HMDB0049976 RDKit 3D TG(18:1(9Z)/22:1(13Z)/20:4(8Z,11Z,14Z,17Z)) 179178 0 0 0 0 0 0 0 0999 V2000 5.4773 1.8884 -1.0706 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3134 0.5969 -0.9084 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7280 0.4954 0.4919 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4025 -0.5028 1.2477 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5664 -1.6910 0.8153 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4648 -2.8541 1.0364 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1941 -3.8224 1.8471 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -3.8129 2.6254 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3237 -3.6668 4.0366 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0705 -4.5322 4.9561 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3389 -5.8183 4.8599 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2244 -5.7164 5.8359 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9862 -5.9370 5.5663 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4029 -6.3277 4.3057 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3274 -5.3091 3.8949 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4349 -5.8427 2.6973 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5518 -4.8879 2.3101 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4360 -5.5198 1.2609 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5827 -4.6687 0.8425 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3201 -3.4464 0.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6259 -3.5188 -0.9528 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7751 -2.1690 0.4550 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4993 -1.0779 -0.3923 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9823 0.2730 0.1927 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8646 1.2550 -0.9366 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0951 2.5629 -0.5166 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1126 3.6285 -1.4288 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9337 3.3739 -2.6217 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3519 5.0144 -0.8731 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6098 5.9836 -1.9675 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7603 7.4012 -1.6605 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7689 7.9000 -0.7124 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6237 7.5276 0.7224 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2955 7.9956 1.2777 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0558 7.6400 2.7175 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0454 6.2006 2.9846 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9948 5.5717 3.4514 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6708 6.2172 3.7737 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6659 5.5645 2.9196 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7513 5.9438 2.9311 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1368 7.2903 2.5341 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8529 8.5286 3.2485 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4741 8.7999 4.5530 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2555 7.9754 5.7399 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1168 7.8876 6.2992 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1785 0.5029 1.2871 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4468 0.4454 2.5998 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5844 0.1417 3.0089 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3945 0.7477 3.6521 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0891 1.0876 2.9257 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6166 -0.0565 2.1033 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5958 0.2565 1.2341 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8737 -0.9403 0.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2800 -2.1237 1.2014 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3995 -3.3429 0.3066 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3497 -3.1433 -0.8524 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3162 -4.4273 -1.6450 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1491 -4.4220 -2.8985 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6090 -3.3256 -3.7919 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2368 -3.2112 -5.0981 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5790 -3.3402 -6.2226 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1254 -3.6186 -6.2195 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3301 -2.5208 -6.9090 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1455 -2.7967 -6.8870 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5617 -4.0654 -7.5544 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0864 -4.1918 -7.4354 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4680 -5.4895 -8.1152 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9697 -5.7179 -8.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3009 -7.0301 -8.7308 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6732 1.9267 -0.3092 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1037 1.9874 -2.1051 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1935 2.7183 -0.8285 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2059 0.8121 -1.5857 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8169 -0.2409 -1.3688 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3521 1.3123 0.9241 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7436 -0.5235 2.2915 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6699 -1.6615 1.4248 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3695 -1.6325 -0.2609 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4012 -2.8646 0.4669 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8559 -4.6747 2.0192 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5320 -4.8730 2.4883 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1632 -3.1134 2.3016 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8943 -2.7467 4.3391 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4652 -4.2787 5.9975 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0653 -6.5926 5.2297 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0121 -5.9989 3.8504 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5416 -5.4195 6.8829 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2583 -5.7986 6.4450 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0792 -6.3874 3.4535 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8947 -7.3293 4.3658 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3403 -5.0910 4.7479 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8465 -4.3707 3.6222 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2385 -6.0404 1.8501 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9005 -6.7976 2.9984 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1338 -3.9758 1.8632 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1708 -4.7065 3.1946 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8499 -6.5062 1.6131 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8322 -5.8126 0.3523 