HMDB0042094 RDKit 3D TG(14:0/15:0/18:0) 152151 0 0 0 0 0 0 0 0999 V2000 5.5661 2.7224 4.7133 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8230 1.3612 5.3619 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3094 1.0341 5.1618 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6575 0.9814 3.7084 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8446 -0.0998 3.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2520 -0.0675 1.5605 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4677 -1.1502 0.8327 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8260 -1.1487 -0.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1030 -2.2094 -1.4337 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5236 -2.1286 -2.9106 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1650 -0.7893 -3.5019 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6616 -0.5544 -3.4657 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9484 -1.5926 -4.3011 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4245 -1.2524 -4.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6669 -2.1963 -5.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2056 -2.1604 -5.0819 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5686 -0.9821 -5.4864 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5954 0.2149 -4.6339 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2422 1.1331 -4.5660 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6902 0.4016 -3.7635 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9568 1.4008 -2.8855 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0433 2.7975 -3.3631 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1350 2.8607 -4.4577 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2618 2.1939 -4.0293 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0281 2.3877 -2.9125 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7260 3.2846 -2.1182 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1974 1.4591 -2.7417 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5897 1.3660 -1.2548 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4164 0.8171 -0.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5770 0.6242 0.9581 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6325 -0.3036 1.4299 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4602 -1.7168 0.8549 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4878 -2.6483 1.4052 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4898 -2.8971 2.8469 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5361 -3.6861 3.5920 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0808 -3.5850 3.5318 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4076 -4.1472 2.3155 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8894 -3.9192 2.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5314 -2.4647 2.3812 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8879 3.3776 -3.8642 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4272 4.6675 -3.5142 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1489 5.2890 -2.7483 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8421 5.1678 -4.0602 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9932 4.6102 -3.2841 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2395 5.0155 -1.8983 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1525 4.9449 -0.8956 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6228 5.2327 0.5386 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5515 4.1729 1.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8085 2.8353 1.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7457 1.7772 1.5406 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0497 0.4239 1.5546 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8057 0.4534 2.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0648 0.8043 3.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9650 -0.1218 4.5769 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4822 -1.5380 4.6720 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1732 -1.6854 5.3719 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3473 3.4505 5.0072 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6554 2.6556 3.5946 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5585 3.0791 4.9355 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1556 0.5927 4.9719 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6955 1.5064 6.4484 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6125 0.1107 5.6562 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8687 1.8594 5.6624 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5635 1.9424 3.1778 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7323 0.6722 3.6224 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7588 0.1491 3.0791 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0742 -1.0907 3.4549 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0380 0.9301 1.1441 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3500 -0.3023 1.5411 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6346 -2.1262 1.3036 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3952 -0.8793 0.9231 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9238 -1.2730 -0.7166 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5458 -0.1265 -1.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4851 -3.2033 -1.0755 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0196 -2.1282 -1.3405 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -2.9451 -3.4656 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6023 -2.3167 -3.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4957 -0.8418 -4.5739 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7350 -0.0038 -2.9865 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5122 0.4435 -3.9278 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3029 -0.5297 -2.4352 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2733 -1.5755 -5.3434 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0740 -2.6152 -3.9090 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3829 -0.2124 -4.5485 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1886 -1.4101 -3.1303 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0993 -2.1949 -6.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9358 -3.2666 -4.6912 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1328 -2.4266 -4.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1324 -3.0858 -5.6736 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6477 -1.3408 -5.6153 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2751 -0.6207 -6.5139 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9822 1.1714 -2.4373 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3174 1.3434 -1.9326 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5143 3.4332 -2.5496 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7580 2.4052 -5.3727 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3843 3.9291 -4.6495 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9570 0.4579 -3.1272 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0463 1.8789 -3.2797 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8570 2.3986 -0.9674 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4852 0.7469 -1.2044 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0273 -0.1121 -1.0141 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5667 1.5424 -0.6385 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7534 1.6094 1.4495 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6000 0.2374 1.3595 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5829 -0.3597 2.5410 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6305 0.1152 1.1839 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7776 -1.5626 -0.2393 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4349 -1.9756 0.8084 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4911 -2.2183 1.0709 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4269 -3.5920 0.8005 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6536 -1.9153 3.4295 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5268 -3.3887 3.0581 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8145 -3.5344 4.7136 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7667 -4.8179 3.5202 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6893 -2.5506 3.7723 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6633 -4.1904 4.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7759 -3.9333 1.3463 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4513 -5.3020 2.4915 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4604 -4.5005 3.1726 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5136 -4.3999 1.3911 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4877 -2.3606 1.9737 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2437 -1.8945 1.7735 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5979 -2.0898 3.4277 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8868 6.2811 -4.0825 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9347 4.8204 -5.1161 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9416 4.7126 -3.9118 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8894 3.4647 -3.2642 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1129 4.3691 -1.5386 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7141 6.0422 -1.9194 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5122 4.0628 -0.9305 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5270 5.9142 -1.0718 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1861 6.1983 0.5483 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7493 5.2984 1.2135 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4234 4.0853 0.3775 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8692 4.3393 2.0816 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5135 2.5680 -0.0382 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9270 2.9285 1.6646 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6221 1.6824 0.8735 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0825 2.0919 2.5222 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7380 -0.3893 1.8357 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7278 0.2299 0.5109 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3636 -0.5718 2.3782 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0471 1.1386 2.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4585 1.8412 3.9590 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0718 0.8072 4.3478 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9986 -0.1591 4.1826 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0546 0.2737 5.6109 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3829 -2.0228 3.6781 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2653 -2.1267 5.1962 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5357 -2.3281 4.7864 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3536 -2.1702 6.3732 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3586 -0.7382 5.5757 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 2 0 18 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 2 0 25 27 1 0 27 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 22 40 1 0 40 41 1 0 41 42 2 0 41 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 51 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 1 57 1 0 1 58 1 0 1 59 1 0 2 60 1 0 2 61 1 0 3 62 1 0 3 63 1 0 4 64 1 0 4 65 1 0 5 66 1 0 5 67 1 0 6 68 1 0 6 69 1 0 7 70 1 0 7 71 1 0 8 72 1 0 8 73 1 0 9 74 1 0 9 75 1 0 10 76 1 0 10 77 1 0 11 78 1 0 11 79 1 0 12 80 1 0 12 81 1 0 13 82 1 0 13 83 1 0 14 84 1 0 14 85 1 0 15 86 1 0 15 87 1 0 16 88 1 0 16 89 1 0 17 90 1 0 17 91 1 0 21 92 1 0 21 93 1 0 22 94 1 1 23 95 1 0 23 96 1 0 27 97 1 0 27 98 1 0 28 99 1 0 28100 1 0 29101 1 0 29102 1 0 30103 1 0 30104 1 0 31105 1 0 31106 1 0 32107 1 0 32108 1 0 33109 1 0 33110 1 0 34111 1 0 34112 1 0 35113 1 0 35114 1 0 36115 1 0 36116 1 0 37117 1 0 37118 1 0 38119 1 0 38120 1 0 39121 1 0 39122 1 0 39123 1 0 43124 1 0 43125 1 0 44126 1 0 44127 1 0 45128 1 0 45129 1 0 46130 1 0 46131 1 0 47132 1 0 47133 1 0 48134 1 0 48135 1 0 49136 1 0 49137 1 0 50138 1 0 50139 1 0 51140 1 0 51141 1 0 52142 1 0 52143 1 0 53144 1 0 53145 1 0 54146 1 0 54147 1 0 55148 1 0 55149 1 0 56150 1 0 56151 1 0 56152 1 0 M END