HMDB0043320 RDKit 3D TG(15:0/20:3(5Z,8Z,11Z)/22:1(13Z)) 174173 0 0 0 0 0 0 0 0999 V2000 3.3341 -7.4437 -2.6765 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4355 -8.3423 -3.4943 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5275 -8.0857 -4.9659 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1444 -6.7052 -5.3945 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6978 -6.4571 -4.9950 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2593 -5.0718 -5.4076 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1880 -4.8437 -5.0666 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5963 -3.4267 -5.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8708 -2.3925 -4.8246 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4256 -1.4350 -4.1363 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9306 -1.3647 -4.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3950 -0.0923 -4.6125 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1077 0.7776 -4.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5859 0.6346 -2.6183 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0876 0.7400 -2.7548 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7780 1.6681 -2.1894 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1655 2.7066 -1.3539 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3607 4.0774 -1.9854 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7944 5.2070 -1.1947 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3373 5.0504 -0.9794 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7157 4.0860 -1.4929 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5598 5.9300 -0.2102 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1225 5.5723 -0.0735 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8682 5.5260 1.4051 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6349 4.9561 1.7515 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2367 4.8976 3.0955 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0122 5.4237 3.9226 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0236 4.2278 3.4054 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3041 4.9310 3.0868 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.9634 3.3948 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5331 3.5628 4.8468 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5427 2.4946 5.0725 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9594 2.8024 4.6600 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7042 1.5076 4.8956 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1051 1.4271 4.5084 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5466 1.6889 3.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9869 0.9374 1.9925 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5434 1.1876 1.6736 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1232 0.3910 0.4943 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1323 -0.4446 0.5525 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3193 -0.7214 1.7198 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2823 -2.2036 2.1328 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6493 -2.9958 0.9838 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5084 -4.4539 1.3019 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8746 -5.1683 0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5285 -4.6419 -0.2451 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5098 -4.7417 0.8617 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8263 -4.1686 0.3831 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3531 6.6854 -0.7404 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0150 6.4801 -0.8357 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4888 5.4012 -1.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3952 4.6847 -2.1220 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9301 5.1611 -1.8043 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2343 3.9141 -2.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1592 2.6032 -1.9071 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9053 2.1768 -1.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0775 0.7473 -0.7205 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0997 0.2850 0.1167 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2305 1.0768 1.3698 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2432 0.6915 2.3502 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6848 0.7273 2.1076 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3260 -0.0839 1.0547 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8569 0.1213 1.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4794 -0.3339 2.3375 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9685 -0.0789 2.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7301 -0.7545 1.2472 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9881 -7.5472 -1.6209 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4082 -7.7128 -2.7907 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1888 -6.3951 -3.0192 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7193 -9.4034 -3.2715 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4201 -8.2263 -3.0909 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8429 -8.8300 -5.4663 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5495 -8.3730 -5.3412 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8431 -5.9797 -4.9618 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2312 -6.6957 -6.5189 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6623 -6.5253 -3.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0906 -7.2641 -5.4163 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4286 -5.0207 -6.5203 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9458 -4.3297 -4.9848 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4131 -4.9950 -4.0105 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7979 -5.5412 -5.6653 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2084 -3.4111 -6.6003 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6607 -3.4060 -5.6204 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2453 -2.4342 -4.8985 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8526 -0.6791 -3.6218 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1197 -1.4963 -2.9553 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4620 -2.1708 -4.5340 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0645 0.0691 -5.6676 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3740 1.6948 -4.5628 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4695 -0.4029 -2.1931 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1363 1.3003 -1.9046 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5661 -0.0170 -3.3628 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8806 1.7436 -2.2954 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8325 2.7835 -0.4017 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1495 2.5873 -1.0493 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9096 4.0915 -3.0176 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4510 