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3216 -5.3393 0.2708 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1276 -4.4074 1.8233 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4173 -1.0164 -0.5688 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0229 -1.2458 -1.3590 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0437 0.0408 0.4804 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6479 0.9573 -1.6843 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8480 1.1828 -1.3742 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4409 5.2896 -0.3322 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2703 4.9432 -0.2479 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4294 5.5986 -2.6704 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6995 5.8961 -2.6622 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9694 7.9374 -2.6478 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7213 7.7976 -1.4122 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8909 9.0235 -0.7522 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7711 7.5237 -1.0411 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9332 6.5466 1.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3762 8.2237 1.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2117 9.1097 1.1722 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4357 7.5921 0.6673 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2420 8.2353 3.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9765 8.0298 3.2919 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9484 5.6170 2.7922 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0643 4.4996 3.6263 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4798 5.8658 4.8368 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7263 7.2832 3.8015 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9942 5.5850 1.8289 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7528 4.4397 3.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2525 5.2366 2.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2216 5.5869 3.8899 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6989 7.4529 1.4648 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2566 7.3322 2.2621 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2186 8.8632 3.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2849 9.3673 2.5501 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6031 8.8713 4.3713 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2636 9.9037 4.8336 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7078 6.9527 5.6893 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8961 8.4550 6.5693 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3775 6.8741 6.6695 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8978 8.3283 5.6750 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1468 8.5120 7.2554 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2749 -0.0876 4.3457 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6692 1.6610 4.2175 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3749 1.3714 3.7336 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2954 2.0063 2.3409 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4165 -0.5515 1.5632 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2689 -0.8612 2.8503 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4832 0.4741 1.8828 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4220 1.1810 0.6531 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6289 -0.7113 -0.4187 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0691 -1.1718 -0.1961 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5721 -2.4010 1.9990 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2987 -1.9298 1.6243 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3670 -3.5606 -0.0399 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7208 -4.2453 0.8672 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0021 -2.3247 -1.5192 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3834 -3.0313 -0.4895 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 -5.2526 -0.9552 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2308 -4.6251 -1.8765 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1651 -5.4097 -3.3466 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2032 -4.1872 -2.5797 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5328 -3.3038 -3.7196 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9319 -2.3643 -3.2391 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3192 -3.0052 -5.1835 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1244 -3.2368 -7.1894 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0201 -4.5047 -6.9432 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6990 -3.9908 -5.3017 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6188 -2.4440 -7.9845 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5397 -1.5225 -6.4671 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6925 -1.9684 -7.4275 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5843 -2.7929 -5.8698 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1583 -4.9736 -7.0275 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3056 -4.0210 -8.6192 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3085 -4.3487 -6.3399 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6254 -3.3294 -7.8378 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9833 -6.3566 -7.6286 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1342 -5.5052 -9.1895 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4367 -4.9251 -8.6778 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3071 -5.7352 -7.0135 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4153 -7.1481 -8.8377 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9089 -7.0625 -9.7711 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8809 -7.9064 -8.2003 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 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 2 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 2 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 24 46 1 0 46 47 1 0 47 48 2 0 47 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 57 58 1 0 58 59 1 0 59 60 1 0 60 61 2 0 61 62 1 0 62 63 1 0 63 64 1 0 64 65 1 0 65 66 1 0 66 67 1 0 67 68 1 0 68 69 1 0 1 70 1 0 1 71 1 0 1 72 1 0 2 73 1 0 2 74 1 0 3 75 1 0 4 76 1 0 5 77 1 0 5 78 1 0 6 79 1 0 7 80 1 0 8 81 1 0 8 82 1 0 9 83 1 0 10 84 1 0 11 85 1 0 11 86 1 0 12 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 1 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 37121 1 0 38122 1 0 38123 1 0 39124 1 0 39125 1 0 40126 1 0 40127 1 0 41128 1 0 41129 1 0 42130 1 0 42131 1 0 43132 1 0 43133 1 0 44134 1 0 44135 1 0 45136 1 0 45137 1 0 45138 1 0 49139 1 0 49140 1 0 50141 1 0 50142 1 0 51143 1 0 51144 1 0 52145 1 0 52146 1 0 53147 1 0 53148 1 0 54149 1 0 54150 1 0 55151 1 0 55152 1 0 56153 1 0 56154 1 0 57155 1 0 57156 1 0 58157 1 0 58158 1 0 59159 1 0 59160 1 0 60161 1 0 61162 1 0 62163 1 0 62164 1 0 63165 1 0 63166 1 0 64167 1 0 64168 1 0 65169 1 0 65170 1 0 66171 1 0 66172 1 0 67173 1 0 67174 1 0 68175 1 0 68176 1 0 69177 1 0 69178 1 0 69179 1 0 M END