HMDB0050627 RDKit 3D TG(20:1(11Z)/20:2n6/18:2(9Z,12Z)) 175174 0 0 0 0 0 0 0 0999 V2000 6.8962 4.4932 -5.0734 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9865 3.9104 -5.9501 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5095 2.6032 -5.4309 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5630 1.5085 -5.2551 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8258 0.9067 -6.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9333 1.7107 -7.1947 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6272 1.4670 -7.2297 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9761 0.3806 -6.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9861 0.9835 -5.5477 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7258 0.6723 -5.5379 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0223 -0.3144 -6.3849 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3721 -1.3124 -5.4029 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4869 -1.9402 -4.6165 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4214 -2.8017 -5.3987 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6771 -4.0034 -5.9607 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0742 -4.8139 -4.8159 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0953 -5.2600 -3.8520 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5187 -5.9846 -2.6814 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5135 -5.1524 -1.9304 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0493 -5.7561 -0.6636 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6127 -6.7999 -0.2556 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9544 -5.2415 0.1038 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4257 -5.6997 1.3321 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8339 -6.2945 1.1061 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6878 -5.3463 0.5354 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0127 -5.5314 0.2642 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5111 -6.6520 0.5714 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8447 -4.4454 -0.3753 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9256 -3.4560 -1.0457 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7859 -2.3985 -1.7219 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8857 -1.4033 -2.4425 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9671 -0.6642 -1.5409 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7098 0.2623 -0.5563 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6515 0.8865 0.3606 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2591 1.8561 1.2502 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3070 1.7403 2.5619 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7604 0.6009 3.2681 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5722 -0.2457 4.1055 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8094 -0.2215 4.4527 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8142 0.7454 4.0658 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0245 0.1504 3.4106 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8309 -0.5785 2.1352 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2159 -1.0654 1.6443 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0099 -1.7794 0.3398 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6514 -4.5470 2.3005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4680 -3.8220 2.3343 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7978 -4.1971 2.7203 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9076 -5.3923 3.1339 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9331 -3.2596 2.6443 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2442 -2.4895 3.8761 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0501 -1.6846 4.3652 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4757 -0.8347 5.5500 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3163 -0.0775 6.1549 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7975 0.8357 7.2719 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7448 1.9088 6.6993 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9995 2.7406 5.7139 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8418 3.8181 5.0834 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9953 3.3316 4.3167 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1053 3.5613 3.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1059 4.3023 2.2703 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6768 5.5699 1.6199 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5949 6.3104 0.8640 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9844 5.4901 -0.2464 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0843 6.2418 -0.9765 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2472 6.6688 -0.1286 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2285 7.4104 -1.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6861 6.4949 -2.1254 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2424 5.3668 -4.4827 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4900 3.7720 -4.3403 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0965 4.8591 -5.7610 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7724 3.9486 -7.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8441 4.6724 -5.8297 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1152 2.7871 -4.4962 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2941 2.2830 -6.1801 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8181 1.7963 -4.4324 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1690 0.6381 -4.7986 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4491 -0.1245 -6.1469 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6864 0.6092 -7.1349 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2871 2.5457 -7.8421 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9782 2.1004 -7.8607 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6161 -0.3539 -6.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3870 -0.1870 -7.2531 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3497 1.7367 -4.8460 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0533 1.1956 -4.8110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1478 0.2124 -6.8566 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5885 -0.8343 -7.1281 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2075 -0.6852 -4.6823 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2172 -2.0670 -5.9148 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0029 -2.5366 -3.7879 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0272 -1.0694 -4.1379 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7735 -2.2388 -6.2814 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3293 -3.0861 -4.8387 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8773 -3.6207 -6.6086 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3613 -4.6213 -6.5416 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2387 -4.2719 -4.3635 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6225 -5.7352 -5.2875 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7427 -4.4490 -3.4548 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8175 -5.9651 -4.3738 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3300 -6.3095 -1.9868 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0149 -6.9249 -3.