HMDB0093451 RDKit 3D DG(15:0/13:0/0:0) 96 95 0 0 0 0 0 0 0 0999 V2000 12.0980 -3.4881 0.2695 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0311 -2.1781 1.0165 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3458 -0.9999 0.1559 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4230 -0.8100 -1.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0157 -0.6146 -0.4542 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0145 -0.4053 -1.5362 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5897 -0.2269 -0.9634 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5184 0.9277 -0.0599 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2951 1.3260 0.6172 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0852 1.8039 -0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4401 0.8659 -0.9769 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1324 1.4628 -1.5401 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1622 1.7540 -0.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7972 0.4956 0.3182 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8410 0.8717 1.4269 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2616 -0.0289 2.0816 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5899 2.1864 1.7389 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2834 2.6008 2.7431 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7302 2.2947 2.5582 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5346 2.9722 3.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0816 4.2899 3.7242 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0890 0.9664 2.4065 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8173 0.4971 1.2989 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1121 1.4000 0.4703 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1611 -0.9198 1.1928 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0865 -1.1611 0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3685 -0.4445 0.2557 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3820 -0.5941 -0.8798 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7369 -2.0038 -1.1073 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6806 -2.3884 -2.1573 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1024 -2.0350 -2.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4234 -0.5922 -2.0977 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9524 -0.3850 -2.2009 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6810 -1.0575 -1.0881 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3194 -0.5919 0.2877 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5873 0.8766 0.4927 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2266 -3.6073 -0.3806 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0522 -4.2937 1.0396 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0758 -3.5036 -0.2736 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0819 -2.1315 1.5537 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8349 -2.2166 1.8041 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2036 -0.0888 0.8085 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4155 -1.0566 -0.1449 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7311 0.0940 -1.5611 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4060 -1.7287 -1.6529 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1030 0.2775 0.2003 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7714 -1.5124 0.1188 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2299 0.5610 -2.0411 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0158 -1.1868 -2.3081 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9317 -0.3005 -1.8146 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4410 -1.2015 -0.3919 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9458 1.8258 -0.6055 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2776 0.7058 0.7808 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6231 2.0990 1.4203 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0425 0.4488 1.3399 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1923 2.8427 -0.4759 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3049 2.0023 0.7807 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0444 0.7226 -1.8995 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2239 -0.0898 -0.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3694 2.3133 -2.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7021 0.6630 -2.1694 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2096 2.0758 -0.9467 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4339 2.5781 0.2291 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6647 0.0176 0.8207 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3023 -0.2530 -0.3237 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1417 3.7272 2.8109 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1256 2.1951 3.7017 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0839 2.8472 1.6412 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3273 2.5272 4.6585 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5802 2.9864 3.3677 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3748 4.8145 2.9372 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2437 -1.5344 1.0471 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6980 -1.2812 2.0993 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1923 -2.2509 -0.1898 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5676 -0.6954 -0.8640 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8782 -0.8954 1.1539 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2040 0.6133 0.4211 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9005 -0.1184 -1.7951 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1939 0.0715 -0.6174 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7604 -2.5449 -1.3485 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1270 -2.4483 -0.1306 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6381 -3.5429 -2.3116 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2439 -1.9897 -3.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5680 -2.4796 -1.1876 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6562 -2.5592 -2.9868 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9066 0.0420 -2.8094 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2161 -0.2264 -1.0635 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2522 -0.8391 -3.1482 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1569 0.7011 -2.2534 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7709 -0.8169 -1.2319 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5755 -2.1450 -1.2201 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0194 -1.1268 0.9915 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2690 -0.7894 0.5755 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7819 1.4715 0.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6081 1.1417 1.5759 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5576 1.1064 -0.0085 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 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 19 22 1 0 22 23 1 0 23 24 2 0 23 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 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 1 37 1 0 1 38 1 0 1 39 1 0 2 40 1 0 2 41 1 0 3 42 1 0 3 43 1 0 4 44 1 0 4 45 1 0 5 46 1 0 5 47 1 0 6 48 1 0 6 49 1 0 7 50 1 0 7 51 1 0 8 52 1 0 8 53 1 0 9 54 1 0 9 55 1 0 10 56 1 0 10 57 1 0 11 58 1 0 11 59 1 0 12 60 1 0 12 61 1 0 13 62 1 0 13 63 1 0 14 64 1 0 14 65 1 0 18 66 1 0 18 67 1 0 19 68 1 6 20 69 1 0 20 70 1 0 21 71 1 0 25 72 1 0 25 73 1 0 26 74 1 0 26 75 1 0 27 76 1 0 27 77 1 0 28 78 1 0 28 79 1 0 29 80 1 0 29 81 1 0 30 82 1 0 30 83 1 0 31 84 1 0 31 85 1 0 32 86 1 0 32 87 1 0 33 88 1 0 33 89 1 0 34 90 1 0 34 91 1 0 35 92 1 0 35 93 1 0 36 94 1 0 36 95 1 0 36 96 1 0 M END