HMDB0042061 RDKit 3D TG(14:0/14:0/14:0) 137136 0 0 0 0 0 0 0 0999 V2000 -6.6126 -0.7864 -5.8764 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8196 -0.7539 -4.3581 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2314 0.5685 -3.8923 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7522 0.5584 -4.2784 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0672 1.8217 -3.8647 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6030 1.8249 -4.2392 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8476 0.6979 -3.5822 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3920 0.8110 -4.0472 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4207 -0.3251 -3.3909 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8148 -0.1639 -3.8962 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8413 -1.1367 -3.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2494 -1.3310 -2.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2953 -1.8014 -1.1115 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0900 -1.9493 0.1768 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3195 -1.8383 0.1907 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3950 -2.2087 1.3235 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0271 -2.3737 2.5696 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9070 -2.5671 3.6087 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0765 -1.3099 3.5246 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8760 -0.1719 3.8903 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2779 1.0720 3.8277 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0837 1.1425 3.4520 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0189 2.3068 4.1928 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8948 2.8212 3.0982 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1635 3.1743 1.8245 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1348 4.2629 2.0541 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4005 4.5970 0.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3334 5.0651 -0.3061 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4960 5.3633 -1.5504 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4059 5.8229 -2.6848 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5963 6.1140 -3.9296 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5411 6.5447 -5.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8559 6.8643 -6.3235 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1164 5.6671 -6.8341 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5866 5.9503 -8.1522 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1025 -3.6912 3.2886 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9975 -4.7596 4.1677 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6496 -4.6522 5.2331 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1934 -5.9882 3.9393 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5187 -6.9177 5.0569 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0555 -8.2357 5.1379 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4897 -8.5385 5.2576 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2399 -7.9600 6.3826 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6417 -6.5241 6.3421 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7520 -6.3524 5.2827 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3233 -5.0199 5.1594 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5732 -3.8787 4.6171 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2403 -4.0141 3.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4976 -2.7755 2.7042 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1638 -2.8688 1.2093 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4473 -1.6387 0.7418 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6323 0.2664 -6.2738 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6123 -1.2138 -6.0507 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3780 -1.4306 -6.3178 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2178 -1.5583 -3.8826 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8925 -0.8443 -4.0972 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7190 1.4150 -4.4220 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3319 0.7045 -2.8052 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6835 0.4818 -5.3950 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2520 -0.2966 -3.8077 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5349 2.6634 -4.4477 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2055 2.0759 -2.8084 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1859 2.7732 -3.8730 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5261 1.6889 -5.3341 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2431 -0.3079 -3.8415 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8352 0.7972 -2.4724 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2751 0.8440 -5.1239 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0022 1.7482 -3.6106 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3595 -0.0472 -2.3099 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0138 -1.3047 -3.5695 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8144 -0.1098 -5.0428 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2188 0.8666 -3.6431 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6176 -2.1747 -3.9687 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8247 -0.9017 -4.0981 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1290 -2.0561 -2.1245 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7659 -0.3643 -1.7546 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9245 -2.8495 -1.3048 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4106 -1.1989 -0.9088 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6403 -1.5291 2.8805 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6755 -3.2699 2.5028 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3368 -2.7303 4.5997 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1654 -1.3408 4.1437 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7632 -1.0920 2.4824 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6369 2.0814 5.0714 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2701 3.0776 4.4552 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7724 2.1784 2.9098 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3326 3.7906 3.4816 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9540 3.6305 1.1591 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7616 2.3147 1.2937 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6010 5.2012 2.4003 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4002 3.9463 2.8035 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2672 5.4542 1.0225 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2578 3.7941 0.4252 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7785 6.0420 0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1393 4.3523 -0.5429 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1952 6.2041 -1.3651 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0964 4.5029 -1.8820 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1206 5.0231 -2.9338 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9025 6.7861 -2.3998 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0437 5.2795 -4.2139 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0417 6.9943 -3.6995 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2222 5.6867 -5.2163 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1528 7.4013 -4.7334 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6263 7.1157 -7.0892 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1943 7.7603 -6.2489 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7094 5.4487 -6.1144 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8063 4.8324 -6.9610 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3909 5.2009 -8.2584 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1536 5.7486 -8.9511 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9748 6.9892 -8.1843 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4285 -6.4616 2.9465 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8898 -5.7538 3.9147 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6673 -7.0353 4.9970 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4344 -6.2987 5.9992 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4160 -8.8631 4.3029 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4471 -8.7517 6.0517 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5709 -9.6685 5.3643 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9756 -8.3608 4.2597 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2005 -8.5463 6.4782 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6945 -8.2210 7.3308 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8785 -5.8015 6.0831 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0318 -6.2570 7.3450 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5546 -7.0500 5.6341 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3962 -6.8131 4.3302 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6488 -4.7059 6.2138 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3258 -5.1035 4.6379 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2290 -2.9709 4.7020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6986 -3.6532 5.2349 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6957 -4.8893 2.8493 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2282 -3.9939 2.6092 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5221 -2.7791 3.2478 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0588 -1.8493 2.9368 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1074 -2.9985 0.6236 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5220 -3.7635 1.0734 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9575 -1.2137 -0.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4393 -0.9102 1.5920 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3797 -1.8860 0.5127 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 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 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 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 18 36 1 0 36 37 1 0 37 38 2 0 37 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 1 52 1 0 1 53 1 0 1 54 1 0 2 55 1 0 2 56 1 0 3 57 1 0 3 58 1 0 4 59 1 0 4 60 1 0 5 61 1 0 5 62 1 0 6 63 1 0 6 64 1 0 7 65 1 0 7 66 1 0 8 67 1 0 8 68 1 0 9 69 1 0 9 70 1 0 10 71 1 0 10 72 1 0 11 73 1 0 11 74 1 0 12 75 1 0 12 76 1 0 13 77 1 0 13 78 1 0 17 79 1 0 17 80 1 0 18 81 1 0 19 82 1 0 19 83 1 0 23 84 1 0 23 85 1 0 24 86 1 0 24 87 1 0 25 88 1 0 25 89 1 0 26 90 1 0 26 91 1 0 27 92 1 0 27 93 1 0 28 94 1 0 28 95 1 0 29 96 1 0 29 97 1 0 30 98 1 0 30 99 1 0 31100 1 0 31101 1 0 32102 1 0 32103 1 0 33104 1 0 33105 1 0 34106 1 0 34107 1 0 35108 1 0 35109 1 0 35110 1 0 39111 1 0 39112 1 0 40113 1 0 40114 1 0 41115 1 0 41116 1 0 42117 1 0 42118 1 0 43119 1 0 43120 1 0 44121 1 0 44122 1 0 45123 1 0 45124 1 0 46125 1 0 46126 1 0 47127 1 0 47128 1 0 48129 1 0 48130 1 0 49131 1 0 49132 1 0 50133 1 0 50134 1 0 51135 1 0 51136 1 0 51137 1 0 M END