HMDB0056246 RDKit 3D DG(20:3n9/0:0/18:4n3) 112111 0 0 0 0 0 0 0 0999 V2000 15.9735 -1.3355 2.3986 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1593 -0.5038 1.3935 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9047 -0.1480 2.0642 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7339 -0.4803 1.6234 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4805 -1.2740 0.3682 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6883 -0.4430 -0.5383 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4862 -0.7564 -0.9904 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7765 -1.9634 -0.6598 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4978 -1.9186 0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8103 -0.8963 0.4934 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1847 0.4734 0.4217 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4768 1.4923 -0.3233 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4585 1.4185 -1.0959 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7031 0.2110 -1.4526 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7004 -0.0143 -2.9466 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1672 0.9841 -3.8519 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7932 1.4295 -3.9195 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0977 2.1190 -2.8425 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4553 2.4102 -1.7024 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7755 2.5339 -3.1569 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9853 3.1949 -2.2161 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6499 2.2255 -1.0867 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0558 1.1801 -1.7020 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2483 2.9524 -0.0931 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7045 1.9752 0.8193 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5379 2.2297 1.8873 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8946 3.4536 2.0417 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0311 1.1930 2.8427 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9221 -0.1887 2.2548 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7542 -0.3116 0.9819 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6616 -1.6450 0.3918 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6997 -2.4019 0.2099 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0969 -2.1115 0.5326 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9729 -2.1441 -0.6705 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9745 -2.9906 -0.8107 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3581 -3.9890 0.1577 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6438 -3.9765 0.8124 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6114 -3.1109 0.7217 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6951 -1.8872 -0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9472 -0.6662 0.8728 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9989 0.5366 -0.0416 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2615 1.8123 0.7232 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5973 1.7673 1.4415 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7369 1.5911 0.4574 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0274 1.5618 1.2438 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.2254 1.3881 0.3276 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2536 -1.8628 3.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5849 -0.5724 2.9634 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6451 -2.0233 1.8337 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0952 -1.1201 0.4997 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7320 0.4272 1.1353 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9126 0.4383 3.0068 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8094 -0.2010 2.1499 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9555 -2.1890 0.7542 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4106 -1.6429 -0.0747 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0897 0.5181 -0.8899 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9714 -0.0482 -1.7000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4284 -2.7116 -0.1571 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5587 -2.5144 -1.6569 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9988 -2.9269 0.2137 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8402 -1.1225 1.0412 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0351 0.8404 1.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3061 0.6528 0.4077 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9054 2.5685 -0.2013 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1062 2.4021 -1.5693 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6633 0.2919 -1.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0658 -0.7310 -0.9714 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7774 -0.3101 -3.1827 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1702 -1.0154 -3.1285 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 1.9105 -3.7854 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4283 0.6016 -4.9199 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1237 0.5633 -4.2666 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7287 2.1647 -4.8131 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0920 3.6569 -2.6499 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6492 3.9650 -1.7250 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5404 1.8429 -0.6289 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3057 0.3202 -1.3650 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0666 3.4121 -0.6918 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3520 3.7394 0.3983 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3518 1.2305 3.7309 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0961 1.3751 3.0982 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3923 -0.8927 2.9947 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8917 -0.5143 2.1186 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7316 0.0758 1.1913 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2837 0.4320 0.2579 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6515 -1.9836 0.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4787 -3.3992 -0.2532 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4442 -2.6815 1.3921 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1568 -1.0347 0.8846 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7757 -1.4364 -1.4650 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4989 -2.9025 -1.7949 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2285 -5.0113 -0.4136 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4994 -4.1276 0.8941 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8146 -4.8591 1.5011 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5229 -3.3598 1.3531 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6630 -1.9184 -0.6563 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9348 -1.6193 -0.7533 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9130 -0.7965 1.3952 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1570 -0.5853 1.6298 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9982 0.6322 -0.5085 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7341 0.4055 -0.8408 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4779 1.9607 1.4817 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2421 2.6337 0.0042 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5936 1.0003 2.2194 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7360 2.7523 1.9302 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8109 2.4677 -0.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6700 0.6732 -0.1294 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0328 0.7037 1.9697 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2129 2.4946 1.8090 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.1519 1.7590 0.8354 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.0847 1.9067 -0.6486 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.4015 0.3177 0.0948 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 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 1 0 34 35 2 0 35 36 1 0 36 37 1 0 37 38 2 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 1 47 1 0 1 48 1 0 1 49 1 0 2 50 1 0 2 51 1 0 3 52 1 0 4 53 1 0 5 54 1 0 5 55 1 0 6 56 1 0 7 57 1 0 8 58 1 0 8 59 1 0 9 60 1 0 10 61 1 0 11 62 1 0 11 63 1 0 12 64 1 0 13 65 1 0 14 66 1 0 14 67 1 0 15 68 1 0 15 69 1 0 16 70 1 0 16 71 1 0 17 72 1 0 17 73 1 0 21 74 1 0 21 75 1 0 22 76 1 1 23 77 1 0 24 78 1 0 24 79 1 0 28 80 1 0 28 81 1 0 29 82 1 0 29 83 1 0 30 84 1 0 30 85 1 0 31 86 1 0 32 87 1 0 33 88 1 0 33 89 1 0 34 90 1 0 35 91 1 0 36 92 1 0 36 93 1 0 37 94 1 0 38 95 1 0 39 96 1 0 39 97 1 0 40 98 1 0 40 99 1 0 41100 1 0 41101 1 0 42102 1 0 42103 1 0 43104 1 0 43105 1 0 44106 1 0 44107 1 0 45108 1 0 45109 1 0 46110 1 0 46111 1 0 46112 1 0 M END