HMDB0071161 RDKit 3D TG(10:0/i-16:0/17:0) 140139 0 0 0 0 0 0 0 0999 V2000 3.1973 5.1695 7.9972 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3576 6.0994 7.8747 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5713 5.5039 7.2121 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2625 5.0482 5.7942 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4914 4.4513 5.1773 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3392 3.9493 3.7870 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2633 2.8628 3.6865 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1581 2.3461 2.2906 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1858 1.3039 1.9714 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7329 1.5146 1.9898 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0848 1.9725 3.2293 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5450 2.0274 3.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0312 2.5368 4.3206 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5417 2.6657 4.2448 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2416 1.3896 4.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7229 1.4343 3.8532 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1619 2.2244 2.6620 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2842 2.7795 1.9601 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4689 2.3671 2.2965 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9697 3.0451 1.2157 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5685 2.5351 -0.1507 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0393 1.0844 -0.3227 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3708 0.3541 0.6665 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6096 -1.0303 0.7681 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4048 -1.5327 -0.0327 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8966 -1.7594 1.8151 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8555 -3.2179 1.7491 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0924 -3.9024 0.6892 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5176 -3.6148 -0.7014 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6253 -4.4642 -1.6743 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1064 -4.1480 -3.0787 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3272 -4.9256 -4.1091 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8898 -4.5384 -5.4778 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1597 -5.2845 -6.5701 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1862 2.6313 -0.3123 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4824 3.2783 -1.2849 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1368 3.8675 -2.1827 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0093 3.3326 -1.3506 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4173 2.7704 -2.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7196 1.3148 -2.7953 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1131 0.7562 -4.0589 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3934 0.8945 -4.0676 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9654 0.3255 -5.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4285 0.4479 -5.4499 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3390 -0.1186 -4.4616 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4240 -1.5727 -4.2014 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1827 -2.1690 -3.6566 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4026 -3.6758 -3.4296 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5028 -3.9401 -2.4635 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7105 -5.4296 -2.2226 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4969 -6.1035 -1.6687 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2091 -6.1474 -3.4385 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3373 4.1874 7.4902 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9737 4.8977 9.0682 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2557 5.6864 7.6515 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6110 6.4340 8.9206 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0745 7.0381 7.3448 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9754 4.6753 7.8311 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3474 6.3137 7.2027 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4846 4.2615 5.8221 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9355 5.9550 5.2436 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9213 3.6716 5.8393 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2634 5.2661 5.1533 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1462 4.7713 3.0681 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3017 3.4835 3.4884 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3340 3.1709 4.1007 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6265 1.9988 4.3311 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1763 1.9574 1.9333 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0136 3.2303 1.5661 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3830 0.4477 2.7305 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4861 0.7507 1.0066 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3755 2.1233 1.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2755 0.4872 1.7198 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3493 3.0434 3.3939 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 1.4001 4.1074 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4065 2.7485 2.1978 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1832 1.0556 2.7011 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3959 3.5507 4.4933 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2423 1.9178 5.1884 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8666 3.4428 3.5674 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8330 3.0344 5.2790 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7530 0.8797 3.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0368 0.6509 4.8365 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2202 1.7518 4.7887 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0667 0.3911 3.6786 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0962 3.0144 1.2807 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7347 4.1425 1.2059 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1284 3.0961 -0.9122 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8742 0.7410 -1.3521 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1320 1.0167 -0.1233 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3230 -1.4742 2.8311 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8363 -1.3272 1.8923 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5404 -3.6081 2.7881 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9433 -3.5987 1.6857 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1642 -5.0380 0.8450 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9815 -3.6557 0.7959 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2654 -2.5653 -0.9893 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5609 -3.8901 -0.8651 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8026 -5.5246 -1.4399 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5737 -4.2036 -1.5325 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9994 -3.0569 -3.2989 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1717 -4.4102 -3.1803 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5038 -6.0139 -3.9395 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2398 -4.7157 -4.0579 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7933 -3.4440 -5.6189 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9511 -4.8349 -5.5185 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 -5.5720 -6.1890 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0599 -4.6151 -7.4717 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7305 -6.1972 -6.8278 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7465 4.4268 -1.3088 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5275 2.8981 -0.4493 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6708 3.3977 -3.4503 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2979 2.8650 -2.4701 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8363 1.2374 -2.9283 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3823 0.6967 -1.9499 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3898 -0.3065 -4.2153 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5642 1.2949 -4.9347 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6746 1.9652 -3.9613 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7978 0.3198 -3.2271 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5650 1.0785 -6.1414 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4725 -0.5892 -5.6254 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7206 1.5444 -5.6736 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7072 -0.0217 -6.4651 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3926 0.1983 -4.7659 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2346 0.3812 -3.4382 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2646 -1.7413 -3.4672 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7692 -2.1244 -5.1241 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2707 -2.0738 -4.2591 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9200 -1.7527 -2.6536 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4332 -4.0821 -3.1324 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6428 -4.0971 -4.4317 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2974 -3.4676 -1.4962 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4925 -3.5715 -2.8366 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5223 -5.4891 -1.4575 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7159 -7.2082 -1.6934 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6060 -5.9231 -2.2982 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3335 -5.8716 -0.5947 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4758 -6.1416 -4.2865 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3516 -7.2092 -3.1553 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2071 -5.7656 -3.7617 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 2 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 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 21 35 1 0 35 36 1 0 36 37 2 0 36 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 49 50 1 0 50 51 1 0 50 52 1 0 1 53 1 0 1 54 1 0 1 55 1 0 2 56 1 0 2 57 1 0 3 58 1 0 3 59 1 0 4 60 1 0 4 61 1 0 5 62 1 0 5 63 1 0 6 64 1 0 6 65 1 0 7 66 1 0 7 67 1 0 8 68 1 0 8 69 1 0 9 70 1 0 9 71 1 0 10 72 1 0 10 73 1 0 11 74 1 0 11 75 1 0 12 76 1 0 12 77 1 0 13 78 1 0 13 79 1 0 14 80 1 0 14 81 1 0 15 82 1 0 15 83 1 0 16 84 1 0 16 85 1 0 20 86 1 0 20 87 1 0 21 88 1 6 22 89 1 0 22 90 1 0 26 91 1 0 26 92 1 0 27 93 1 0 27 94 1 0 28 95 1 0 28 96 1 0 29 97 1 0 29 98 1 0 30 99 1 0 30100 1 0 31101 1 0 31102 1 0 32103 1 0 32104 1 0 33105 1 0 33106 1 0 34107 1 0 34108 1 0 34109 1 0 38110 1 0 38111 1 0 39112 1 0 39113 1 0 40114 1 0 40115 1 0 41116 1 0 41117 1 0 42118 1 0 42119 1 0 43120 1 0 43121 1 0 44122 1 0 44123 1 0 45124 1 0 45125 1 0 46126 1 0 46127 1 0 47128 1 0 47129 1 0 48130 1 0 48131 1 0 49132 1 0 49133 1 0 50134 1 0 51135 1 0 51136 1 0 51137 1 0 52138 1 0 52139 1 0 52140 1 0 M END