4.2241 -2.1651 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3163 5.3634 -0.2205 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9540 6.1448 -1.7676 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9661 4.6499 -0.5490 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7301 5.0271 1.9329 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8292 6.5892 1.7877 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0642 3.2120 2.9551 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0041 4.1074 4.5483 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4654 5.7917 3.7689 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4061 5.2660 2.0542 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4803 3.1221 2.6984 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4016 4.5551 3.1788 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8032 4.4199 5.5001 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5596 3.1668 5.1871 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1837 1.5419 4.6077 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5525 2.2774 6.1761 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0483 3.2186 3.6606 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3612 3.5607 5.3681 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0502 0.6406 4.6574 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7112 1.4381 6.0627 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7190 2.0125 5.2635 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4430 0.3579 4.7432 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4700 2.7861 2.8533 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6796 1.5285 3.1232 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5573 1.1888 1.0434 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1727 -0.1756 2.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4998 2.3009 1.3737 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8434 1.1212 2.4948 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7072 0.5563 -0.4429 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8938 -0.9805 -0.3823 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2383 -0.5474 1.3876 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4168 -0.0817 2.5941 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5673 -2.2665 2.9769 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2586 -2.5915 2.4072 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1786 -2.8063 0.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6261 -2.5435 0.8544 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5013 -4.8844 1.4745 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8322 -4.5843 2.1755 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7704 -6.2289 0.4215 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5522 -5.0988 -0.7533 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1494 -5.2043 -1.1259 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6291 -3.5839 -0.5576 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3053 -5.7770 1.1543 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8216 -4.1601 1.7586 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8052 -3.0544 0.4358 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9660 -4.4921 -0.6571 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6261 -4.5692 1.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5528 7.6285 -0.1287 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7934 6.9257 -1.7448 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4948 5.2658 -0.8388 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2870 6.0338 -2.4360 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6224 3.8516 -3.4960 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2948 4.0050 -2.9710 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3167 1.8398 -2.7571 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0620 2.3756 -1.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6479 2.8134 -0.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0722 2.1733 -1.9956 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0458 0.6695 -0.2348 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1043 0.0925 -1.6244 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9857 0.5024 -0.5354 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0810 -0.8012 0.2907 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8102 1.1532 1.8178 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4352 2.1812 1.1244 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0630 1.3608 3.2690 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0191 -0.3820 2.7198 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9323 1.8206 1.8269 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2631 0.6553 3.0924 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1195 -1.1807 1.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0671 0.1734 0.0068 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2405 -0.4418 0.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0375 1.2049 0.8666 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3226 -1.4545 2.4012 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0858 0.0754 3.2679 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1582 1.0292 2.2798 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3968 -0.4086 3.3122 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1407 -0.9827 0.3492 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0860 -1.7348 1.6379 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6683 -0.1768 0.9977 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 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 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 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 2 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 23 49 1 0 49 50 1 0 50 51 1 0 51 52 2 0 51 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 62 63 1 0 63 64 1 0 64 65 1 0 65 66 1 0 1 67 1 0 1 68 1 0 1 69 1 0 2 70 1 0 2 71 1 0 3 72 1 0 3 73 1 0 4 74 1 0 4 75 1 0 5 76 1 0 5 77 1 0 6 78 1 0 6 79 1 0 7 80 1 0 7 81 1 0 8 82 1 0 8 83 1 0 9 84 1 0 10 85 1 0 11 86 1 0 11 87 1 0 12 88 1 0 13 89 1 0 14 90 1 0 14 91 1 0 15 92 1 0 16 93 1 0 17 94 1 0 17 95 1 0 18 96 1 0 18 97 1 0 19 98 1 0 19 99 1 0 23100 1 6 24101 1 0 24102 1 0 28103 1 0 28104 1 0 29105 1 0 29106 1 0 30107 1 0 30108 1 0 31109 1 0 31110 1 0 32111 1 0 32112 1 0 33113 1 0 33114 1 0 34115 1 0 34116 1 0 35117 1 0 35118 1 0 36119 1 0 36120 1 0 37121 1 0 37122 1 0 38123 1 0 38124 1 0 39125 1 0 40126 1 0 41127 1 0 41128 1 0 42129 1 0 42130 1 0 43131 1 0 43132 1 0 44133 1 0 44134 1 0 45135 1 0 45136 1 0 46137 1 0 46138 1 0 47139 1 0 47140 1 0 48141 1 0 48142 1 0 48143 1 0 49144 1 0 49145 1 0 53146 1 0 53147 1 0 54148 1 0 54149 1 0 55150 1 0 55151 1 0 56152 1 0 56153 1 0 57154 1 0 57155 1 0 58156 1 0 58157 1 0 59158 1 0 59159 1 0 60160 1 0 60161 1 0 61162 1 0 61163 1 0 62164 1 0 62165 1 0 63166 1 0 63167 1 0 64168 1 0 64169 1 0 65170 1 0 65171 1 0 66172 1 0 66173 1 0 66174 1 0 M END