HMDB0093139 RDKit 3D DG(13:0/8:0/0:0) 75 74 0 0 0 0 0 0 0 0999 V2000 10.8139 -0.6818 0.3324 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5296 0.1197 0.6090 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2743 0.8904 -0.6804 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0503 1.7215 -0.5093 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8475 0.8657 -0.1815 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5245 -0.1314 -1.2372 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3847 -0.9989 -0.9491 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0036 -0.5538 -0.7956 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5933 0.4006 0.2369 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0650 0.5555 0.2377 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5746 1.0732 -1.0807 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0422 1.2601 -1.0268 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5890 -0.0638 -0.7237 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7386 -0.8296 -1.6914 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9801 -0.4297 0.5126 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5733 -1.5858 0.9473 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9481 -1.9203 0.4910 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1572 -2.3964 -0.8901 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2739 -3.4145 -1.2678 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8529 -0.8892 0.8204 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8678 -0.9924 1.7548 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9692 -2.1167 2.3537 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8030 0.1165 2.0724 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7428 1.2415 1.0783 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1180 0.7774 -0.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5313 0.2099 -0.3313 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4677 1.2905 0.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9059 0.8719 0.1486 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4701 0.4195 -1.1565 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6843 -1.2896 -0.5624 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6076 0.1177 0.2183 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9908 -1.3085 1.2258 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7067 -0.5683 0.8255 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7803 0.7956 1.4416 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1465 0.1962 -1.5261 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1655 1.5506 -0.9000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2500 2.4442 0.3191 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8209 2.3504 -1.3936 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9440 0.3570 0.8118 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0233 1.6154 -0.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4436 0.4162 -2.2171 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4727 -0.7535 -1.4071 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3597 -1.7736 -1.8122 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6478 -1.7224 -0.0776 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5892 -0.2101 -1.8012 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3784 -1.5000 -0.6230 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9060 0.1228 1.2446 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9180 1.4591 0.0538 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6722 -0.4689 0.4329 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8017 1.2167 1.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7903 0.3884 -1.9256 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0114 2.0658 -1.3008 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2145 2.0424 -0.3139 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2885 1.5624 -2.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8713 -2.4758 0.7860 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6336 -1.5760 2.0911 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3238 -2.7992 1.1619 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2381 -1.6511 -1.6782 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2028 -2.8857 -0.8942 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8642 -3.8172 -0.4396 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8674 -0.2594 2.1538 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5115 0.4856 3.0847 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6577 1.5327 1.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2643 2.1444 1.4127 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3579 0.0629 -0.6546 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1077 1.6808 -0.9703 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7197 -0.1132 -1.3831 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5909 -0.6948 0.3004 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1919 1.5329 1.1795 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3059 2.1982 -0.4821 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4843 1.7696 0.5146 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0479 0.0895 0.9262 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0583 0.9037 -2.0442 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5744 0.6609 -1.1267 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4488 -0.7047 -1.2294 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 17 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 1 0 28 29 1 0 1 30 1 0 1 31 1 0 1 32 1 0 2 33 1 0 2 34 1 0 3 35 1 0 3 36 1 0 4 37 1 0 4 38 1 0 5 39 1 0 5 40 1 0 6 41 1 0 6 42 1 0 7 43 1 0 7 44 1 0 8 45 1 0 8 46 1 0 9 47 1 0 9 48 1 0 10 49 1 0 10 50 1 0 11 51 1 0 11 52 1 0 12 53 1 0 12 54 1 0 16 55 1 0 16 56 1 0 17 57 1 1 18 58 1 0 18 59 1 0 19 60 1 0 23 61 1 0 23 62 1 0 24 63 1 0 24 64 1 0 25 65 1 0 25 66 1 0 26 67 1 0 26 68 1 0 27 69 1 0 27 70 1 0 28 71 1 0 28 72 1 0 29 73 1 0 29 74 1 0 29 75 1 0 M END