2.1481 3.2577 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4838 -2.5502 5.4994 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2222 -2.1759 5.5499 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0682 0.0019 6.0441 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8542 0.1004 6.2902 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6074 -0.3077 8.3892 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1339 -1.9628 7.7511 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8747 -1.5236 7.9861 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 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 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 2 0 29 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 26 44 1 0 44 45 1 0 45 46 2 0 45 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 54 55 1 0 55 56 1 0 56 57 1 0 57 58 1 0 58 59 1 0 1 60 1 0 1 61 1 0 1 62 1 0 2 63 1 0 2 64 1 0 3 65 1 0 3 66 1 0 4 67 1 0 4 68 1 0 5 69 1 0 5 70 1 0 6 71 1 0 6 72 1 0 7 73 1 0 7 74 1 0 8 75 1 0 8 76 1 0 9 77 1 0 9 78 1 0 10 79 1 0 10 80 1 0 11 81 1 0 11 82 1 0 12 83 1 0 12 84 1 0 13 85 1 0 13 86 1 0 14 87 1 0 14 88 1 0 15 89 1 0 15 90 1 0 16 91 1 0 16 92 1 0 17 93 1 0 17 94 1 0 18 95 1 0 18 96 1 0 19 97 1 0 19 98 1 0 20 99 1 0 20100 1 0 21101 1 0 21102 1 0 25103 1 0 25104 1 0 26105 1 1 27106 1 0 27107 1 0 31108 1 0 31109 1 0 32110 1 0 32111 1 0 33112 1 0 33113 1 0 34114 1 0 34115 1 0 35116 1 0 35117 1 0 36118 1 0 36119 1 0 37120 1 0 37121 1 0 38122 1 0 38123 1 0 39124 1 0 39125 1 0 40126 1 0 40127 1 0 41128 1 0 41129 1 0 42130 1 0 42131 1 0 43132 1 0 43133 1 0 43134 1 0 47135 1 0 47136 1 0 48137 1 0 48138 1 0 49139 1 0 49140 1 0 50141 1 0 50142 1 0 51143 1 0 51144 1 0 52145 1 0 52146 1 0 53147 1 0 53148 1 0 54149 1 0 54150 1 0 55151 1 0 55152 1 0 56153 1 0 56154 1 0 57155 1 0 57156 1 0 58157 1 0 58158 1 0 59159 1 0 59160 1 0 59161 1 0 M END