HMDB0044710 RDKit 3D TG(18:0/15:0/20:3n6) 164163 0 0 0 0 0 0 0 0999 V2000 -6.6852 -3.7994 -5.2828 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6755 -3.2159 -4.3278 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4689 -2.0601 -4.7387 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0138 -0.7182 -4.9889 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9917 -0.2884 -5.9557 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6145 -0.6861 -5.7047 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7076 0.2805 -5.4744 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9610 1.7310 -5.4474 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0872 2.3609 -6.4829 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1953 3.2449 -6.1254 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9315 3.7288 -4.7547 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5442 3.3369 -4.4027 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6118 4.1879 -4.0965 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7976 5.6320 -4.0617 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5762 6.1798 -2.6422 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6607 7.6880 -2.6007 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5032 8.1831 -1.1673 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7876 7.6811 -0.5749 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9207 8.1875 0.8718 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1618 7.5907 1.4798 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2718 8.0708 1.2275 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0611 6.5031 2.3171 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1309 5.8233 2.9472 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6137 4.7210 3.7734 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5979 5.2898 4.8341 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9111 4.1908 5.3292 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0712 4.2560 6.2718 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4215 5.3214 6.7747 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7633 2.9691 6.7130 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1453 2.2696 5.3939 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7969 0.9485 5.5653 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1789 0.3636 4.1931 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9450 0.2706 3.3712 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1719 -0.3075 1.9694 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2174 -0.2512 1.3267 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2471 -0.7485 -0.0828 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6648 0.0731 -0.9724 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6030 -0.3898 -2.4061 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0059 -1.8189 -2.6079 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8949 -2.2089 -4.0632 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5278 -2.0402 -4.5120 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5138 -2.8797 -3.7393 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9082 -2.6228 -4.2693 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9445 -3.4352 -3.5649 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0475 -3.1972 -2.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5181 3.8897 4.4055 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3770 2.4934 4.4097 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3789 2.0456 3.8164 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3436 1.6502 5.0751 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8865 0.2880 5.4458 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4048 -0.6118 4.3719 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9721 -1.9115 5.0525 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3814 -2.8987 4.0623 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9423 -4.1071 4.8376 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3073 -5.1937 4.1178 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9505 -6.0711 3.1383 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9801 -7.0254 3.5502 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2778 -6.7272 4.1049 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3368 -6.0558 3.3555 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1851 -4.7164 2.8000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4970 -4.3493 2.0705 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3089 -2.9538 1.5174 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7790 -3.3162 -6.2692 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6497 -3.8185 -4.8793 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9484 -4.8917 -5.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3752 -4.0603 -4.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0987 -2.9707 -3.3684 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0275 -2.4011 -5.7068 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4015 -2.0399 -4.0309 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7795 -0.2007 -3.9567 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9676 -0.0776 -5.2521 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2531 -0.8199 -6.9712 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1526 0.7862 -6.1912 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1972 -1.6843 -5.6974 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6653 -0.0461 -5.2838 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7358 2.0532 -4.4127 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9943 2.0494 -5.6601 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2135 2.0720 -7.5137 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5696 3.6911 -6.9235 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5905 3.3036 -4.0094 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0669 4.8555 -4.7897 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3363 2.2488 -4.4129 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3906 3.7420 -3.8482 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0950 6.0708 -4.6309 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6575 6.0585 -4.5450 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4379 5.8346 -2.3641 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3447 5.7767 -1.9838 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2019 8.1062 -3.1680 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5882 8.0724 -3.0503 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3613 