HMDB0064350 RDKit 3D TG(i-20:0/a-13:0/14:0) 152151 0 0 0 0 0 0 0 0999 V2000 -6.6524 -3.6511 0.6620 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7801 -4.5281 1.8720 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4965 -4.6178 2.6822 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0645 -3.2568 3.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8045 -3.4003 3.9727 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3067 -2.0572 4.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9904 -1.1270 3.3362 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5089 0.2177 3.8229 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1441 1.1087 2.6689 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3215 1.3070 1.7611 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9218 2.1963 0.5833 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4934 3.5588 0.9959 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1129 4.3188 -0.2836 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9765 3.6713 -0.9837 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1934 4.1697 -0.8680 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1226 2.5554 -1.7517 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0923 1.8891 -2.4395 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7096 0.6346 -3.0948 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4254 -0.1288 -3.6941 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3091 -0.4949 -2.6347 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4811 -1.1848 -2.8076 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8240 -1.5051 -3.9733 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3548 -1.5716 -1.6976 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3819 -0.5538 -1.3121 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7276 0.6970 -0.8261 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7549 1.7392 -0.4256 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6701 1.1734 0.6244 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6849 2.0943 1.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3338 3.3458 1.8288 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5289 3.3314 3.0769 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1446 2.8437 2.9804 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4359 2.8711 4.3535 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0338 2.3662 4.0605 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1488 2.2799 5.2553 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6195 1.3373 6.3276 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5855 1.3983 7.4425 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9360 0.4518 8.5882 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0902 0.5331 9.6749 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2217 -0.4058 10.7916 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5454 -0.1741 11.4642 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8687 -0.2889 11.8611 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7214 0.9982 -3.9877 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0188 0.7334 -3.6627 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1883 0.1586 -2.5184 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2150 1.0046 -4.4078 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1690 1.1612 -5.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6403 -0.1058 -6.6112 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7828 0.1218 -8.0787 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4300 -0.9203 -9.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0727 -1.4157 -9.2842 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2573 -1.9747 -8.2108 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0620 -2.5627 -8.5472 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1114 -1.7921 -9.2016 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8167 -1.2689 -10.5698 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6964 -0.6745 -8.3487 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3027 -1.2310 -7.1092 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9185 -2.6076 0.9787 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5941 -3.6131 0.3393 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3597 -3.9450 -0.1168 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0832 -5.5293 1.5119 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6254 -4.1488 2.4673 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6647 -5.3259 3.4992 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7007 -4.9978 2.0152 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9166 -2.6126 2.2973 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8338 -2.8229 3.8463 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9611 -4.0544 4.8369 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9682 -3.8271 3.3471 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0336 -1.6195 5.1905 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3598 -2.2489 5.0221 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2567 -1.5612 2.6471 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9375 -0.9177 2.7742 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5662 0.0779 4.4127 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2467 0.7001 4.4876 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3218 0.6389 2.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7992 2.1114 3.0486 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1647 1.7666 2.3105 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6661 0.3378 1.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8484 2.2989 -0.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1165 1.6460 0.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6275 3.5757 1.6659 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3303 4.0900 1.4746 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8233 5.3504 0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0022 4.4263 -0.9591 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4219 2.5004 -3.1879 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6583 1.5593 -1.6912 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1446 0.0788 -2.2213 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0866 -1.0286 -4.2573 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9757 0.5122 -4.3974 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8861 -2.5352 -1.9092 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7214 -1.7535 -0.7755 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9967 -1.0287 -0.5059 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0398 -0.3723 -2.1911 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0234 0.4921 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1657 1.1157 -1.7111 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1976 2.5949 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2970 2.0105 -1.3584 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1562 0.5174 1.3259 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2851 0.3917 0.0074 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3650 1.5158 1.8617 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4033 2.3510 0.3061 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8535 4.0995 1.1290 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3156 3.8788 2.0768 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4832 4.3674 3.5391 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1125 2.7217 3.8464 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5417 3.5721 2.3736 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0693 1.8320 2.6117 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9810 2.2230 5.0381 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4218 3.9262 4.6856 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5224 3.0619 3.3345 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0673 1.3799 3.5561 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1567 1.9030 4.8946 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9343 3.3035 5.6601 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5882 1.6966 6.7281 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6894 0.3328 5.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5535 2.4104 7.8827 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4177 1.1141 7.0857 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9093 0.8243 9.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9947 -0.5681 8.2086 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1246 1.5860 10.0679 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0629 0.2626 9.2282 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2025 -1.4648 10.4123 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4834 0.6419 12.2226 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7537 -1.0957 12.0625 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3793 -0.0601 10.7608 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4215 0.1930 12.7479 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6789 0.3866 11.5016 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3156 -1.2533 12.1141 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8269 1.8451 -3.9447 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9233 0.1180 -4.2226 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5569 2.0167 -6.2191 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2083 1.2574 -6.2482 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1920 -0.9966 -6.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5765 -0.0965 -6.3418 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1485 1.0326 -8.3017 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8649 0.3972 -8.2432 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7984 -0.5285 -10.0581 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1565 -1.8157 -8.9297 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1026 -2.2343 -10.1002 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5583 -0.5818 -9.8521 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8549 -2.8125 -7.7318 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0644 -1.2895 -7.3495 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4716 -2.9659 -7.5582 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0855 -3.5328 -9.1242 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0028 -2.4957 -9.3410 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7014 -1.4738 -11.2522 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5579 -0.2020 -10.6283 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0065 -1.8640 -11.0225 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5290 -0.2399 -8.9716 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9895 0.1409 -8.1789 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8201 -0.4338 -6.4987 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1090 -1.9381 -7.3869 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5539 -1.6694 -6.4227 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 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 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 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 39 41 1 0 18 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 53 55 1 0 55 56 1 0 1 57 1 0 1 58 1 0 1 59 1 0 2 60 1 0 2 61 1 0 3 62 1 0 3 63 1 0 4 64 1 0 4 65 1 0 5 66 1 0 5 67 1 0 6 68 1 0 6 69 1 0 7 70 1 0 7 71 1 0 8 72 1 0 8 73 1 0 9 74 1 0 9 75 1 0 10 76 1 0 10 77 1 0 11 78 1 0 11 79 1 0 12 80 1 0 12 81 1 0 13 82 1 0 13 83 1 0 17 84 1 0 17 85 1 0 18 86 1 1 19 87 1 0 19 88 1 0 23 89 1 0 23 90 1 0 24 91 1 0 24 92 1 0 25 93 1 0 25 94 1 0 26 95 1 0 26 96 1 0 27 97 1 0 27 98 1 0 28 99 1 0 28100 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 40122 1 0 40123 1 0 40124 1 0 41125 1 0 41126 1 0 41127 1 0 45128 1 0 45129 1 0 46130 1 0 46131 1 0 47132 1 0 47133 1 0 48134 1 0 48135 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 54145 1 0 54146 1 0 54147 1 0 55148 1 0 55149 1 0 56150 1 0 56151 1 0 56152 1 0 M END