HMDB0031058 RDKit 3D Sciadonic acid 56 55 0 0 0 0 0 0 0 0999 V2000 7.9004 0.8067 -1.4906 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4667 1.1307 -1.8712 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6322 1.1655 -0.5844 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6995 -0.1700 0.0856 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8996 -0.2883 1.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4391 -0.2183 1.2054 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8196 -0.1514 0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3095 -0.0748 -0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7469 -0.0831 1.3238 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0942 -1.0732 1.6729 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7006 -1.1532 3.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1562 -1.1978 3.0478 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9075 -0.0596 2.4902 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7901 0.2129 1.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2242 -0.9871 0.2623 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2160 -0.9888 -0.5756 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0527 0.1696 -0.9093 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8766 0.3928 -2.4267 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7027 1.5692 -2.8552 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1422 1.4003 -2.5959 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8977 0.7106 -3.3270 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7328 2.0202 -1.4950 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1472 1.2427 -0.4886 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0614 -0.2895 -1.4281 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5472 1.1971 -2.2872 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1151 0.3125 -2.5371 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3761 2.0858 -2.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2591 1.8487 0.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6492 1.5824 -0.7313 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2561 -0.9055 -0.6539 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7452 -0.5287 0.2042 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1181 -1.3059 1.8022 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2701 0.4733 2.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7920 -0.2216 2.1135 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3673 -0.1844 -0.8686 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1162 0.8904 -0.5758 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9904 -0.9440 -0.6434 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9883 0.6819 2.0333 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2990 -1.8199 0.8941 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2668 -0.3011 3.6281 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2280 -2.0570 3.4987 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5119 -2.1771 2.5585 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4612 -1.3879 4.1304 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9974 -0.2646 2.6812 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6370 0.9084 3.0308 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7569 0.5070 0.7877 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4082 1.1179 0.7465 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6759 -1.9547 0.4142 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5048 -1.9250 -1.1206 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1566 -0.0880 -0.7476 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8718 1.0935 -0.3801 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0909 -0.5107 -2.9961 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8094 0.6577 -2.5717 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5916 1.6454 -3.9750 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2864 2.4976 -2.4543 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6653 1.8599 -1.1881 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 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 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 1 23 1 0 1 24 1 0 1 25 1 0 2 26 1 0 2 27 1 0 3 28 1 0 3 29 1 0 4 30 1 0 4 31 1 0 5 32 1 0 5 33 1 0 6 34 1 0 7 35 1 0 8 36 1 0 8 37 1 0 9 38 1 0 10 39 1 0 11 40 1 0 11 41 1 0 12 42 1 0 12 43 1 0 13 44 1 0 13 45 1 0 14 46 1 0 14 47 1 0 15 48 1 0 16 49 1 0 17 50 1 0 17 51 1 0 18 52 1 0 18 53 1 0 19 54 1 0 19 55 1 0 22 56 1 0 M END