HMDB0095468 RDKit 3D TG(12:0/i-15:0/i-20:0) 152151 0 0 0 0 0 0 0 0999 V2000 -1.9845 -8.0461 7.3171 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1330 -6.7855 7.2252 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3356 -6.7774 5.9441 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5234 -5.5260 5.8342 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2906 -5.5625 4.5474 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1871 -4.3796 4.3147 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3794 -3.0996 4.2877 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2718 -1.8979 4.0309 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4793 -0.6192 4.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4147 -0.6479 2.9390 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3913 0.6157 2.8966 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 0.5209 1.8569 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2934 1.4488 1.6849 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5695 -0.5571 0.9689 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6076 -0.5567 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5501 -1.8120 -0.7955 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8208 -1.9809 -1.6275 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8785 -1.0967 -2.6916 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9865 -1.0534 -3.5363 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9275 -1.8648 -3.2411 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0712 -0.1400 -4.6894 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4066 0.3449 -5.0915 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1057 1.2605 -4.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4041 0.7184 -2.8191 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1013 1.7647 -1.9303 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1864 2.9338 -1.7009 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7816 4.0218 -0.8242 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7623 5.1469 -0.6491 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5107 4.6229 0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4919 5.7703 0.1333 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2991 5.1488 0.8184 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1318 6.0153 1.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4604 6.6665 -0.1086 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8714 5.8726 -1.2048 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7472 5.0666 -2.0753 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9221 4.3339 -3.1288 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0827 3.3930 -2.5595 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5581 2.3035 -1.7127 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7408 2.6516 -3.7282 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3967 -1.9302 -1.4835 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4321 -2.8994 -1.5501 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6208 -3.8928 -0.8476 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7020 -2.6292 -2.4569 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5850 -3.7577 -2.7803 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3172 -4.4547 -1.7160 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3032 -3.5904 -0.9536 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0172 -4.3814 0.0982 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9992 -3.5279 0.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0405 -2.9430 -0.0667 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0480 -2.1527 0.7474 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1046 -1.5304 -0.1267 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5358 -0.5590 -1.1183 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8483 0.5698 -0.3912 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2570 1.5718 -1.3595 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3218 2.1716 -2.2432 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1757 0.9927 -2.2102 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0425 -7.8449 7.0592 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9752 -8.4586 8.3450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6317 -8.8492 6.6485 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8302 -5.8996 7.2349 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4946 -6.7307 8.1219 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0219 -6.8668 5.0765 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3503 -7.6476 5.9665 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2248 -5.5516 6.6961 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1074 -4.6212 5.9326 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5395 -5.5501 3.7062 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8957 -6.4966 4.4668 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6446 -4.5220 3.3096 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9801 -4.3154 5.1167 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8288 -3.0185 5.2228 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6452 -3.2041 3.4562 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7470 -2.0166 3.0413 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0706 -1.8855 4.7804 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0941 0.2677 3.8455 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9800 -0.5200 4.9939 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8836 -0.7851 1.9383 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3238 -1.4681 3.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9236 0.7107 3.8786 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2422 1.5325 2.7601 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3972 0.3117 -0.6848 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6081 -0.4077 0.4938 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6273 -2.7061 -0.0936 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6473 -1.7285 -0.9278 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9016 -3.0344 -1.8799 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5310 -0.6521 -5.5497 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3779 0.7592 -4.5256 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2613 0.8704 -6.0903 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0438 -0.5477 -5.3734 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1135 1.5395 -4.6229 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5836 2.2644 -4.1336 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0281 -0.1792 -2.8893 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4896 0.4590 -2.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2788 1.2536 -0.9654 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0740 2.0226 -2.3725 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3180 2.5073 -1.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7513 3.3831 -2.5939 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6897 4.3953 -1.3343 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0792 3.6455 0.1734 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2188 5.8735 0.0533 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4904 5.6033 -1.6091 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7004 4.2081 1.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9901 3.8540 -0.6191 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9881 6.5466 0.7419 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2814 6.0692 -0.9125 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7415 4.9114 1.8815 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1482 4.1321 0.4399 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4321 6.8123 1.7900 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3873 5.4081 1.6467 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5847 7.2726 0.3198 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0823 7.5004 -0.5611 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3317 6.6192 -1.8790 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0098 5.2598 -0.8096 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4613 4.4216 -1.6039 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3634 5.8066 -2.6834 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5838 3.8276 -3.8645 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3840 5.1217 -3.6885 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8852 3.9098 -2.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2929 1.7693 -2.3699 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0536 2.7258 -0.8005 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1922 1.5445 -1.4086 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2218 3.3796 -4.4206 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5036 1.9482 -3.3030 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0095 1.9929 -4.2551 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2498 -2.2745 -3.4321 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2995 -1.7535 -2.1127 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3818 -3.3346 -3.4829 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 -4.5023 -3.4479 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9052 -5.2842 -2.2212 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6918 -4.9717 -0.9637 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8087 -2.6961 -0.5657 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0779 -3.2488 -1.6954 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3254 -4.9286 0.7735 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6254 -5.2092 -0.3816 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3984 -2.6737 1.2685 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4296 -4.0378 1.7238 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5887 -3.7047 -0.6375 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -2.2559 -0.7856 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5860 -2.9317 1.3619 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6095 -1.4261 1.4305 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6305 -2.3157 -0.7206 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8357 -1.0138 0.5031 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4211 -0.0937 -1.6449 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9257 -1.0091 -1.8996 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6575 1.1169 0.1751 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1261 0.2224 0.3498 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8056 2.3965 -0.7450 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1239 2.5744 -1.5722 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8409 2.9809 -2.8291 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7068 1.3546 -2.9002 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4662 1.8325 -2.4629 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5528 0.2450 -1.6742 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5488 0.5900 -3.1522 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 2 0 12 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 2 0 19 21 1 0 21 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 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 37 39 1 0 16 40 1 0 40 41 1 0 41 42 2 0 41 43 1 0 43 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 15 80 1 0 15 81 1 0 16 82 1 1 17 83 1 0 17 84 1 0 21 85 1 0 21 86 1 0 22 87 1 0 22 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 38118 1 0 38119 1 0 38120 1 0 39121 1 0 39122 1 0 39123 1 0 43124 1 0 43125 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