HMDB0042468 RDKit 3D TG(14:0/22:1(13Z)/20:2n6) 173172 0 0 0 0 0 0 0 0999 V2000 -2.2105 -2.5513 6.9318 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2131 -3.6415 7.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0748 -3.9458 6.0318 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2999 -4.4318 4.8133 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3837 -4.6629 3.7441 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8507 -5.1760 2.4932 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9334 -4.5923 1.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6134 -3.2705 1.1811 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6561 -2.2761 0.6154 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7985 -1.5983 -0.4943 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9763 -1.7296 -1.3622 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6983 -2.2396 -2.7303 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7483 -1.3991 -3.5586 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5734 -2.0316 -4.9184 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6566 -1.3310 -5.8442 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2237 -1.2038 -5.3202 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3904 -0.5697 -6.3755 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0621 -0.3538 -6.0363 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6395 -1.6802 -5.6606 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0915 -1.6870 -5.3804 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8673 -0.8542 -5.8888 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6443 -2.6340 -4.5376 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9951 -2.7969 -4.2321 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 -3.7922 -3.2117 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9968 -4.8389 -3.2388 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0116 -4.1789 -2.4745 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7853 -4.6321 -2.1104 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4854 -5.7987 -2.5568 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7880 -3.9377 -1.2579 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1746 -2.5244 -0.8703 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2241 -1.6567 -2.0678 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6395 -0.2518 -1.9430 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0666 -0.1175 -1.4921 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5334 1.2914 -1.4273 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8155 2.1917 -0.4643 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3417 3.6121 -0.5494 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8295 3.7146 -0.2796 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2151 3.2413 1.0824 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6505 3.2649 1.4113 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3919 4.5496 1.4011 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4932 5.2653 0.0917 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1734 -3.4916 -1.8303 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1016 -3.9982 -0.9138 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0135 -4.7187 -1.4418 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0657 -3.7554 0.5222 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9405 -2.3398 0.9693 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9046 -2.3613 2.4901 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7618 -0.9694 3.0762 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5110 -0.2960 2.6334 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2539 -1.0370 3.0578 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0517 -0.3048 2.5158 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7468 -0.9594 2.9140 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4278 -0.2251 2.3051 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5150 1.2169 2.7035 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7230 1.7845 1.9385 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9607 3.1966 2.1936 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8907 4.0900 1.2335 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5712 3.7445 -0.1351 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6731 4.1000 -1.1394 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9643 5.5702 -1.1327 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0281 5.8988 -2.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3179 5.1875 -1.9010 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3712 5.5335 -2.9389 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9061 5.1648 -4.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6192 3.6725 -4.4233 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3083 -2.9462 6.4680 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6816 -1.7424 6.3275 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9576 -2.1104 7.9281 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6014 -4.5456 7.4797 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8609 -3.3986 8.0565 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7184 -3.1103 5.7272 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7630 -4.7868 6.2973 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5427 -3.7139 4.4913 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8516 -5.4111 5.0037 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0097 -5.5030 4.2041 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9867 -3.7667 3.7175 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3305 -6.1608 2.5594 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4903 -5.0920 0.4750 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1044 -2.8914 2.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4156 -3.4529 0.4447 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7323 -2.0965 1.2004 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9787 -0.8953 -0.7737 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3639 -0.6423 -1.5088 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7601 -2.3169 -0.9059 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6724 -2.2656 -3.2862 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3205 -3.2832 -2.6612 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7354 -1.3952 -3.0737 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0973 -0.3613 -3.6115 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3577 -3.1211 -4.8166 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6035 -1.9998 -5.3932 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0251 -0.3146 -6.0922 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5635 -1.9214 -6.7846 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9180 -2.2814 -5.1666 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1875 -0.7290 -4.3347 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5059 -1.1909 -7.