HMDB0068938 RDKit 3D TG(i-22:0/a-15:0/a-21:0)[rac] 185184 0 0 0 0 0 0 0 0999 V2000 -1.2836 4.4861 -9.3875 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0380 4.1897 -8.6215 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3467 4.0742 -7.1062 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3540 2.9180 -7.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8925 3.6559 -6.4054 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8716 3.5054 -4.9429 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0668 2.5362 -4.3314 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2014 2.5924 -2.8073 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6985 1.6515 -2.0858 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4956 1.6337 -0.6077 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9046 1.2005 -0.1828 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9245 1.2074 1.3244 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2270 0.6897 1.9231 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0731 0.7147 3.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0073 2.0971 4.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5059 1.9312 5.4731 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2539 1.0233 6.3507 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4027 0.9496 7.6826 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0399 0.5447 7.2995 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9168 0.3162 8.4674 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2622 0.0777 7.8075 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8587 1.1740 7.5148 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8603 -1.0907 7.5015 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1434 -1.0844 6.7931 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9009 -0.6152 5.3802 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0668 0.0688 4.7632 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7538 0.9412 3.7136 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2751 0.7235 2.4776 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0564 -0.4344 2.0902 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9751 1.8405 1.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0315 3.1577 2.1938 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8613 4.3829 1.4372 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6643 4.7640 0.6888 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3740 4.9131 1.4339 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3820 5.5400 0.4311 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9477 5.8414 1.0991 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7820 6.6784 0.2581 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4179 6.3936 -1.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5818 5.5146 -1.1345 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5798 4.0706 -0.8319 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0245 3.5540 -1.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1087 2.0979 -0.7818 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3581 1.2343 -1.7481 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4830 -0.2388 -1.4077 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6848 -1.0095 -2.4351 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7304 -2.4965 -2.1969 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1047 -3.0780 -2.2437 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7521 -2.8491 -3.5959 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9192 -3.5017 -4.6879 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1169 -3.5445 -3.6063 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1698 -1.4650 4.5742 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9100 -1.2414 4.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3994 -0.1225 4.4669 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1099 -2.1467 3.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4470 -3.1708 4.1193 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4175 -4.1257 3.3348 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2961 -4.8856 2.2784 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4144 -5.7564 2.7107 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0085 -6.4461 1.5055 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5719 -5.5404 0.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1165 -6.3957 -0.6627 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7084 -5.5236 -1.7559 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2179 -6.4177 -2.8438 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8358 -5.6570 -3.9889 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3082 -6.6522 -5.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9284 -4.6363 -4.6005 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6844 -3.9587 -5.7291 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1025 5.3252 -10.0804 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0632 4.8294 -8.6658 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6621 3.6046 -9.9472 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3867 3.2348 -8.9982 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6831 5.0109 -8.7218 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7597 5.0299 -6.8072 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2654 3.1795 -6.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8770 1.9725 -6.7231 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7287 2.6723 -8.0907 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6777 4.4397 -6.6544 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3339 2.7310 -6.8961 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9219 3.1994 -4.6307 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7901 4.5344 -4.4614 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1402 2.7124 -4.5109 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1546 1.4936 -4.6220 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1353 3.6156 -2.4393 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2455 2.2477 -2.7058 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6472 0.6338 -2.5271 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7545 1.9938 -2.2818 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7417 2.5750 -0.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1723 0.8276 -0.2034 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1749 0.2069 -0.5404 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5617 2.0059 -0.5902 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1286 0.5021 1.6531 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6779 2.1762 1.7528 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3952 -0.3512 1.6310 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0629 1.3659 1.6581 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1483 0.1768 3.6650 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9146 0.1507 3.9197 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2685 2.7476 3.5508 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9639 2.6209 4.