HMDB0052022 RDKit 3D TG(24:1(15Z)/24:0/18:3(9Z,12Z,15Z)) 201200 0 0 0 0 0 0 0 0999 V2000 2.3514 7.6919 7.5545 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2746 6.7658 6.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8691 6.7124 5.8943 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4419 7.1082 4.7384 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1285 7.6826 3.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5160 7.9864 3.5708 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3421 7.3995 2.7488 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9744 6.3674 1.7568 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3270 6.9091 0.4156 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1598 6.3925 -0.4314 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8981 5.1620 -0.1806 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5499 4.0871 -1.2214 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3474 2.8265 -0.9700 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9983 1.7385 -1.9487 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8619 0.5199 -1.6867 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5568 -0.6034 -2.6094 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1499 -1.1600 -2.5065 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8854 -1.7525 -1.1986 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7287 -1.6832 -0.2639 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6959 -2.4310 -0.9094 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5251 -2.9890 0.3735 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3056 -3.7483 0.6748 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7590 -4.5625 2.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9169 -5.2354 1.6005 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6787 -6.1012 2.2947 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3773 -6.4196 3.4583 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9168 -6.6834 1.6471 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1470 -6.0799 0.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1042 -6.3750 -0.7303 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3415 -5.6248 -2.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2338 -5.9773 -3.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5351 -5.1714 -4.2674 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6797 -5.3677 -5.4227 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2614 -5.1528 -5.5226 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7036 -3.8101 -5.3837 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8358 -3.0809 -4.0929 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1131 -1.7295 -4.1932 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1798 -0.9972 -2.9064 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4727 -1.7983 -1.7622 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8767 -2.0703 -2.0723 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8798 -1.7256 -1.3453 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9251 -1.0035 -0.0681 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5973 -1.9094 0.9739 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8496 -1.2550 2.2808 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6751 -0.6750 2.9945 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1884 -0.1060 4.3055 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1575 0.5635 5.1458 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5820 1.7561 4.4098 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5387 2.4602 5.2448 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9983 -4.8551 -0.1235 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3100 -5.2159 -0.3667 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2091 -4.4934 0.1130 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7543 -6.3981 -1.1363 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2087 -6.6030 -1.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0993 -5.6617 -1.8769 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5085 -6.0580 -1.5131 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6481 -5.4739 -2.1807 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8097 -4.0025 -2.3385 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1762 -3.6469 -2.8515 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4680 -2.2698 -3.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0910 -1.1944 -2.2818 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5849 0.1801 -2.6752 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8832 1.2013 -1.7514 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4521 1.2899 -2.1227 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6521 2.1805 -1.1888 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2422 2.2669 -1.7042 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3058 2.9325 -0.7623 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9344 3.0826 -1.4147 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1535 3.5650 -0.5268 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4931 2.5524 0.5566 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6278 3.0058 1.4426 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9466 1.8766 2.4081 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0949 2.3005 3.2987 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4602 1.1965 4.2699 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5993 1.6587 5.1215 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5942 7.2765 8.2785 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3268 7.5937 8.0667 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0466 8.7104 7.3196 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5480 5.7451 6.8060 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0299 7.0571 5.6378 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1227 6.2911 6.6461 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6944 6.9627 4.6375 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7091 7.1861 2.6831 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6015 8.7296 3.4736 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9773 8.7645 4.2203 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4118 7.6748 2.7730 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5801 5.4671 2.0398 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9176 6.1158 1.6835 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8161 7.8427 0.1379 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3176 6.9010 -1.3822 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7856 4.6756 0.7814 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9925 5.3788 -0.3953 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7765 4.5345 -2.2004 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4806 3.8247 -1.1892 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3164 2.5062 0.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4158 3.1112 -1.1901 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2423 2.0760 -2.9737 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9232 1.4652 -1.9338 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9196 0.2319 -0.6429 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9100 0.8609 -1.9568 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2485 -1.4426 -2.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7849 -0.3122 -3.6628 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0739 -1.9368 -3.2829 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4284 -0.3683 -2.8105 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4723 -3.5324 0.6301 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5856 -2.0818 1.0702 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4816 -3.1657 1.0413 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0216 -3.7862 2.7353 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9388 -5.2221 2.2276 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8462 -7.7858 1.5831 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7564 -6.4385 2.3034 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1514 -6.4840 -0.0465 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3407 -4.9945 0.4302 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1147 -6.3181 -0.3356 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2950 -7.4773 -1.