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8938 0.3989 -6.6476 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5515 -0.0475 -6.9970 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1529 0.4199 -5.2617 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0179 -2.1462 -4.8994 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4791 -2.3480 -6.5798 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4769 -1.8108 -3.9595 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5617 -3.0588 -5.1886 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1260 -4.4327 -3.3766 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7623 -5.0255 -4.2748 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4003 -5.7304 -2.7578 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5088 -4.5065 -0.3531 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1309 -3.8606 -1.8739 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1289 -2.5044 -0.3029 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3737 -2.1566 -0.1999 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8938 -2.1737 -2.7888 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1943 -1.6646 -2.5156 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5647 0.3202 -2.9072 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9289 0.2690 -1.2654 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3003 -0.6616 -0.5794 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6786 -0.6099 -2.3056 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4880 1.7368 -2.4462 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6254 1.3493 -1.1472 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9333 1.8662 0.5842 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7405 2.1554 -0.7240 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0841 4.1306 -1.4790 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8448 4.1671 0.2902 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4269 3.2174 -1.0533 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0634 4.8209 -0.3057 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6869 3.8477 1.8825 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8265 2.1925 1.2054 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2391 2.5526 0.7635 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7959 2.8295 2.4586 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9829 5.2769 2.1693 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4526 4.3772 1.7714 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8586 6.1827 0.1161 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3167 4.6196 -0.7759 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5757 5.6029 -0.0305 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0275 -4.1488 0.9651 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2790 -4.3335 1.0559 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8648 -1.7922 0.6990 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1074 -1.8087 0.5080 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0566 -2.9932 2.8342 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8863 -2.7447 2.8306 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6776 -1.1295 4.1857 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6704 -0.3760 2.9004 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4976 -0.2052 1.5507 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4716 0.6932 3.1534 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2278 -1.1226 4.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2704 -2.0524 2.6216 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1335 -0.1907 1.4222 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0537 0.7133 2.9681 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6386 -1.0464 4.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7519 -1.9820 2.4925 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4606 -0.3076 1.2118 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3510 -0.7203 2.6931 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7736 1.2825 3.7765 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3895 1.7943 2.4968 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5940 1.2459 2.4611 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7864 1.4220 0.9198 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2060 3.5016 3.2331 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0777 5.1641 1.4434 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2025 2.7524 -0.3606 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7229 4.4513 -0.4475 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3937 3.8027 -2.1574 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5722 3.5270 -0.8496 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0518 6.1443 -1.4483 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3506 5.9296 -0.1532 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1760 7.0108 -2.0924 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6215 5.7217 -3.1697 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2282 4.1008 -1.8429 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7068 5.5330 -0.9172 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2594 4.9000 -2.7360 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6953 6.5877 -2.8777 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7848 5.3542 -5.0097 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0128 5.6957 -4.6567 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4892 3.1021 -4.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4311 3.3514 -5.4511 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7649 3.4221 -3.7317 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 2 0 7 8 1 0 8 9 1 0 9 10 2 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 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 2 0 27 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 24 42 1 0 42 43 1 0 43 44 2 0 43 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 53 54 1 0 54 55 1 0 55 56 1 0 56 57 2 0 57 58 1 0 58 59 1 0 59 60 1 0 60 61 1 0 61 62 1 0 62 63 1 0 63 64 1 0 64 65 1 0 1 66 1 0 1 67 1 0 1 68 1 0 2 69 1 0 2 70 1 0 3 71 1 0 3 72 1 0 4 73 1 0 4 74 1 0 5 75 1 0 5 76 1 0 6 77 1 0 7 78 1 0 8 79 1 0 8 80 1 0 9 81 1 0 10 82 1 0 11 83 1 0 11 84 1 0 12 85 1 0 12 86 1 0 13 87 1 0 13 88 1 0 14 89 1 0 14 90 1 0 15 91 1 0 15 92 1 0 16 93 1 0 16 94 1 0 17 95 1 0 17 96 1 0 18 97 1 0 18 98 1 0 19 99 1 0 19100 1 0 23101 1 0 23102 1 0 24103 1 6 25104 1 0 25105 1 0 29106 1 0 29107 1 0 30108 1 0 30109 1 0 31110 1 0 31111 1 0 32112 1 0 32113 1 0 33114 1 0 33115 1 0 34116 1 0 34117 1 0 35118 1 0 35119 1 0 36120 1 0 36121 1 0 37122 1 0 37123 1 0 38124 1 0 38125 1 0 39126 1 0 39127 1 0 40128 1 0 40129 1 0 41130 1 0 41131 1 0 41132 1 0 45133 1 0 45134 1 0 46135 1 0 46136 1 0 47137 1 0 47138 1 0 48139 1 0 48140 1 0 49141 1 0 49142 1 0 50143 1 0 50144 1 0 51145 1 0 51146 1 0 52147 1 0 52148 1 0 53149 1 0 53150 1 0 54151 1 0 54152 1 0 55153 1 0 55154 1 0 56155 1 0 57156 1 0 58157 1 0 58158 1 0 59159 1 0 59160 1 0 60161 1 0 60162 1 0 61163 1 0 61164 1 0 62165 1 0 62166 1 0 63167 1 0 63168 1 0 64169 1 0 64170 1 0 65171 1 0 65172 1 0 65173 1 0 M END