HMDB0095653 RDKit 3D TG(12:0/a-17:0/13:0)[rac] 137136 0 0 0 0 0 0 0 0999 V2000 5.6252 3.0798 -2.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1082 3.2802 -2.8565 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6854 3.5561 -4.2762 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2260 3.7629 -4.4506 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6651 4.9395 -3.6559 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3404 6.1761 -4.0849 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9702 7.4621 -3.4599 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1727 7.6946 -2.0322 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5405 6.9431 -0.9563 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0806 6.9294 -0.7741 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8033 6.3813 -1.8194 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2897 6.4853 -1.3679 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4442 5.7148 -0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2839 6.3095 0.9850 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7522 4.3692 -0.0807 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8721 3.6759 1.1569 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1766 2.1896 0.8838 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1972 1.5453 2.2356 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0771 1.8879 3.0063 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8781 1.3559 4.2537 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7692 0.5187 4.6408 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7612 1.6812 5.1274 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3296 0.6883 5.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1123 0.2780 4.1502 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4933 -0.4323 3.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1146 -1.7644 3.3403 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8949 -2.7752 3.8686 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9841 -3.0454 2.8610 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9904 -4.0743 3.4019 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0629 -4.3111 2.3481 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0805 -5.3148 2.8419 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7427 -4.8099 4.1084 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0986 1.7514 0.0592 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3056 1.3928 -1.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5339 1.5027 -1.6488 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3633 0.9242 -2.2504 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1812 0.1562 -1.7698 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5873 -1.1009 -1.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5931 -1.9014 -0.5864 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4331 -2.4456 -1.6555 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9660 -3.4844 -2.5761 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7235 -4.8551 -1.9164 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3754 -5.8252 -2.9766 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9048 -5.7290 -3.7127 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1479 -6.1322 -3.0501 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6542 -5.5546 -1.8127 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9393 -4.0928 -1.8034 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4968 -3.5965 -0.4994 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6257 -3.8155 0.6919 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8563 -4.1922 -0.2778 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7714 -3.7815 -1.4318 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9116 2.0077 -2.8299 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0070 3.5728 -1.8499 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0422 3.6606 -3.6203 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6843 2.3148 -2.5081 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7733 4.0517 -2.1394 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9417 2.6182 -4.8502 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2400 4.3604 -4.7530 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5860 2.8935 -4.2178 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0574 3.9568 -5.5416 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5861 5.0191 -3.9632 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6980 4.6420 -2.6236 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2132 6.2179 -5.2226 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4661 6.1063 -3.9969 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6873 8.2304 -3.9731 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9887 7.8669 -3.8491 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3044 7.7794 -1.8470 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8753 8.7979 -1.8586 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9260 7.4712 0.0198 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9746 5.9239 -0.7753 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2274 7.9705 -0.4624 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1199 6.3341 0.1742 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6771 5.2975 -2.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7702 6.9826 -2.7362 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5242 7.5562 -1.2675 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8811 6.0821 -2.2055 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7698 4.0933 1.6639 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0073 3.8099 1.8074 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1573 2.1738 0.4256 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3456 0.4420 2.1769 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0997 1.9283 2.7514 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1863 1.8793 6.1531 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2988 2.6866 4.8564 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0511 -0.1654 5.9374 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0522 1.1891 6.0491 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5686 1.2263 3.7163 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0508 -0.2795 4.4758 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2335 0.1391 2.4203 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3181 -0.6631 2.2725 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5058 -2.1850 2.3893 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9925 -1.6883 4.0208 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4359 -3.7312 4.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4048 -2.3565 4.7813 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5345 -3.5513 1.9782 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5613 -2.1435 2.5702 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4439 -5.0138 3.6007 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3806 -3.6856 4.3423 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6047 -3.3725 2.1828 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5971 -4.6736 1.4226 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6567 -6.3257 2.9979 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8587 -5.4003 2.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4413 -5.3661 4.9976 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4806 -3.7242 4.2354 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8465 -4.8373 3.9855 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8922 0.2427 -2.9904 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9777 1.7469 -2.9240 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4721 -0.1818 -2.5934 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4259 0.8360 -1.1242 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3768 -1.5485 -1.5585 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0452 -0.6939 -0.0464 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2537 -1.1958 0.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3218 -2.6995 0.1369 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3648 -2.8817 -1.1425 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8834 -1.6138 -2.2665 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8067 -3.6795 -3.3048 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1015 -3.2070 -3.2149 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0942 -4.8094 -1.0367 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7537 -5.1455 -1.5410 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4671 -6.9042 -2.5988 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2611 -5.8024 -3.7093 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0006 -4.7273 -4.2424 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7854 -6.4263 -4.6150 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9930 -6.1644 -3.8322 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0383 -7.2676 -2.8453 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6544 -6.0606 -1.5992 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0278 -5.8859 -0.9524 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0101 -3.5763 -2.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6357 -3.8738 -2.6374 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6808 -2.4787 -0.5798 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0648 -4.5718 1.4041 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5994 -4.0644 0.4345 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6060 -2.8771 1.2978 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3003 -3.7071 0.6228 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8629 -5.2788 -0.2238 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7488 -4.5635 -2.2364 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3740 -2.8516 -1.9142 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7845 -3.5416 -1.0865 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 2 0 13 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 2 0 20 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 30 31 1 0 31 32 1 0 17 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 48 50 1 0 50 51 1 0 1 52 1 0 1 53 1 0 1 54 1 0 2 55 1 0 2 56 1 0 3 57 1 0 3 58 1 0 4 59 1 0 4 60 1 0 5 61 1 0 5 62 1 0 6 63 1 0 6 64 1 0 7 65 1 0 7 66 1 0 8 67 1 0 8 68 1 0 9 69 1 0 9 70 1 0 10 71 1 0 10 72 1 0 11 73 1 0 11 74 1 0 12 75 1 0 12 76 1 0 16 77 1 0 16 78 1 0 17 79 1 6 18 80 1 0 18 81 1 0 22 82 1 0 22 83 1 0 23 84 1 0 23 85 1 0 24 86 1 0 24 87 1 0 25 88 1 0 25 89 1 0 26 90 1 0 26 91 1 0 27 92 1 0 27 93 1 0 28 94 1 0 28 95 1 0 29 96 1 0 29 97 1 0 30 98 1 0 30 99 1 0 31100 1 0 31101 1 0 32102 1 0 32103 1 0 32104 1 0 36105 1 0 36106 1 0 37107 1 0 37108 1 0 38109 1 0 38110 1 0 39111 1 0 39112 1 0 40113 1 0 40114 1 0 41115 1 0 41116 1 0 42117 1 0 42118 1 0 43119 1 0 43120 1 0 44121 1 0 44122 1 0 45123 1 0 45124 1 0 46125 1 0 46126 1 0 47127 1 0 47128 1 0 48129 1 0 49130 1 0 49131 1 0 49132 1 0 50133 1 0 50134 1 0 51135 1 0 51136 1 0 51137 1 0 M END