HMDB0121640 RDKit 3D CL(8:0/15:0/15:0/a-15:0) 201200 0 0 0 0 0 0 0 0999 V2000 4.7470 5.7297 0.4965 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7268 5.2692 -0.5537 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4350 4.2580 -1.4112 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5375 3.7080 -2.5139 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2971 2.7056 -3.3379 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3714 2.1779 -4.4419 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2429 1.1675 -5.2359 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4327 0.6147 -6.3417 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0593 -0.3523 -7.2533 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3987 -1.7088 -6.8256 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2020 -1.7918 -5.5693 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6983 -3.2131 -5.2861 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4335 -3.2550 -3.9469 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5074 -3.0109 -2.8057 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1572 -2.9835 -1.4607 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3865 -2.7816 -1.4041 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4153 -3.1754 -0.3149 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9449 -3.1261 0.9604 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9461 -3.5512 2.0228 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8585 -5.0770 2.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1689 -5.6231 1.0304 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1016 -7.3008 1.0960 P 0 0 0 0 0 5 0 0 0 0 0 0 4.1209 -7.8097 -0.3409 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5165 -7.8205 1.8985 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7274 -7.9074 1.8257 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6146 -7.8695 0.9985 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3921 -8.4449 1.6854 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1170 -7.7255 2.8355 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8286 -8.3056 0.7679 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0559 -6.9757 0.4617 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3624 -6.6999 -0.5391 P 0 0 0 0 0 5 0 0 0 0 0 0 -3.6755 -6.8337 0.2173 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3642 -7.8442 -1.7762 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1910 -5.1176 -1.1606 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8982 -4.2346 -0.1386 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6989 -2.8072 -0.5884 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5577 -2.8134 -1.5842 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9883 -3.5873 -2.6981 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1881 -3.8344 -3.7839 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9721 -3.3412 -3.7629 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6272 -4.6569 -4.9838 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4838 -4.7857 -5.9562 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1694 -5.5421 -7.1782 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8072 -5.0833 -8.1472 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2264 -4.8830 -7.9349 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1215 -5.9865 -7.5574 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9379 -6.7342 -6.3126 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8332 -2.2552 -1.2233 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3734 -1.0837 -0.6948 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8035 -0.6105 0.3174 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5413 -0.3813 -1.2367 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2995 1.0041 -1.7215 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7848 1.9642 -0.6683 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5982 3.3074 -1.3098 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0726 4.3667 -0.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7423 3.9501 0.1518 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1039 4.9922 1.0682 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2327 4.3730 1.4814 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0596 5.2579 2.3468 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4208 5.6228 3.6828 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3073 6.5316 4.4543 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7964 6.9842 5.7694 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5313 5.9924 6.8270 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5191 4.9682 6.5754 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7484 -2.9069 2.0224 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1898 -2.0578 2.9508 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8687 -1.7967 3.9699 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8423 -1.5507 2.6424 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2485 -0.6193 3.6529 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1460 -0.3003 3.1564 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9336 0.6223 4.0316 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3136 0.7577 3.4146 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1598 1.6597 4.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5688 1.7496 3.7232 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4883 2.6104 4.5209 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1244 4.0566 4.6185 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1044 4.6283 3.2299 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8147 6.1058 3.1684 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4888 6.4863 3.7563 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9180 6.9539 3.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2243 6.7449 2.9943 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2439 6.0491 1.4352 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4295 4.8753 0.6619 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3010 6.5812 0.0332 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9071 4.7666 0.0284 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3524 6.1171 -1.1389 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3115 4.7493 -1.8604 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7179 3.3892 -0.7674 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6207 3.2674 -2.0992 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2395 4.5317 -3.1966 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1226 3.2470 -3.8793 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7046 1.8634 -2.7424 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1118 3.0477 -5.0674 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4992 1.6771 -3.9926 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0089 1.8605 -5.7466 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7860 0.5422 -4.5629 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0503 1.5181 -6.9277 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4490 0.2135 -5.9158 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3437 -0.4632 -8.1554 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9521 0.1725 -7.7467 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9850 -2.2601 -7.6430 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4802 -2.3839 -6.7413 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0427 -1.1068 -5.5831 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5386 -1.5256 -4.6828 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4223 -3.5181 -6.0625 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8337 -3.8803 -5.3139 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2432 -2.4757 -4.0329 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9618 -4.2084 -3.8759 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7543 -3.8365 -2.8226 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9356 -2.0699 -2.9596 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2066 -2.0528 1.1801 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8734 -3.6962 1.0973 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4698 -3.2850 2.9997 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3707 -5.3041 3.0539 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9172 -5.4281 2.1328 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2775 -7.6413 1.3063 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8624 -8.4303 0.0737 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4046 -6.8127 0.6741 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5657 -9.5208 1.8411 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9913 -7.3278 3.