HMDB0068189 RDKit 3D TG(22:0/i-14:0/a-13:0)[rac] 158157 0 0 0 0 0 0 0 0999 V2000 6.1162 -0.8965 6.2922 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4091 -2.1146 5.4704 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2667 -2.9615 5.1017 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1395 -2.4573 4.3043 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3705 -1.9325 2.9462 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1558 -0.6866 2.7780 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5097 0.5530 3.4319 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2245 0.8105 2.7605 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3937 1.9584 3.2026 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9054 3.3157 3.1453 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0585 3.8541 3.7992 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3925 4.0255 5.1877 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4728 2.9126 6.1338 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2592 2.1721 6.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2740 3.0685 7.2702 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0111 2.3965 7.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2324 1.8635 6.5441 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0882 1.2218 6.9265 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8339 0.7486 5.6833 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1515 1.9013 4.7865 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8635 1.4622 3.5199 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0940 2.7306 2.7364 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0321 3.8656 3.3217 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3673 2.7519 1.3797 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5542 4.0191 0.7507 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6334 3.9186 -0.7295 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3545 3.0784 -1.1864 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6091 1.7952 -0.6880 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8150 0.6855 -0.7339 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7055 0.7801 -1.2612 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3519 -0.5600 -0.1418 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4361 -1.7231 -0.0867 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9838 -2.1613 -1.4409 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0946 -3.3605 -1.3217 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1342 -3.0609 -0.5276 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0102 -4.2960 -0.4041 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3286 -5.4377 0.2863 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9101 -5.0594 1.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2017 -6.1922 2.4079 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1718 -5.7019 3.7754 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0871 -7.4307 2.4875 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3396 -8.5303 3.2132 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6699 3.1940 -1.2952 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4416 3.6424 -2.3746 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1326 4.7849 -2.7900 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5150 2.8351 -2.9678 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6802 3.1123 -4.4242 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5886 2.7233 -5.3444 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2845 3.3492 -5.0679 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2335 2.8467 -6.1534 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9875 3.5227 -5.7534 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7531 3.3858 -6.5177 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0935 2.0975 -6.7415 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8108 1.0389 -7.4971 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1933 1.4735 -8.8924 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9056 0.3535 -9.5939 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1722 -0.0651 -8.8771 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3401 0.8985 -10.9560 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6945 -0.8372 7.2423 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3544 -0.0019 5.6434 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0258 -0.8738 6.4663 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1208 -1.8563 4.6754 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0458 -2.7714 6.1797 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8669 -3.4015 6.0863 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7177 -3.9142 4.6366 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3827 -3.2922 4.2042 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5635 -1.6908 4.9078 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3765 -1.8449 2.4301 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9476 -2.7416 2.3892 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0951 -0.4674 1.6449 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2255 -0.7499 2.9496 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2797 1.3138 3.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2855 0.2147 4.4856 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5847 -0.1080 2.8526 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4277 0.8627 1.6433 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7491 1.7275 4.0695 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5452 1.9635 2.3742 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0067 3.9862 3.4579 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9602 3.6317 2.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0487 3.5843 3.2037 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0659 4.9919 3.3903 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7845 4.8997 5.6698 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4405 4.5477 5.2816 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1975 2.1029 5.7641 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9987 3.2169 7.