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3425 -5.8698 -2.4114 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3113 -4.5343 -1.8302 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3492 -7.0560 -3.2357 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2963 -5.7053 -2.5412 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7668 -4.1438 -3.9401 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5792 -5.5593 -4.5723 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8788 -6.4222 -5.8722 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1653 -4.7458 -6.2789 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9375 -5.5289 -6.5692 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6568 -5.7983 -4.7866 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4120 -3.8753 -5.6348 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1024 -3.1415 -6.2224 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8886 -2.8111 -3.9044 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3422 -3.6436 -3.3021 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6971 -1.1337 -4.9421 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8952 -1.8341 -4.6093 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1658 -0.7331 -2.5413 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4133 -0.0506 -2.9345 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4157 -1.1429 -0.8749 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1018 -2.7032 -1.5662 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0655 -2.6224 -3.0209 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8714 -2.0203 -1.7523 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9660 -0.6763 0.3318 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5725 -0.1424 -0.1444 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6037 -2.1583 0.5418 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0937 -2.8788 1.0808 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3285 -1.9743 3.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6627 -0.5043 2.1142 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9760 -1.5024 3.2523 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1066 0.0455 2.4087 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0916 0.5255 4.1763 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5604 -0.9889 4.9064 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5653 0.9713 6.0942 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3477 -0.1374 5.4719 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4451 2.4851 4.3194 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2040 1.5447 3.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4101 1.9027 5.3242 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9135 2.6700 6.2784 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3031 3.4512 4.8045 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4527 -6.1794 -2.2067 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1887 -7.3125 -0.8728 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4035 -7.6238 -1.5952 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5663 -6.6148 -0.0676 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9724 -4.6059 -1.5538 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9730 -5.7375 -2.9627 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6237 -6.0674 -0.3833 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5289 -7.1863 -1.7305 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6070 -5.8714 -1.6923 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7373 -5.9740 -3.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0782 -3.6532 -3.0876 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6920 -3.5322 -1.3387 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4162 -4.3122 -3.7340 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9711 -3.9688 -2.0985 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1176 -2.0318 -4.2882 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5983 -2.1876 -3.3530 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6092 -1.4221 -1.3114 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0170 -1.1719 -2.1951 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2826 0.3924 -3.7145 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6602 0.3124 -2.5804 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0359 0.8389 -0.7207 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3691 2.1663 -1.9352 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4351 1.8325 -3.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9208 0.3568 -2.3385 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7617 1.8821 -0.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1283 3.2001 -1.2850 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8702 1.2890 -2.0841 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3147 2.8908 -2.6487 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1792 2.4148 0.1993 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7204 3.9418 -0.5271 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0718 3.8649 -2.2183 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6683 2.1615 -1.9799 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0943 3.7911 -1.0594 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2083 4.5014 -0.0351 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7462 1.5732 0.1422 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4138 2.5262 1.2245 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5227 3.3357 0.9283 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2508 3.8893 2.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3048 0.9789 1.8548 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1058 1.6173 3.0501 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9586 2.5929 2.6635 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7170 3.1568 3.9199 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5866 1.0298 4.9291 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7662 0.2713 3.7379 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3304 0.8217 5.2692 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2975 1.9646 6.1454 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1819 2.4915 4.6905 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 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 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 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 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 22 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 71 72 1 0 72 73 1 0 73 74 1 0 74 75 1 0 1 76 1 0 1 77 1 0 1 78 1 0 2 79 1 0 2 80 1 0 3 81 1 0 4 82 1 0 5 83 1 0 5 84 1 0 6 85 1 0 7 86 1 0 8 87 1 0 8 88 1 0 9 89 1 0 10 90 1 0 11 91 1 0 11 92 1 0 12 93 1 0 12 94 1 0 13 95 1 0 13 96 1 0 14 97 1 0 14 98 1 0 15 99 1 0 15100 1 0 16101 1 0 16102 1 0 17103 1 0 17104 1 0 21105 1 0 21106 1 0 22107 1 1 23108 1 0 23109 1 0 27110 1 0 27111 1 0 28112 1 0 28113 1 0 29114 1 0 29115 1 0 30116 1 0 30117 1 0 31118 1 0 31119 1 0 32120 1 0 32121 1 0 33122 1 0 33123 1 0 34124 1 0 34125 1 0 35126 1 0 35127 1 0 36128 1 0 36129 1 0 37130 1 0 37131 1 0 38132 1 0 38133 1 0 39134 1 0 39135 1 0 40136 1 0 41137 1 0 42138 1 0 42139 1 0 43140 1 0 43141 1 0 44142 1 0 44143 1 0 45144 1 0 45145 1 0 46146 1 0 46147 1 0 47148 1 0 47149 1 0 48150 1 0 48151 1 0 49152 1 0 49153 1 0 49154 1 0 53155 1 0 53156 1 0 54157 1 0 54158 1 0 55159 1 0 55160 1 0 56161 1 0 56162 1 0 57163 1 0 57164 1 0 58165 1 0 58166 1 0 59167 1 0 59168 1 0 60169 1 0 60170 1 0 61171 1 0 61172 1 0 62173 1 0 62174 1 0 63175 1 0 63176 1 0 64177 1 0 64178 1 0 65179 1 0 65180 1 0 66181 1 0 66182 1 0 67183 1 0 67184 1 0 68185 1 0 68186 1 0 69187 1 0 69188 1 0 70189 1 0 70190 1 0 71191 1 0 71192 1 0 72193 1 0 72194 1 0 73195 1 0 73196 1 0 74197 1 0 74198 1 0 75199 1 0 75200 1 0 75201 1 0 M END