HMDB0051752 RDKit 3D TG(22:1(13Z)/22:2(13Z,16Z)/20:2n6) 193192 0 0 0 0 0 0 0 0999 V2000 4.7572 -3.3169 -3.1655 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1635 -3.2615 -2.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1022 -3.2757 -1.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5383 -3.2198 -0.5286 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4813 -3.2483 1.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8491 -3.2346 1.5208 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3518 -4.1917 2.2728 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5526 -5.3787 2.6588 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4456 -5.4300 4.1431 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2961 -5.3488 4.7469 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0203 -5.1983 4.0513 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3478 -3.8865 4.4956 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0787 -3.7107 3.6981 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3538 -2.4407 4.1285 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9085 -2.5480 5.5719 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8963 -3.6868 5.7192 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6608 -3.3977 4.9248 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3153 -4.5649 5.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5845 -4.1728 4.2602 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5503 -5.2980 4.2995 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0748 -6.5312 3.6084 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8640 -6.3177 2.1282 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5550 -7.3013 1.4586 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0011 -5.1197 1.5043 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8712 -4.7632 0.1888 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6268 -3.8694 0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6636 -2.7465 0.8737 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3658 -1.7981 0.7634 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2170 -2.0359 -0.1087 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4375 -0.6197 1.6089 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4369 0.3948 1.1752 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8528 -0.0445 1.0658 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7884 1.0489 0.6660 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5105 1.7324 -0.6299 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5437 0.7607 -1.7876 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3507 1.4235 -3.0951 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1596 2.1953 -3.4116 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8588 1.5003 -3.5355 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3153 0.7533 -2.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8048 1.0872 -1.8242 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6762 2.2505 -2.1817 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7423 3.0915 -0.9722 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8524 3.3579 -0.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1555 2.8497 -0.7927 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7085 2.0058 0.3761 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0530 1.4360 0.0611 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5510 0.6093 1.2436 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6781 1.4155 2.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9860 -3.9903 -0.4488 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6599 -3.6984 -1.7900 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4556 -4.5922 -2.8078 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5794 -5.8188 -2.5697 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0871 -4.2341 -4.1968 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0264 -2.7404 -4.4399 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3996 -2.1636 -4.2345 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3297 -0.6701 -4.3925 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8388 -0.2493 -5.7378 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7740 1.2575 -5.8003 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1267 1.8586 -5.6295 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9782 3.3800 -5.6895 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2890 4.0721 -5.5715 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0623 5.5582 -5.6474 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2083 6.0954 -4.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9914 5.8122 -3.2642 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4279 6.7570 -2.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 8.2017 -2.6354 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5031 8.7775 -1.4332 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2041 8.1253 -1.0982 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6312 8.8561 0.1083 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3364 8.2757 0.5941 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5042 6.8464 1.0694 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1575 6.3533 1.5699 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2003 4.9522 2.0874 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 -4.3036 -3.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1739 -2.4907 -2.7153 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8405 -3.1296 -4.2478 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5768 -2.2460 -2.8638 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8197 -4.0096 -3.0176 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5825 -2.3507 -0.7400 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5723 -4.1740 -0.6738 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0636 -4.1046 -0.9259 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9948 -2.3193 -0.9250 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8791 -2.3694 1.3658 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8827 -4.1307 1.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5426 -2.3909 1.2948 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4070 -4.1160 2.6347 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6545 -5.5551 2.1042 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2091 -6.2952 2.3676 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3942 -5.5408 4.7190 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2546 -5.3980 5.8464 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3282 -5.9797 4.5340 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9756 -5.3684 2.9914 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0803 -3.0853 4.2576 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1834 -3.9207 5.5765 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4492 -4.5990 3.7129 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3840 -3.5287 2.6431 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5437 -2.2652 3.4172 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0995 -1.6186 4.0749 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7196 -2.7374 6.2609 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3978 -1.6225 5.8252 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3464 -4.6700 5.4974 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6052 -3.6896 6.7883 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8277 -3.1417 3.8687 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1026 -2.5227 5.3477 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1378 -5.4830 4.6286 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6189 -4.7549 6.0709 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0449 -3.2658 4.7640 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3196 -3.8072 3.2554 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5161 -4.9511 3.8223 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8638 -5.5852 5.3223 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1482 -6.9494 4.0609 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8441 -7.3173 3.6966 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6335 -5.6286 -0.4923 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2841 -4.4658 0.