HMDB0095314 RDKit 3D TG(12:0/i-14:0/21:0) 152151 0 0 0 0 0 0 0 0999 V2000 6.3591 -4.5492 1.0732 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3749 -3.0823 0.8047 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6277 -2.2464 1.7948 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1628 -2.6015 1.8729 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4626 -2.4191 0.5226 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5421 -1.0231 0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9813 -0.6507 -1.2536 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5579 -0.7841 -1.5736 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9012 -2.1026 -1.5756 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5336 -3.0981 -2.5275 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7800 -4.3913 -2.4412 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6559 -4.3334 -2.8385 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8320 -3.8892 -4.2759 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2163 -3.9130 -4.7895 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2734 -3.0824 -4.2068 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0790 -1.5914 -4.3024 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2995 -0.8546 -3.8025 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6251 -1.0796 -2.3651 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9356 -0.4484 -1.9911 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0264 1.0008 -2.2195 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1485 1.8955 -1.4915 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6726 2.8929 -0.8680 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7754 1.8264 -1.3691 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0327 2.7819 -0.6258 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5325 2.3572 -0.6684 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0341 2.4808 -2.0438 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3073 2.1484 -2.2956 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7009 2.3387 -3.6431 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1647 2.7826 -4.4780 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0469 2.0471 -4.0993 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5904 2.8808 -5.2115 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8622 4.2825 -4.8227 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7254 5.0824 -4.3142 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1203 6.5319 -3.9777 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2080 6.5189 -2.9561 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7882 5.7568 -1.7343 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5916 6.3073 -1.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1902 5.5026 0.1639 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3148 5.4915 1.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6822 6.8989 1.5907 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5008 1.0845 -0.0708 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9853 0.9373 1.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5108 1.9785 1.7568 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9031 -0.2977 1.9907 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6020 -1.4683 1.3887 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5714 -2.6989 2.2605 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1459 -3.1202 2.5455 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0403 -4.3174 3.3963 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5352 -4.3523 4.7732 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0446 -3.5276 5.8270 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0450 -2.0692 5.8433 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2520 -1.3445 5.8633 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9204 0.1585 5.9039 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2034 0.9655 5.9027 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9317 2.4477 5.9423 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1074 0.6012 7.0423 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3513 -4.8254 2.1436 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2297 -5.0265 0.5486 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4625 -5.0113 0.6111 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4439 -2.7439 0.8345 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0468 -2.9164 -0.2428 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8258 -1.1896 1.6493 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0486 -2.5078 2.8095 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7035 -2.0079 2.6653 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0685 -3.6723 2.1276 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3938 -2.6814 0.7704 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8434 -3.1841 -0.1457 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0785 -0.3480 0.8465 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6326 -0.6840 0.0949 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 0.4594 -1.4032 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5932 -1.1047 -2.1198 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9126 -0.1048 -0.9142 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3528 -0.3362 -2.6061 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6963 -2.6063 -0.6494 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1369 -1.9190 -2.0407 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5142 -2.7076 -3.5443 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -3.2273 -2.2227 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8791 -4.8496 -1.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2643 -5.1468 -3.1268 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2212 -3.6345 -2.1713 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1582 -5.3129 -2.7558 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3423 -2.8945 -4.3746 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2292 -4.5945 -4.9226 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1393 -3.6289 -5.8869 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5319 -5.0102 -4.8436 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3874 -3.3826 -3.1270 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2787 -3.3491 -4.6518 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7610 -1.2672 -5.2938 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2529 -1.3315 -3.5750 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1923 -1.0670 -4.4375 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1049 0.2449 -3.9247 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8412 -0.5520 -1.7484 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5618 -2.1353 -2.0334 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1175 -0.6594 -0.9124 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7905 -0.9844 -2.5100 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1024 1.2930 -1.9754 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0053 1.2204 -3.3439 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3254 2.7513 0.4122 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1361 3.7624 -1.0588 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0547 3.0837 0.0131 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6274 1.8811 -2.7915 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1573 3.5641 -2.3760 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1088 0.9777 -4.4331 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8069 2.1141 -3.2609 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5559 2.3905 -5.5379 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9391 2.8025 -6.1227 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3521 4.8391 -5.6933 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7019 4.3076 -4.0533 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8847 5.1295 -5.0781 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2602 4.6853 -3.3891 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2210 7.0182 -3.5598 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4371 7.0494 -4.9227 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4744 7.5894 -2.6712 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1169 6.0634 -3.3928 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6261 4.6792 -1.9403 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6258 5.7625 -0.9720 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7241 6.3838 -1.7669 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8425 7.3517 -0.7313 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2227 5.8442 0.5728 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0155 4.4283 -0.1419 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1538 4.9225 0.7414 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9965 4.9825 2.1134 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3418 7.3869 0.8496 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7521 7.4644 1.7407 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2754 6.8089 2.5219 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1567 -0.4923 2.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4560 -0.0516 2.9348 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2483 -1.7333 0.3589 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6994 -1.2409 1.2146 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0052 -3.5720 1.6358 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2275 -2.6563 3.1265 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2493 -3.3934 1.5063 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5115 -2.3256 2.8702 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0685 -4.5946 3.4354 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4715 -5.2443 2.8766 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6893 -4.3520 4.8107 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3658 -5.4422 5.1101 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3827 -3.8492 6.8509 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1408 -3.8472 5.9966 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5837 -1.6845 6.7912 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6908 -1.5834 5.0528 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7275 -1.5312 6.8558 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9220 -1.4544 5.0289 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2812 0.3944 6.7622 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3618 0.4186 4.9887 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7859 0.7725 4.9643 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1728 2.6495 6.7289 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8661 2.9974 6.1812 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5453 2.8453 4.9772 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6810 0.8923 8.0234 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4435 -0.4609 7.0064 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0444 1.2085 6.9371 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 1 0 15 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 2 0 28 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 25 41 1 0 41 42 1 0 42 43 2 0 42 44 1 0 44 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 54 55 1 0 54 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 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 20 96 1 0 20 97 1 0 24 98 1 0 24 99 1 0 25100 1 1 26101 1 0 26102 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 40125 1 0 44126 1 0 44127 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 53145 1 0 54146 1 0 55147 1 0 55148 1 0 55149 1 0 56150 1 0 56151 1 0 56152 1 0 M END