HMDB0051599 RDKit 3D TG(22:1(13Z)/20:1(11Z)/20:2n6) 189188 0 0 0 0 0 0 0 0999 V2000 3.8653 -10.4511 -1.3806 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9250 -9.5724 -0.6229 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6648 -9.3635 -1.4372 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0733 -8.7002 -2.7503 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8525 -8.4537 -3.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0765 -7.5616 -2.9630 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5218 -6.3969 -3.3434 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0601 -5.8295 -4.6600 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6201 -4.5510 -4.4408 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2195 -3.4029 -4.9625 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9556 -3.2987 -5.8131 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8045 -2.8526 -7.2097 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3408 -1.5190 -7.5833 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9888 -1.0425 -7.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3730 0.3235 -7.7206 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7591 0.6582 -7.1991 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7935 0.7598 -5.6909 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2083 1.0608 -5.1793 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2169 1.1420 -3.6833 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4391 2.2134 -3.0895 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3139 2.2329 -1.8198 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7919 3.2683 -3.7671 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1125 4.2328 -3.0589 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8573 3.7453 -2.3050 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2155 3.5200 -3.3373 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0237 2.1584 -3.8337 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1959 1.1653 -2.8764 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5701 1.5987 -1.7259 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0251 -0.2728 -3.1276 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3007 -0.9279 -1.7320 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7508 -0.5615 -0.7857 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6100 -0.8482 0.6591 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3444 -0.0239 1.4244 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7559 -0.0450 1.0263 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5580 0.9792 1.9106 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9871 0.9838 1.4119 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7183 -0.2887 1.6205 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1102 -0.2776 1.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0825 -0.2358 -0.5061 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4839 -0.1822 -0.9644 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9035 0.7686 -1.7548 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1385 1.8710 -2.3047 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6874 3.2128 -1.9349 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7130 3.5026 -0.4553 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3043 4.8771 -0.2447 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3908 5.3083 1.1796 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0241 5.3538 1.8002 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1128 5.8199 3.2622 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9787 4.8412 4.0278 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4805 4.9448 -1.5131 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6395 4.7817 -0.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0895 3.6231 0.2148 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3633 5.7700 0.9387 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8653 5.0950 2.1624 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7704 5.7565 3.4993 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4144 4.7571 4.4242 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5319 5.0578 5.8648 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2610 3.8078 6.4648 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4531 3.9832 7.9107 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1451 2.8683 8.5956 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5036 1.5482 8.7109 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0091 0.8355 7.5612 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4823 -0.3116 7.0975 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6011 -1.0256 7.7036 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7644 -1.1936 6.7251 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3315 -1.9648 5.5160 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4631 -2.0902 4.5358 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6028 -2.8377 5.1659 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7876 -3.0240 4.2393 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3644 -3.8209 3.0479 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6082 -3.9640 2.1555 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4907 -11.0439 -0.6770 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2948 -11.0755 -2.0916 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5779 -9.8149 -1.9370 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6833 -10.0003 0.3838 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3511 -8.5599 -0.4604 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0344 -8.6705 -0.8422 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1274 -10.2980 -1.6291 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5350 -7.7332 -2.4612 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8506 -9.2905 -3.2682 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1243 -8.2634 -4.6675 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 -9.4841 -3.6661 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4608 -7.9201 -1.9876 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2235 -5.8109 -2.7316 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9731 -5.7432 -5.2639 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5926 -6.5575 -5.2045 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5352 -4.5629 -3.7859 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8414 -2.5175 -4.6807 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6182 -4.1700 -5.7912 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6458 -2.4811 -5.3216 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1911 -3.6213 -7.8001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8200 -2.9852 -7.7460 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3747 -1.4679 -8.7216 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1404 -0.7441 -7.3183 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7674 -1.7390 -7.3526 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8670 -0.8247 -6.0228 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4550 0.2107 -8.8080 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6901 1.1054 -7.3797 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3727 -0.2623 -7.4360 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2103 1.5236 -7.6996 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1496 1.5557 -5.3112 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5094 -0.2056 -5.2339 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5620 2.0420 -5.5858 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9270 0.3047 -5.5108 