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6864 -3.4622 -1.0206 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7252 -0.8838 2.6776 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5549 -0.1163 1.7496 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4437 1.2386 1.9585 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1272 0.9615 0.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1824 -0.4177 2.0802 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0499 -0.8907 0.3806 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8689 0.6904 0.6781 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7326 1.8467 1.4632 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2689 2.5557 -0.8093 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4885 2.2123 -0.5517 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6377 0.3853 -1.7732 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9566 -0.1144 -1.5512 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2984 2.0456 -3.3008 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5053 0.5840 -3.8755 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3418 2.7161 -4.4244 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0565 3.1168 -2.7385 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0595 0.6816 -4.3474 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1015 2.1159 -4.0854 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8143 -0.1511 -2.0227 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1414 0.4491 -0.9790 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1929 2.8958 -2.9548 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6091 1.8245 -2.5386 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8137 3.4998 -0.5960 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8686 4.0021 0.5614 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9168 3.6817 -0.8912 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2087 2.2159 -1.6539 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7938 2.6186 1.2980 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0254 1.1776 0.6281 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0484 0.7713 -0.8150 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8203 2.2064 -0.1196 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7511 -0.1537 1.4209 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5032 0.1317 0.9803 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6708 2.5202 2.3252 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9218 1.1221 3.2663 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6679 1.1713 2.9631 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9718 -4.4850 -0.3967 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1212 -3.0077 0.0695 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6833 -4.7819 -4.9240 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0233 -4.5866 -4.3486 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6820 -2.5545 -5.4998 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2728 -2.3298 -3.7725 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8305 -2.3609 -3.2453 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1191 -2.6136 -4.9627 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5730 -0.2796 -3.6508 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2782 -0.1815 -4.0926 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8171 -0.6856 -5.9121 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5565 -0.6488 -6.5046 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1664 1.5598 -4.9083 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2604 1.6118 -6.7229 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8566 1.5509 -6.4059 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6186 1.6600 -4.6603 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2935 3.6492 -4.8555 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5014 3.6333 -6.6491 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8542 3.7968 -4.6620 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9409 3.7593 -6.4269 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6750 5.8777 -6.6305 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0752 6.0389 -5.4946 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2060 5.5898 -4.4654 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0126 7.1297 -4.7157 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2281 4.7611 -2.9986 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9948 6.3886 -1.5641 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6636 8.4620 -3.5511 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1864 8.7469 -2.7046 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4111 9.8847 -1.5577 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2174 8.6278 -0.5680 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4919 8.1900 -1.9451 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3842 7.0847 -0.8014 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4930 9.9221 -0.1419 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4037 8.7406 0.9102 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9533 8.9085 1.4208 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5888 8.3445 -0.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2566 6.8997 1.8961 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8171 6.2062 0.2435 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1799 7.0053 2.4063 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5536 6.4034 0.7086 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3928 4.2676 1.4522 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2362 4.8735 3.1223 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2232 4.5341 2.1873 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 1 0 21 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 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 2 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 25 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 2 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 1 74 1 0 1 75 1 0 1 76 1 0 2 77 1 0 2 78 1 0 3 79 1 0 3 80 1 0 4 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 18105 1 0 18106 1 0 19107 1 0 19108 1 0 20109 1 0 20110 1 0 21111 1 0 21112 1 0 25113 1 6 26114 1 0 26115 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 40135 1 0 41136 1 0 41137 1 0 42138 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 48150 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 62172 1 0 63173 1 0 63174 1 0 64175 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 72189 1 0 72190 1 0 73191 1 0 73192 1 0 73193 1 0 M END