7.7897 -0.5834 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4643 9.2882 -1.1435 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8501 6.5713 -0.5381 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6265 8.0955 -1.1893 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0337 7.8790 1.4447 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0032 9.2872 0.8282 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9018 5.5158 2.2195 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6568 6.5770 3.6049 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9158 4.0491 3.1752 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1521 5.8845 5.5744 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9747 5.9874 4.2399 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0438 2.3853 7.2894 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6793 3.2787 7.2366 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7983 2.9288 4.7974 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1918 2.1429 4.7998 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7187 0.9820 6.1663 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1205 0.1960 6.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9359 1.0630 3.7548 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6694 -0.6061 4.3845 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6131 1.3273 3.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1463 -0.3321 3.8419 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8136 0.3803 1.4093 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5353 -1.3430 2.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5100 0.8384 1.3535 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9078 -0.7905 1.9880 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2813 -0.7459 -0.4246 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1192 -1.7984 -0.1477 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3073 1.1181 -0.9501 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6989 0.0486 -0.5911 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3719 -0.1282 -2.8725 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3515 0.2481 -2.9626 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3659 -2.5308 -2.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0673 -1.8995 -2.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2011 -3.2892 -4.1318 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5968 -1.6378 -4.7023 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5443 -2.3901 -5.5891 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8927 -1.0143 -4.5530 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2995 -3.9596 -3.7777 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5349 -2.5978 -2.6696 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9178 -2.9117 -5.3362 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1337 -1.5328 -4.2545 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9565 -3.2605 -4.0059 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7366 -4.5182 -3.7786 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3078 -2.4881 -1.7072 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9328 -4.1590 -1.5080 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0607 -2.8252 -1.7913 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7636 2.1120 6.0218 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2750 1.5510 4.4333 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0625 0.3316 6.2184 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7181 -0.2429 6.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0749 -0.7712 3.5242 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4576 -0.2050 3.9286 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8278 -2.3428 5.6056 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2039 -1.6729 5.8134 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0498 -3.0185 3.2434 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4353 -2.4141 3.6263 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1639 -3.6968 5.5617 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7816 -4.3661 5.5154 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -4.7352 3.6320 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7897 -5.8418 4.9192 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2289 -5.4980 2.1926 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1006 -6.7171 2.7165 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0363 -7.8057 2.7044 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4545 -7.6927 4.3441 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1173 -6.2867 5.1453 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7297 -7.7477 4.4101 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7278 -6.7168 2.5036 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2574 -6.0423 4.0305 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1740 -3.9703 3.6451 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4130 -4.5606 2.0509 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6770 -5.0952 1.2647 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3134 -4.3232 2.8017 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2883 -2.3999 1.4870 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8215 -2.9850 0.5340 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6036 -2.4045 2.1902 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 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 1 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 1 0 61 62 1 0 1 63 1 0 1 64 1 0 1 65 1 0 2 66 1 0 2 67 1 0 3 68 1 0 3 69 1 0 4 70 1 0 4 71 1 0 5 72 1 0 5 73 1 0 6 74 1 0 7 75 1 0 8 76 1 0 8 77 1 0 9 78 1 0 10 79 1 0 11 80 1 0 11 81 1 0 12 82 1 0 13 83 1 0 14 84 1 0 14 85 1 0 15 86 1 0 15 87 1 0 16 88 1 0 16 89 1 0 17 90 1 0 17 91 1 0 18 92 1 0 18 93 1 0 19 94 1 0 19 95 1 0 23 96 1 0 23 97 1 0 24 98 1 6 25 99 1 0 25100 1 0 29101 1 0 29102 1 0 30103 1 0 30104 1 0 31105 1 0 31106 1 0 32107 1 0 32108 1 0 33109 1 0 33110 1 0 34111 1 0 34112 1 0 35113 1 0 35114 1 0 36115 1 0 36116 1 0 37117 1 0 37118 1 0 38119 1 0 38120 1 0 39121 1 0 39122 1 0 40123 1 0 40124 1 0 41125 1 0 41126 1 0 42127 1 0 42128 1 0 43129 1 0 43130 1 0 44131 1 0 44132 1 0 45133 1 0 45134 1 0 45135 1 0 49136 1 0 49137 1 0 50138 1 0 50139 1 0 51140 1 0 51141 1 0 52142 1 0 52143 1 0 53144 1 0 53145 1 0 54146 1 0 54147 1 0 55148 1 0 55149 1 0 56150 1 0 56151 1 0 57152 1 0 57153 1 0 58154 1 0 58155 1 0 59156 1 0 59157 1 0 60158 1 0 60159 1 0 61160 1 0 61161 1 0 62162 1 0 62163 1 0 62164 1 0 M END