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8536 0.1584 -3.2492 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2892 1.2776 -3.3686 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8624 5.1080 -3.7055 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8184 4.6322 -2.2821 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1593 2.9420 -1.6982 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2328 3.5279 -2.8966 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1702 4.2042 -4.1819 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7424 -0.7134 -3.8248 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0068 -0.4873 -3.4206 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3371 -0.7725 -1.5655 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2009 -2.0558 -1.8979 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7017 -1.1803 -1.0959 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1411 0.4696 -0.9865 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6335 -0.7615 1.1467 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4043 -1.9545 0.7449 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3124 -0.2866 2.5287 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0800 1.0314 1.4244 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1596 -1.0640 1.2112 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0275 0.2787 0.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5286 0.5624 2.9191 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0578 1.9258 1.7424 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0121 1.2991 0.3262 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5327 1.7954 1.9417 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1686 -1.1680 1.2167 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8642 -0.4879 2.7086 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6976 -1.1470 1.3710 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6313 0.6687 1.3465 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6954 -1.2336 -0.8481 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4482 0.5862 -0.7986 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1377 -0.9854 -0.5976 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9739 0.7240 -2.0382 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0352 1.8201 -2.1814 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2760 1.8078 -3.4462 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7404 3.3135 -2.3096 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1330 4.0391 -2.4459 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6474 3.5940 -0.0901 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1884 2.7425 0.1504 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3559 4.8567 -0.6503 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7436 5.6508 -0.8177 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7696 6.3591 1.1783 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1155 4.7094 1.7805 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3807 6.0267 1.2253 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5912 4.3279 1.7655 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1017 5.8498 3.6743 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5290 6.8424 3.2546 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9184 3.8336 3.5786 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6027 4.7977 5.0692 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0283 5.1886 4.0972 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7110 6.0077 0.9956 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9631 6.6691 0.7215 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3289 4.0940 2.2893 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9443 4.7693 2.0281 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2479 6.7472 3.5402 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3113 5.9212 3.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4380 4.5607 3.9668 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7929 3.8123 4.2924 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2316 5.8989 6.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6120 5.1319 6.4348 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2767 3.8250 5.9155 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7705 2.9396 6.0693 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0439 4.9480 8.0601 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4722 4.2343 8.4033 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1758 2.7694 8.0947 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4379 3.2366 9.6404 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5863 1.6995 9.4028 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1545 0.9146 9.3900 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1017 1.2431 7.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9690 -0.7153 6.2119 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9732 -0.6886 8.6593 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2415 -2.0866 7.8702 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1408 -0.2177 6.3904 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5166 -1.7784 7.2926 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0082 -2.9982 5.8458 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4232 -1.5009 5.0408 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8174 -1.0269 4.3623 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1198 -2.5135 3.5633 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2192 -3.8372 5.4977 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9539 -2.3106 6.0784 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1274 -1.9924 3.9724 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5671 -3.5559 4.8173 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0711 -4.8411 3.3864 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5200 -3.4207 2.4848 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2683 -3.0896 2.2498 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1271 -4.8766 2.4821 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2872 -4.0227 1.0812 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 1 0 27 28 2 0 27 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 40 41 2 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 48 49 1 0 24 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 2 0 63 64 1 0 64 65 1 0 65 66 1 0 66 67 1 0 67 68 1 0 68 69 1 0 69 70 1 0 70 71 1 0 1 72 1 0 1 73 1 0 1 74 1 0 2 75 1 0 2 76 1 0 3 77 1 0 3 78 1 0 4 79 1 0 4 80 1 0 5 81 1 0 5 82 1 0 6 83 1 0 7 84 1 0 8 85 1 0 8 86 1 0 9 87 1 0 10 88 1 0 11 89 1 0 11 90 1 0 12 91 1 0 12 92 1 0 13 93 1 0 13 94 1 0 14 95 1 0 14 96 1 0 15 97 1 0 15 98 1 0 16 99 1 0 16100 1 0 17101 1 0 17102 1 0 18103 1 0 18104 1 0 19105 1 0 19106 1 0 23107 1 0 23108 1 0 24109 1 1 25110 1 0 25111 1 0 29112 1 0 29113 1 0 30114 1 0 30115 1 0 31116 1 0 31117 1 0 32118 1 0 32119 1 0 33120 1 0 33121 1 0 34122 1 0 34123 1 0 35124 1 0 35125 1 0 36126 1 0 36127 1 0 37128 1 0 37129 1 0 38130 1 0 38131 1 0 39132 1 0 39133 1 0 40134 1 0 41135 1 0 42136 1 0 42137 1 0 43138 1 0 43139 1 0 44140 1 0 44141 1 0 45142 1 0 45143 1 0 46144 1 0 46145 1 0 47146 1 0 47147 1 0 48148 1 0 48149 1 0 49150 1 0 49151 1 0 49152 1 0 53153 1 0 53154 1 0 54155 1 0 54156 1 0 55157 1 0 55158 1 0 56159 1 0 56160 1 0 57161 1 0 57162 1 0 58163 1 0 58164 1 0 59165 1 0 59166 1 0 60167 1 0 60168 1 0 61169 1 0 61170 1 0 62171 1 0 63172 1 0 64173 1 0 64174 1 0 65175 1 0 65176 1 0 66177 1 0 66178 1 0 67179 1 0 67180 1 0 68181 1 0 68182 1 0 69183 1 0 69184 1 0 70185 1 0 70186 1 0 71187 1 0 71188 1 0 71189 1 0 M END