HMDB0046370 RDKit 3D TG(22:0/20:0/20:4(5Z,8Z,11Z,14Z)) 189188 0 0 0 0 0 0 0 0999 V2000 2.9621 7.8094 1.3858 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8069 9.2508 1.7656 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4521 9.8181 1.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4210 9.0311 2.2192 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0026 9.5598 1.9477 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3090 9.4596 0.5292 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3196 8.7434 0.1046 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2599 7.9776 0.8389 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3774 6.5357 0.7203 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6420 5.7162 0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4758 6.0582 -0.7716 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2767 5.3364 -0.2136 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4433 4.5209 -0.9309 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2782 4.1574 -2.3015 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0040 2.8064 -2.7411 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2249 1.6946 -2.1128 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2486 1.5452 -0.6593 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8221 0.6186 -0.1158 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7937 -0.7567 -0.6789 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4812 -1.4628 -0.4605 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9934 -2.2106 -1.3506 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2066 -1.3659 0.7133 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4491 -2.0852 0.8324 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9859 -1.7509 2.2200 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3390 -2.3406 2.4498 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3689 -3.7419 2.5205 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6058 -4.3588 2.7560 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5809 -3.5250 2.8620 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8537 -5.7649 2.8879 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9391 -6.6562 1.7161 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9693 -6.3571 0.7153 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8502 -5.1321 -0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5865 -5.1544 -0.9625 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5124 -3.9050 -1.8066 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2385 -4.0198 -2.6552 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0508 -2.8277 -3.5530 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7929 -2.9662 -4.3936 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6556 -1.7436 -5.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4129 -1.8062 -6.1238 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2872 -0.5612 -6.9725 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0615 -0.5874 -7.8551 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2322 -0.6978 -7.0671 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3559 -0.6958 -8.0892 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6764 -0.8074 -7.4029 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8482 -2.0610 -6.5861 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2429 -2.0091 -5.9724 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5163 -3.2368 -5.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9192 -3.0895 -4.5658 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9954 -1.8269 -3.7229 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0721 -0.3047 2.2123 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2732 0.4254 3.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5408 -0.2450 3.8494 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2776 1.8907 3.1554 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2109 2.3958 4.0791 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1455 1.9933 3.6144 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2532 2.5066 4.4815 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1635 2.0662 5.9286 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3396 2.6575 6.7074 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6725 2.1635 6.1911 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7949 0.6500 6.3879 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1179 0.2113 5.8585 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4147 -1.2305 6.0656 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5117 -2.2301 5.4777 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3942 -2.2356 3.9730 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4539 -3.3378 3.5227 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3260 -3.4121 2.0368 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3690 -4.5553 1.6836 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2651 -4.6358 0.1986 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3424 -5.7362 -0.2687 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0713 -5.5750 0.2282 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8561 -6.7676 -0.3341 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1199 7.4201 0.7751 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8601 7.7427 0.7055 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2020 7.1550 2.2434 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6204 9.8852 1.3448 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9407 9.3060 2.8791 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4390 10.8523 1.9109 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2427 9.9386 0.4030 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3897 7.9609 1.9265 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5619 9.0719 3.3080 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6317 9.0300 2.6501 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9518 10.6385 2.2825 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6908 9.9897 -0.1787 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4774 8.8091 -1.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3108 8.3714 0.5237 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3046 8.1962 1.9475 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2422 6.0412 1.2997 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9284 4.6244 0.0977 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6958 5.5247 -1.7609 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2557 7.0537 -1.0442 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0366 5.5242 0.8150 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3183 4.0836 -0.3878 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2713 4.5087 -2.8693 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4306 4.8619 -2.8334 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0460 2.6677 -3.8851 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4192 0.7442 -2.7269 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2421 2.4673 -0.1245 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2209 0.9608 -0.4263 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8507 1.0497 -0.2561 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6952 0.5575 0.9934 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9957 -0.7908 -1.7707 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5762 -1.3741 -0.1427 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3102 -3.1567 0.6759 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1830 -1.7167 0.0903 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2531 -2.1081 2.9529 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0905 -2.0008 1.7013 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6854 -1.9567 3.4519 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8726 -5.8622 3.4249 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1491 -6.2119 3.6755 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8965 -6.6910 1.2626 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1343 -7.7048 2.1456 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0648 -7.2387 0.0059 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0014 -6.3223 1.1955 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6920 -5.1357 -0.8814 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9333 -4.1655 0.3774 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6469 -6.0076 -1.6724 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7051 -5.1873 -0.3173 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4193 -2.9871 -1.2104 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3707 -3.8828 -2.5052 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3491 -4.0924 -1.9739 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2670 -4.9605 -3.2362 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9491 -2.7475 -4.2062 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9763 -1.8797 -2.9932 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9193 -3.8665 -5.0591 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9194 -3.0990 -3.7606 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5536 -1.6537 -5.9155 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5625 -0.8523 -4.6023 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5109 -2.6904 -6.8037 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5115 -1.9496 -5.5206 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1556 -0.4355 -7.6507 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2409 0.3428 -6.3211 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0803 -1.4696 -8.5281 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0196 0.3021 -8.4952 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3696 0.1715 -6.3994 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2251 -1.6568 -6.5157 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2056 -1.5007 -8.8420 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3632 0.2639 -8.6520 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5190 -0.7164 -8.1309 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7609 0.0838 -6.7158 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8121 -2.9384 -7.2833 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0695 -2.1268 -5.8167 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9553 -1.9450 -6.8135 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2703 -1.1321 -5.2974 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8424 -3.2885 -4.2586 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4487 -4.1655 -5.7103 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1987 -3.9616 -3.9243 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6699 -3.0410 -5.3614 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7102 -1.9777 -2.8945 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3138 -0.9697 -4.3825 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0148 -1.6103 -3.2621 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2987 2.2037 3.4787 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0637 2.3191 2.1263 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2628 3.5157 4.0824 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4156 2.0701 5.1368 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2610 0.9246 3.3987 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2879 2.5049 2.6132 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3022 3.6069 4.4069 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2010 2.1192 4.0661 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0872 0.9787 6.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2502 2.5157 6.3641 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2890 3.7525 6.5559 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2146 2.4287 7.7644 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4729 2.6056 6.8295 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8824 2.4690 5.1557 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9354 0.1351 5.9535 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7843 0.4566 7.4820 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2096 0.4296 4.7723 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8986 0.8448 6.3459 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4805 -1.4245 5.7161 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4719 -1.3852 7.1792 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9236 -3.2545 5.7354 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5084 -2.1270 5.9635 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0891 -1.2619 3.5788 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4043 -2.4663 3.5707 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4615 -3.1263 3.9459 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8307 -4.3242 3.9091 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9280 -2.4556 1.6527 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3088 -3.5602 1.5572 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4098 -4.3421 2.1935 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7579 -5.4939 2.1219 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2871 -4.9222 -0.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0403 -3.6763 -0.2955 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7030 -6.7337 -0.0128 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2901 -5.6641 -1.3880 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1585 -5.6432 1.3244 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5647 -4.6748 -0.1848 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9235 -6.5797 -0.2053 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5004 -7.7275 0.0960 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6681 -6.7517 -1.4427 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 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 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 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 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 1 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 13 92 1 0 14 93 1 0 14 94 1 0 15 95 1 0 16 96 1 0 17 97 1 0 17 98 1 0 18 99 1 0 18100 1 0 19101 1 0 19102 1 0 23103 1 0 23104 1 0 24105 1 1 25106 1 0 25107 1 0 29108 1 0 29109 1 0 30110 1 0 30111 1 0 31112 1 0 31113 1 0 32114 1 0 32115 1 0 33116 1 0 33117 1 0 34118 1 0 34119 1 0 35120 1 0 35121 1 0 36122 1 0 36123 1 0 37124 1 0 37125 1 0 38126 1 0 38127 1 0 39128 1 0 39129 1 0 40130 1 0 40131 1 0 41132 1 0 41133 1 0 42134 1 0 42135 1 0 43136 1 0 43137 1 0 44138 1 0 44139 1 0 45140 1 0 45141 1 0 46142 1 0 46143 1 0 47144 1 0 47145 1 0 48146 1 0 48147 1 0 49148 1 0 49149 1 0 49150 1 0 53151 1 0 53152 1 0 54153 1 0 54154 1 0 55155 1 0 55156 1 0 56157 1 0 56158 1 0 57159 1 0 57160 1 0 58161 1 0 58162 1 0 59163 1 0 59164 1 0 60165 1 0 60166 1 0 61167 1 0 61168 1 0 62169 1 0 62170 1 0 63171 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