HMDB0064047 RDKit 3D TG(i-20:0/i-12:0/19:0) 164163 0 0 0 0 0 0 0 0999 V2000 1.9623 -4.2194 1.8246 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0833 -4.2890 3.0382 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2106 -5.0487 2.7470 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1654 -6.4235 2.2894 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9839 -7.3271 1.9843 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9238 -6.8486 0.9222 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2660 -6.6240 -0.4285 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3624 -6.2035 -1.3535 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9694 -5.9086 -2.7662 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3036 -7.1089 -3.3963 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0397 -6.7737 -4.8442 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3308 -7.8610 -5.5825 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0628 -8.1283 -5.0738 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9291 -6.8641 -5.2549 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9886 -6.4881 -6.6959 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8040 -5.2615 -6.9332 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2684 -4.0177 -6.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1184 -2.8222 -6.5683 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6212 -1.5750 -5.9068 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1912 -1.1336 -4.8748 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5478 -0.8764 -6.3920 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9703 0.2770 -5.9177 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3740 0.2422 -4.5405 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2741 1.6253 -4.3527 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0986 1.7213 -3.2364 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2676 1.0130 -3.0837 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6161 0.2400 -4.0123 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1134 1.1552 -1.8428 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3882 0.4206 -2.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2754 0.3975 -0.8267 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7836 1.6172 -0.1971 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8606 2.5277 0.5162 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1748 1.8418 1.6891 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2513 2.8390 2.3416 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5481 2.2347 3.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5909 3.1659 4.1846 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1569 4.4495 4.7021 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0182 5.2662 5.2892 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4403 6.5867 5.8490 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2184 7.3132 6.3586 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5251 6.6086 7.4375 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7587 7.4156 7.8836 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4907 6.6628 8.9726 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6641 6.4246 10.2014 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5182 5.6431 11.2093 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3624 7.7524 10.9171 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2684 -0.0560 -3.5389 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1232 -0.9450 -2.5026 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0095 -1.5542 -2.4350 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1679 -1.2166 -1.5063 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8406 -1.1183 -0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4606 0.1853 0.4983 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2651 0.8322 -0.0992 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0776 2.1296 0.5235 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9213 3.2112 0.5748 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4731 3.7853 -0.6462 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2804 2.9731 -1.5791 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7756 3.8521 -2.7684 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6171 4.9785 -2.2666 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6676 2.9497 -3.6289 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3168 -4.1760 0.9260 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4696 -5.2264 1.7553 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6958 -3.4078 1.8855 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6608 -4.7432 3.8658 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7912 -3.2645 3.3803 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7967 -4.5047 2.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7844 -5.0548 3.6942 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8408 -6.3948 1.4052 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7598 -6.9267 3.0984 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5398 -7.5893 2.9262 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5585 -8.2971 1.6264 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4168 -5.9200 1.2874 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7422 -7.5853 0.8026 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7942 -7.5903 -0.6908 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4894 -5.8608 -0.4006 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8265 -5.2898 -0.8768 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1970 -6.9458 -1.3622 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8657 -5.5759 -3.3291 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2700 -5.0229 -2.8055 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3787 -7.3057 -2.8168 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0364 -7.9530 -3.3396 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4495 -5.8352 -4.8959 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0196 -6.5278 -5.2996 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3098 -7.7297 -6.6677 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9374 -8.8003 -5.4179 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1104 -8.5194 -4.0467 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5170 -8.8926 -5.7367 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9668 -7.0699 -4.9160 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5568 -6.0183 -4.6528 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9836 -6.2817 -7.1349 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4905 -7.3303 -7.2348 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8804 -5.4162 -6.6713 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8228 -4.9851 -8.0222 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2494 -3.8302 -6.6520 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2285 -4.1454 -5.1378 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1323 -2.6048 -7.6537 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1450 -3.0143 -6.1718 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6485 1.1800 -6.0279 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1358 0.5384 -6.6596 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4984 -0.4805 -4.4692 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5483 2.3744 -4.2685 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7913 1.8471 -5.3115 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3649 2.2505 -1.8533 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5429 0.8423 -0.9775 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2012 -0.6409 -2.3964 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9677 0.8578 -2.8840 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1588 -0.3026 -1.0731 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7397 -0.2402 -0.0431 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6351 1.3281 0.5013 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3447 2.2035 -0.9965 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1766 3.1468 -0.0156 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5571 3.2796 1.0532 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9044 1.4818 2.4377 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5275 0.9893 1.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5977 3.3042 1.6137 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9273 3.6675 2.7096 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3498 1.9538 4.2836 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0533 1.3069 3.2517 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6985 3.3221 3.5329 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1624 2.6347 5.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8757 4.2903 5.5365 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6888 4.9962 3.9087 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5632 4.6754 6.1358 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2649 5.4417 4.4979 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2146 6.4916 6.6431 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8709 7.2030 5.0269 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5079 8.3383 6.7139 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4628 7.5106 5.4817 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1424 6.5533 8.3398 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8242 5.5725 7.2067 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4529 7.5608 7.0384 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4796 8.4041 8.2639 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7035 5.6429 8.5398 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4112 7.1744 9.2799 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7334 5.8633 10.0302 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3256 4.5363 11.0851 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5755 5.8608 10.9687 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2202 5.9090 12.2276 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7076 8.4044 10.3273 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9353 7.4708 11.9111 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3263 8.2830 11.1281 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4685 -2.2999 -1.6939 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1345 -0.6819 -1.7798 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0834 -1.9303 0.1543 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7419 -1.4708 0.5263 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1988 -0.0106 1.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3370 0.8732 0.5791 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3272 0.8974 -1.1622 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5989 0.1305 0.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9950 2.5951 0.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5077 1.9141 1.5450 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7453 2.8685 1.2963 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4083 4.0722 1.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6332 4.2526 -1.2527 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1392 4.6875 -0.3865 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2393 2.6474 -1.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7888 2.1446 -2.0995 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9212 4.1438 -3.4002 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9590 5.8248 -2.0186 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0982 4.6385 -1.3134 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3798 5.2258 -3.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7002 3.3062 -4.6613 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1571 1.9425 -3.5946 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6488 2.7751 -3.1513 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 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 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 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 44 46 1 0 23 47 1 0 47 48 1 0 48 49 2 0 48 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 58 60 1 0 1 61 1 0 1 62 1 0 1 63 1 0 2 64 1 0 2 65 1 0 3 66 1 0 3 67 1 0 4 68 1 0 4 69 1 0 5 70 1 0 5 71 1 0 6 72 1 0 6 73 1 0 7 74 1 0 7 75 1 0 8 76 1 0 8 77 1 0 9 78 1 0 9 79 1 0 10 80 1 0 10 81 1 0 11 82 1 0 11 83 1 0 12 84 1 0 12 85 1 0 13 86 1 0 13 87 1 0 14 88 1 0 14 89 1 0 15 90 1 0 15 91 1 0 16 92 1 0 16 93 1 0 17 94 1 0 17 95 1 0 18 96 1 0 18 97 1 0 22 98 1 0 22 99 1 0 23100 1 6 24101 1 0 24102 1 0 28103 1 0 28104 1 0 29105 1 0 29106 1 0 30107 1 0 30108 1 0 31109 1 0 31110 1 0 32111 1 0 32112 1 0 33113 1 0 33114 1 0 34115 1 0 34116 1 0 35117 1 0 35118 1 0 36119 1 0 36120 1 0 37121 1 0 37122 1 0 38123 1 0 38124 1 0 39125 1 0 39126 1 0 40127 1 0 40128 1 0 41129 1 0 41130 1 0 42131 1 0 42132 1 0 43133 1 0 43134 1 0 44135 1 0 45136 1 0 45137 1 0 45138 1 0 46139 1 0 46140 1 0 46141 1 0 50142 1 0 50143 1 0 51144 1 0 51145 1 0 52146 1 0 52147 1 0 53148 1 0 53149 1 0 54150 1 0 54151 1 0 55152 1 0 55153 1 0 56154 1 0 56155 1 0 57156 1 0 57157 1 0 58158 1 0 59159 1 0 59160 1 0 59161 1 0 60162 1 0 60163 1 0 60164 1 0 M END