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7060 -8.8084 1.2192 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5690 -8.8690 -0.1564 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2916 -7.8854 -2.1393 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6186 -4.3074 0.7056 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9096 -4.5560 0.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3851 -2.1775 0.2896 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3764 -3.2167 -1.1421 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3672 -1.7512 -1.8331 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9268 -5.6811 -4.5865 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4963 -4.1981 -5.4019 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9465 -3.7685 -6.1867 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3262 -5.3363 -5.4132 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0416 -6.6199 -6.8566 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1683 -5.6327 -7.7584 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6803 -5.6861 -9.1091 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4012 -4.0607 -8.5281 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5103 -3.9206 -7.4011 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6300 -4.5827 -8.9991 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1743 -5.5465 -7.5208 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2351 -6.7449 -8.4017 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8262 -7.4468 -6.2319 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1179 -6.0540 -5.4305 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0746 -7.3826 -6.2049 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9511 -1.0276 -2.0651 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3845 -0.3406 -0.4947 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5854 1.0257 -2.5855 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2716 1.4192 -2.0897 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6372 2.0930 0.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9048 1.5984 -0.1484 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9228 3.1439 -2.1866 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5625 3.6405 -1.7663 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8441 4.5254 0.4055 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9607 5.3387 -0.9598 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8820 3.0160 0.7530 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0725 3.6983 -0.6781 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9310 5.9080 0.5069 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7569 5.0741 1.9476 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0149 3.4360 2.0678 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7378 4.0271 0.5766 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3330 6.1981 1.7894 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9974 4.7354 2.5798 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3612 4.6490 4.2292 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5414 6.0961 3.4786 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6040 7.4402 3.8643 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3052 6.0179 4.6563 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2129 7.4827 5.5414 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3825 7.8633 6.1650 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1966 6.5726 7.7400 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4674 5.4722 7.1723 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1490 4.7978 7.5176 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2491 5.2397 5.7941 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1238 3.9369 6.3825 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9523 -0.9526 1.6903 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1332 -2.3620 2.3691 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8936 0.3024 3.6880 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2402 -1.1181 4.6478 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6888 -1.2775 3.1175 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0224 0.0889 2.1174 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4294 1.5933 4.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9818 0.1761 5.0431 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2509 1.1121 2.3713 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7805 -0.2544 3.4348 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2257 1.2038 5.2680 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7285 2.6602 4.2627 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5480 2.1315 2.6687 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0135 0.7207 3.6214 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5024 2.5543 4.0158 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7009 2.1651 5.5368 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1779 4.2149 5.1658 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9190 4.6025 5.1779 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0368 4.3538 2.7173 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2414 4.1200 2.7107 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7680 6.3659 2.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9901 5.6179 4.2481 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8299 6.9540 2.9944 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6016 7.2649 4.5593 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6211 8.0093 3.5703 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0505 6.8194 4.8256 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7000 7.6988 2.6822 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0404 6.1791 2.0637 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9309 6.2645 3.6792 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 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 2 0 15 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 22 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 27 29 1 0 29 30 1 0 30 31 1 0 31 32 2 0 31 33 1 0 31 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 39 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 36 48 1 0 48 49 1 0 49 50 2 0 49 51 1 0 51 52 1 0 52 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 19 65 1 0 65 66 1 0 66 67 2 0 66 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 75 76 1 0 76 77 1 0 77 78 1 0 78 79 1 0 78 80 1 0 80 81 1 0 1 82 1 0 1 83 1 0 1 84 1 0 2 85 1 0 2 86 1 0 3 87 1 0 3 88 1 0 4 89 1 0 4 90 1 0 5 91 1 0 5 92 1 0 6 93 1 0 6 94 1 0 7 95 1 0 7 96 1 0 8 97 1 0 8 98 1 0 9 99 1 0 9100 1 0 10101 1 0 10102 1 0 11103 1 0 11104 1 0 12105 1 0 12106 1 0 13107 1 0 13108 1 0 14109 1 0 14110 1 0 18111 1 0 18112 1 0 19113 1 1 20114 1 0 20115 1 0 24116 1 0 26117 1 0 26118 1 0 27119 1 1 28120 1 0 29121 1 0 29122 1 0 33123 1 0 35124 1 0 35125 1 0 36126 1 1 37127 1 0 37128 1 0 41129 1 0 41130 1 0 42131 1 0 42132 1 0 43133 1 0 43134 1 0 44135 1 0 44136 1 0 45137 1 0 45138 1 0 46139 1 0 46140 1 0 47141 1 0 47142 1 0 47143 1 0 51144 1 0 51145 1 0 52146 1 0 52147 1 0 53148 1 0 53149 1 0 54150 1 0 54151 1 0 55152 1 0 55153 1 0 56154 1 0 56155 1 0 57156 1 0 57157 1 0 58158 1 0 58159 1 0 59160 1 0 59161 1 0 60162 1 0 60163 1 0 61164 1 0 61165 1 0 62166 1 0 62167 1 0 63168 1 0 63169 1 0 64170 1 0 64171 1 0 64172 1 0 68173 1 0 68174 1 0 69175 1 0 69176 1 0 70177 1 0 70178 1 0 71179 1 0 71180 1 0 72181 1 0 72182 1 0 73183 1 0 73184 1 0 74185 1 0 74186 1 0 75187 1 0 75188 1 0 76189 1 0 76190 1 0 77191 1 0 77192 1 0 78193 1 0 79194 1 0 79195 1 0 79196 1 0 80197 1 0 80198 1 0 81199 1 0 81200 1 0 81201 1 0 M END