HMDB0102946 RDKit 3D TG(15:0/21:0/14:0) 161160 0 0 0 0 0 0 0 0999 V2000 3.3024 1.1217 -2.7871 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5618 -0.1344 -3.2082 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0781 -0.0112 -2.8556 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8811 0.1760 -1.3904 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6252 0.2947 -1.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8386 0.4823 0.3833 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3199 0.6063 0.6051 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5345 0.7757 2.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0245 0.9247 2.3177 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8162 -0.2294 1.8397 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5603 -1.5473 2.4928 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8800 -1.4881 3.9621 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6948 -2.8867 4.5522 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0657 -2.9228 5.9830 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2594 -2.1451 6.9626 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8702 -2.7480 7.0528 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0305 -2.0931 8.0789 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6078 -0.6988 7.9180 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6125 -0.4937 6.7727 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2559 0.9690 6.7398 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8071 1.3213 5.7976 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9903 1.4448 6.3170 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7373 1.5397 4.4510 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8687 1.8812 3.7140 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7589 3.2984 3.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5731 3.3951 2.3380 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2760 4.5432 1.6383 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1227 5.4892 1.7317 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9294 4.7554 0.8026 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5854 5.2785 -0.5533 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8705 5.5235 -1.3296 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6162 6.0194 -2.7176 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8676 5.0693 -3.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5939 3.7697 -3.8390 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9261 3.9730 -4.4966 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6682 2.6995 -4.7515 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9698 1.7153 -5.6317 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8162 0.5079 -5.8472 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2085 -0.2533 -4.6324 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0652 -0.8001 -3.8325 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6349 -1.5504 -2.6440 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3062 0.9280 2.6593 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5846 -0.3753 3.1085 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0997 -1.2655 2.1543 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2880 -0.8369 0.9831 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4081 -2.6548 2.5193 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1019 -3.4636 1.4893 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4133 -3.6107 0.1775 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2584 -4.5084 -0.7409 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5938 -4.6260 -2.0849 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2172 -5.4812 -3.0733 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5690 -5.3608 -3.5884 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9816 -4.1108 -4.2401 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2064 -2.8904 -3.4188 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3902 -3.0942 -2.4734 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6537 -1.8982 -1.6167 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8376 -2.1261 -0.6954 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1132 -0.9246 0.1709 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9413 -0.5756 1.0477 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9260 0.8889 -1.8967 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5348 1.8894 -2.5563 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9087 1.5459 -3.6248 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6719 -0.2574 -4.3016 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0149 -1.0025 -2.6997 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5953 -0.9249 -3.2453 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7152 0.8979 -3.3799 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1995 -0.6827 -0.7803 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3189 1.1340 -1.0872 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1598 -0.5851 -1.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9595 1.2088 -1.6078 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3899 1.4868 0.5900 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4130 -0.3311 0.9676 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7608 1.4837 0.1133 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8635 -0.3067 0.2985 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1185 -0.0966 2.6203 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0774 1.7270 2.3833 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3608 1.8271 1.7619 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2541 1.1393 3.3858 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9033 0.0193 2.0764 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8224 -0.3513 0.7343 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5249 -1.9264 2.3087 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2389 -2.2889 2.0258 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9618 -1.2448 4.0685 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3180 -0.7312 4.5060 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6896 -3.2773 4.3213 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4112 -3.5313 3.9988 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0870 -4.0295 6.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1644 -2.6058 6.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7508 -2.2525 7.9507 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2263 -1.0901 6.6226 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0125 -3.8324 7.2210 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4109 -2.6246 6.0465 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0830 -2.7078 8.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5702 -2.2509 9.0710 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4201 0.0275 7.7196 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0867 -0.3622 8.8344 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0261 -0.8768 5.8250 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3188 -1.0373 7.0927 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0027 1.2640 7.7912 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1806 1.5461 6.5188 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7447 1.9542 4.4389 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7999 4.0650 3.9253 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6237 3.4438 2.4590 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5655 5.4785 1.3865 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4962 3.8044 0.8008 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0879 6.2571 -0.4339 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0700 4.5311 -1.0451 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5700 4.6877 -1.2823 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3674 6.3838 -0.7879 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9789 6.9395 -2.6271 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5792 6.3653 -3.1339 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6475 5.5684 -4.5611 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0958 4.8349 -3.1166 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7062 3.1788 -2.9162 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9680 3.1717 -4.5330 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7761 4.4621 -5.4994 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6004 4.6361 -3.9186 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6248 2.9747 -5.2861 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9612 2.2785 -3.7681 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8324 2.1954 -6.6301 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9656 1.4220 -5.2584 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7136 0.7696 -6.4756 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2496 -0.2143 -6.5079 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8028 -1.1472 -4.9811 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9039 0.2970 -3.9649 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3995 -0.0038 -3.4685 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4577 -1.5086 -4.4049 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3869 -2.3114 -3.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8737 -2.1429 -2.0967 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1593 -0.9112 -1.9328 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2711 1.2765 2.1658 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5856 0.9160 1.8126 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5082 -3.1991 2.8846 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1102 -2.5888 3.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1936 -4.5088 1.9131 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1573 -3.1315 1.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3060 -2.6773 -0.3694 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4198 -4.0723 0.2771 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3394 -5.5144 -0.3162 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2377 -4.0562 -0.8353 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5178 -5.0513 -1.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3833 -3.5818 -2.4648 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4830 -5.4858 -3.9813 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0219 -6.5806 -2.7270 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7387 -6.2519 -4.2873 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3108 -5.5577 -2.7381 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9054 -4.3119 -4.8806 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2112 -3.8032 -5.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4963 -2.0705 -4.1391 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3467 -2.6279 -2.8212 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2793 -4.0143 -1.8916 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2541 -3.2985 -3.1731 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7397 -1.6538 -1.0606 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8725 -1.0239 -2.2600 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6784 -2.9925 -0.0305 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7070 -2.3877 -1.3325 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2996 -0.0505 -0.4958 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0088 -1.1831 0.7847 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3044 0.1824 1.7966 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6052 -1.4402 1.6620 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1474 -0.0974 0.4694 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 2 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 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 39 40 1 0 40 41 1 0 24 42 1 0 42 43 1 0 43 44 1 0 44 45 2 0 44 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 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 24101 1 1 25102 1 0 25103 1 0 29104 1 0 29105 1 0 30106 1 0 30107 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 41130 1 0 42131 1 0 42132 1 0 46133 1 0 46134 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