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4567 1.5655 5.3417 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4770 2.9598 5.8988 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2166 1.4681 6.6710 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4152 0.0171 5.9727 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8567 0.2029 8.3506 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4010 1.9478 8.1475 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0381 -0.3710 6.6667 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4669 1.3755 6.7306 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9928 1.2612 9.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6194 -0.5048 9.1108 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7394 -0.3146 7.3155 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6300 -2.0449 6.8969 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1624 0.2865 5.5498 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7753 -0.6907 4.3446 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6690 0.6105 5.5461 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9219 1.6624 1.1925 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6483 1.7541 0.6396 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0503 3.1917 2.6956 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3256 3.1419 3.0876 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1042 5.2614 2.1325 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7308 4.4337 0.6902 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8742 5.8077 0.2611 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4758 4.1386 -0.2215 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9396 3.9728 1.7815 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4388 5.6399 2.2629 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2772 4.9204 -0.4625 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8136 6.5139 0.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4556 4.9107 1.4315 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6937 6.4014 2.0332 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2585 7.7264 0.1932 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6630 7.0217 0.9666 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6225 6.0153 -1.7656 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7433 7.4088 -1.4517 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4839 5.9652 -0.5434 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0325 5.5972 -2.1971 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0108 3.5520 -1.6224 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2956 3.8079 0.1981 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2391 3.7462 -2.1023 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7148 4.1451 -0.3816 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2043 1.7891 -0.9028 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8925 1.7946 0.2666 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3068 1.4706 -1.8940 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8260 1.3157 -2.7879 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1748 -0.4064 -0.3773 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5418 -0.5154 -1.4993 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0766 -0.7501 -3.4343 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6298 -0.6745 -2.3809 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1557 -2.9576 -3.0506 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2058 -2.7930 -1.2838 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0064 -4.1784 -2.1272 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7863 -2.7124 -1.4728 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8492 -1.7777 -3.8553 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6181 -3.8124 -5.4867 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4151 -4.4181 -4.3215 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2055 -2.7848 -5.1324 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7168 -3.2161 -2.7368 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6416 -3.2883 -4.5563 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9691 -4.6287 -3.5058 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7208 -2.6010 2.4374 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2980 -1.5966 2.7232 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2454 -2.6099 4.8026 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1615 -3.6983 4.7945 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9225 -4.7880 4.0617 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2088 -3.5219 2.8527 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4772 -5.5466 1.7844 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5913 -4.1807 1.4651 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1729 -5.2630 3.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0071 -6.5863 3.3611 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8160 -7.1564 1.7999 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2441 -7.0965 0.9966 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9442 -4.7301 0.1159 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4882 -5.0482 0.9159 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3204 -7.0013 -1.1414 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8900 -7.0991 -0.2998 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5521 -4.9705 -1.3078 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9214 -4.8277 -2.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9866 -7.0863 -2.4293 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3880 -7.0601 -3.2017 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7522 -5.1185 -3.6342 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4107 -6.7468 -5.0464 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9411 -6.3778 -6.0397 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8744 -7.6556 -4.8167 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6495 -3.8491 -3.8740 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0072 -5.1233 -5.0216 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5575 -4.4822 -6.6882 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7557 -3.8781 -5.4482 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2400 -2.9358 -5.8432 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 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 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 2 0 21 23 1 0 23 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 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 48 50 1 0 25 51 1 0 51 52 1 0 52 53 2 0 52 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 64 66 1 0 66 67 1 0 1 68 1 0 1 69 1 0 1 70 1 0 2 71 1 0 2 72 1 0 3 73 1 0 4 74 1 0 4 75 1 0 4 76 1 0 5 77 1 0 5 78 1 0 6 79 1 0 6 80 1 0 7 81 1 0 7 82 1 0 8 83 1 0 8 84 1 0 9 85 1 0 9 86 1 0 10 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 20107 1 0 20108 1 0 24109 1 0 24110 1 0 25111 1 1 26112 1 0 26113 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 40135 1 0 41136 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 49151 1 0 49152 1 0 49153 1 0 50154 1 0 50155 1 0 50156 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 65178 1 0 65179 1 0 65180 1 0 66181 1 0 66182 1 0 67183 1 0 67184 1 0 67185 1 0 M END