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9818 -4.1564 -1.7411 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3793 -4.9202 -2.5889 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8513 -6.5351 1.7432 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7881 -7.1895 0.4655 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2212 -6.6552 2.0945 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5403 -4.8778 -1.0916 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3683 -3.8711 0.4444 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2359 -2.9915 -0.3164 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3013 -3.9317 -1.8361 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3891 -1.8433 -0.9845 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4547 -2.8393 -2.4692 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3722 -1.9070 -3.2852 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5882 -0.6650 -2.9050 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3099 -1.3104 -0.9194 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3107 0.0494 -2.1126 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1976 1.0969 -1.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4760 -0.2910 0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9837 0.1345 0.7676 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9924 1.4587 -0.4036 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7068 2.7535 0.7565 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7412 2.6236 3.1007 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8963 1.0466 3.9259 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1144 -0.0590 2.5921 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0048 -1.1314 4.5646 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1895 -1.0568 5.1562 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2218 1.1676 5.0558 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4951 1.5891 3.4459 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6023 -0.4739 4.1557 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7525 0.9889 3.1898 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4527 0.0490 1.3088 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1928 -1.4777 2.1994 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6624 -1.7696 2.3614 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8480 -0.1600 1.5270 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3393 -2.6272 0.5137 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5483 -1.0603 -0.3781 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9862 -2.0850 -0.1099 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5172 -3.9330 2.0337 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8899 -4.9704 3.3184 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8482 -3.7506 2.2080 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6615 -2.4972 1.8536 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5970 -3.1809 4.6880 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0761 -1.7727 3.7242 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2103 -2.3270 4.7119 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6403 -1.0523 3.5462 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9266 -1.5216 6.3004 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2011 -0.0972 5.1609 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3055 0.4582 5.4340 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3738 -0.8185 6.6770 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3095 0.2883 8.0734 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0481 1.4029 7.7102 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6760 1.4516 6.3329 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0339 2.5224 7.5978 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5052 2.1664 4.9095 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1847 3.2778 6.2685 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2469 4.6121 4.6379 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3200 4.3410 5.9967 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7708 2.7611 4.8715 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9786 3.1869 2.4931 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1396 4.4810 2.7229 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8859 3.6367 1.3577 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0914 6.2576 2.3764 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4333 5.2899 0.8432 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0971 7.1974 0.4059 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8289 6.6730 1.5832 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7593 5.1646 -0.9703 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5117 4.5815 0.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5113 5.6179 -1.8089 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3405 7.1525 -1.4841 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9424 7.3064 0.7239 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7138 5.7655 0.3096 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7380 8.2924 -1.4849 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0903 7.8174 -0.4202 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7520 6.7242 -2.4188 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6498 5.4191 -1.8613 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1090 6.6633 -3.0824 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 2 0 26 28 1 0 28 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 2 0 36 37 1 0 37 38 1 0 38 39 2 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 23 45 1 0 45 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 2 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 65 66 1 0 66 67 1 0 1 68 1 0 1 69 1 0 1 70 1 0 2 71 1 0 2 72 1 0 3 73 1 0 3 74 1 0 4 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 12 88 1 0 13 89 1 0 13 90 1 0 14 91 1 0 14 92 1 0 15 93 1 0 15 94 1 0 16 95 1 0 16 96 1 0 17 97 1 0 17 98 1 0 18 99 1 0 18100 1 0 19101 1 0 19102 1 0 23103 1 1 24104 1 0 24105 1 0 28106 1 0 28107 1 0 29108 1 0 29109 1 0 30110 1 0 30111 1 0 31112 1 0 31113 1 0 32114 1 0 32115 1 0 33116 1 0 33117 1 0 34118 1 0 34119 1 0 35120 1 0 36121 1 0 37122 1 0 37123 1 0 38124 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 44136 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 59158 1 0 60159 1 0 60160 1 0 61161 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 67175 1 0 M END