HMDB0071156 RDKit 3D TG(10:0/i-22:0/13:0) 146145 0 0 0 0 0 0 0 0999 V2000 4.8317 1.0204 -7.5441 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2851 0.7036 -6.1174 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7120 0.2513 -6.2069 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2944 -0.0853 -4.8599 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4980 -1.2050 -4.2463 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0183 -1.6321 -2.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0092 -0.5274 -1.8754 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6593 0.0537 -1.6143 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6264 1.1418 -0.5922 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0883 0.6729 0.7559 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0692 1.7370 1.8026 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7396 2.3545 2.0541 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6861 1.4222 2.5016 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9349 0.2166 2.6522 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4278 1.9841 2.7331 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3982 1.1330 3.1503 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0772 1.7807 3.3696 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8860 0.6806 3.8197 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1318 1.2583 4.1645 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2198 0.4957 4.5445 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1653 -0.7487 4.5973 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4593 1.2107 4.8865 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6671 0.3405 5.0883 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0300 -0.4244 3.8322 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2573 -1.2683 4.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0760 -2.2990 5.0881 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9776 -3.2614 4.7768 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8208 -4.3067 5.8603 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6956 -5.2409 5.4607 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4036 -4.4991 5.3077 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4341 2.4446 2.2421 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9138 3.7099 2.1487 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9199 4.4119 3.1919 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3982 4.1731 0.8257 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7196 3.5442 0.4346 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5831 2.0486 0.3492 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8581 1.3313 -0.0449 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4038 -0.1612 -0.0609 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5218 -1.0502 -0.4046 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1434 -2.4730 -0.4969 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6051 -3.2230 0.6353 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3196 -2.9019 1.2627 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1328 -2.9766 0.3254 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1089 -2.6316 1.1052 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3757 -2.6926 0.3231 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4612 -1.7933 -0.8572 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3323 -0.3330 -0.5767 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4632 0.3905 -1.9001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3482 1.8918 -1.7354 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4939 2.5620 -3.0895 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3782 4.0443 -2.9362 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5164 4.7914 -4.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8290 4.5736 -4.9045 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4267 4.4011 -5.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7073 1.3649 -8.1003 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4390 0.0876 -8.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0298 1.7948 -7.4543 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2348 1.6264 -5.5066 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6080 -0.0582 -5.6808 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6967 -0.7116 -6.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3165 1.0112 -6.7461 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3316 -0.4913 -5.0374 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3454 0.7953 -4.1883 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4587 -0.8735 -4.1026 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5562 -2.0565 -4.9773 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3883 -2.4635 -2.5117 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0750 -1.9598 -3.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4249 -0.9227 -0.9304 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7044 0.2804 -2.1973 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9699 -0.7512 -1.2791 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2059 0.4330 -2.5769 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6069 1.5469 -0.5011 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2766 1.9783 -0.9551 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5132 -0.2297 1.0248 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1600 0.3290 0.6295 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8033 2.5272 1.5505 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4069 1.2518 2.7638 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8212 3.1562 2.8318 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4128 2.8886 1.1339 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7258 0.7118 4.1454 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3277 0.2159 2.5002 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1150 2.4815 4.2101 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9828 -0.1354 3.0971 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4548 0.2630 4.7481 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2727 1.8326 5.8125 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7393 1.9685 4.1102 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5304 0.9251 5.4627 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4043 -0.4334 5.8592 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2407 0.3264 3.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1789 -1.0592 3.5156 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0854 -0.5897 4.3423 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5082 -1.7481 3.0526 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0419 -2.8612 5.1925 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8974 -1.8468 6.0921 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2157 -3.7524 3.8026 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0174 -2.7473 4.6366 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5312 -3.7891 6.8056 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7740 -4.8348 5.9893 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5567 -6.0395 6.2233 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9214 -5.7573 4.4994 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2155 -3.8696 6.2044 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5638 -5.2514 5.2386 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3754 -3.9229 4.3737 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6516 3.8918 0.0727 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5333 5.2768 0.8994 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0715 4.0220 -0.4993 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4487 3.8018 1.2273 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7986 1.7019 -0.3314 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4220 1.7011 1.4165 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6799 1.4743 0.6721 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1533 1.5838 -1.0812 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0276 -0.3173 0.9428 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6468 -0.1988 -0.8672 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3865 -0.9638 0.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0046 -0.7810 -1.3879 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4813 -2.5505 -1.4196 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0612 -3.0687 -0.8673 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3695 -3.2429 1.4926 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5729 -4.3421 0.3807 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2155 -2.0756 1.9403 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1155 -3.8109 1.9695 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0145 -4.0434 0.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2053 -2.3056 -0.5347 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2215 -3.3079 1.9875 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0273 -1.5965 1.5488 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1949 -2.3830 1.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6150 -3.7273 0.0153 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6637 -2.0746 -1.5712 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4286 -1.9926 -1.3784 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1768 -0.0336 0.1015 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3458 -0.1030 -0.1321 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4919 0.1892 -2.2599 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6755 0.0283 -2.5606 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4240 2.1766 -1.2151 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1961 2.2412 -1.1104 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5308 2.2959 -3.4402 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7767 2.1577 -3.8235 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4001 4.2992 -2.4600 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1511 4.3876 -2.2194 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3778 5.8764 -4.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4847 3.8231 -4.4179 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4398 5.5223 -4.9562 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7071 4.2676 -5.9849 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4650 3.3189 -5.4629 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5327 4.9391 -6.1685 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5538 4.5635 -4.7288 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 19 20 1 0 20 21 2 0 20 22 1 0 22 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 29 30 1 0 17 31 1 0 31 32 1 0 32 33 2 0 32 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 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 52 54 1 0 1 55 1 0 1 56 1 0 1 57 1 0 2 58 1 0 2 59 1 0 3 60 1 0 3 61 1 0 4 62 1 0 4 63 1 0 5 64 1 0 5 65 1 0 6 66 1 0 6 67 1 0 7 68 1 0 7 69 1 0 8 70 1 0 8 71 1 0 9 72 1 0 9 73 1 0 10 74 1 0 10 75 1 0 11 76 1 0 11 77 1 0 12 78 1 0 12 79 1 0 16 80 1 0 16 81 1 0 17 82 1 1 18 83 1 0 18 84 1 0 22 85 1 0 22 86 1 0 23 87 1 0 23 88 1 0 24 89 1 0 24 90 1 0 25 91 1 0 25 92 1 0 26 93 1 0 26 94 1 0 27 95 1 0 27 96 1 0 28 97 1 0 28 98 1 0 29 99 1 0 29100 1 0 30101 1 0 30102 1 0 30103 1 0 34104 1 0 34105 1 0 35106 1 0 35107 1 0 36108 1 0 36109 1 0 37110 1 0 37111 1 0 38112 1 0 38113 1 0 39114 1 0 39115 1 0 40116 1 0 40117 1 0 41118 1 0 41119 1 0 42120 1 0 42121 1 0 43122 1 0 43123 1 0 44124 1 0 44125 1 0 45126 1 0 45127 1 0 46128 1 0 46129 1 0 47130 1 0 47131 1 0 48132 1 0 48133 1 0 49134 1 0 49135 1 0 50136 1 0 50137 1 0 51138 1 0 51139 1 0 52140 1 0 53141 1 0 53142 1 0 53143 1 0 54144 1 0 54145 1 0 54146 1 0 M END