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8612 1.3989 5.9353 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6665 1.5297 7.4684 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0778 3.9481 6.6066 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7655 3.5389 8.1779 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3693 3.1165 8.2941 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2577 1.5948 8.4521 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0549 2.6974 5.8553 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9009 1.0735 6.0849 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9054 0.3344 7.5548 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7317 1.9139 7.4967 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2840 -0.0812 5.2018 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7891 0.3339 6.0415 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2799 2.5249 4.4981 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8046 2.6069 5.3769 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8277 1.0140 3.8223 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2998 0.7162 2.9585 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4325 4.5390 1.1263 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6500 4.6026 1.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4303 4.9098 -1.1759 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3143 3.0578 -2.2767 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4722 3.4904 -0.6725 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7679 -0.3900 0.8977 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3017 -0.8535 -0.7113 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0421 -2.5846 0.3488 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6150 -1.4694 0.6204 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8424 -2.4636 -2.0905 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4264 -1.3358 -1.9238 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2349 -3.6684 -2.3511 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6564 -4.2231 -0.9012 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8813 -2.7114 0.4660 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7389 -2.2690 -1.0174 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9201 -4.0266 0.1289 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2776 -4.6357 -1.4508 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0636 -6.2710 0.3348 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4471 -5.8272 -0.2613 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8607 -4.8761 2.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3405 -4.1300 1.7496 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7169 -6.4165 1.8261 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1530 -6.1275 4.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5786 -5.9567 4.5621 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2599 -4.6163 3.7727 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0061 -7.2059 3.0637 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3914 -7.7757 1.4889 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0437 -9.0778 3.8539 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1225 -9.2596 2.5270 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4394 -8.0389 3.8432 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3086 1.7351 -2.8810 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4771 2.9575 -2.4108 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9814 4.1937 -4.5403 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6369 2.5529 -4.7206 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9009 3.0597 -6.3923 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4774 1.6075 -5.4367 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7757 3.0792 -4.1478 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2504 4.4296 -5.2327 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3106 1.7724 -6.0287 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6949 3.1480 -7.0916 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8192 3.2783 -4.6520 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2376 4.6344 -5.6889 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7982 3.9084 -7.5312 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0213 4.0492 -5.9910 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3751 1.6793 -5.7902 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8445 2.3208 -7.3523 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0856 0.1677 -7.6864 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5947 0.5900 -6.9004 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8774 2.3510 -8.9103 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2515 1.6757 -9.4409 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2295 -0.4822 -9.7822 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4922 0.6443 -8.1197 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0134 -0.1768 -9.5926 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9284 -1.0340 -8.3544 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9049 0.1297 -11.5299 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4382 1.1411 -11.5885 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0109 1.7692 -10.8784 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 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 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 2 0 29 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 39 41 1 0 41 42 1 0 26 43 1 0 43 44 1 0 44 45 2 0 44 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 53 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 56 58 1 0 1 59 1 0 1 60 1 0 1 61 1 0 2 62 1 0 2 63 1 0 3 64 1 0 3 65 1 0 4 66 1 0 4 67 1 0 5 68 1 0 5 69 1 0 6 70 1 0 6 71 1 0 7 72 1 0 7 73 1 0 8 74 1 0 8 75 1 0 9 76 1 0 9 77 1 0 10 78 1 0 10 79 1 0 11 80 1 0 11 81 1 0 12 82 1 0 12 83 1 0 13 84 1 0 13 85 1 0 14 86 1 0 14 87 1 0 15 88 1 0 15 89 1 0 16 90 1 0 16 91 1 0 17 92 1 0 17 93 1 0 18 94 1 0 18 95 1 0 19 96 1 0 19 97 1 0 20 98 1 0 20 99 1 0 21100 1 0 21101 1 0 25102 1 0 25103 1 0 26104 1 6 27105 1 0 27106 1 0 31107 1 0 31108 1 0 32109 1 0 32110 1 0 33111 1 0 33112 1 0 34113 1 0 34114 1 0 35115 1 0 35116 1 0 36117 1 0 36118 1 0 37119 1 0 37120 1 0 38121 1 0 38122 1 0 39123 1 0 40124 1 0 40125 1 0 40126 1 0 41127 1 0 41128 1 0 42129 1 0 42130 1 0 42131 1 0 46132 1 0 46133 1 0 47134 1 0 47135 1 0 48136 1 0 48137 1 0 49138 1 0 49139 1 0 50140 1 0 50141 1 0 51142 1 0 51143 1 0 52144 1 0 52145 1 0 53146 1 0 53147 1 0 54148 1 0 54149 1 0 55150 1 0 55151 1 0 56152 1 0 57153 1 0 57154 1 0 57155 1 0 58156 1 0 58157 1 0 58158 1 0 M END