HMDB0069432 RDKit 3D TG(i-24:0/i-18:0/i-21:0) 200199 0 0 0 0 0 0 0 0999 V2000 0.4350 -3.4645 6.1971 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9791 -3.3118 5.6189 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2632 -4.6147 4.9012 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9132 -3.0830 6.7612 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3570 -2.9110 6.3304 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4807 -1.7155 5.4119 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9166 -1.5251 4.9966 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4562 -2.7291 4.2748 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6521 -3.0227 3.0372 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6843 -1.8905 2.0397 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8527 -2.2412 0.8175 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4007 -2.4451 1.2119 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6706 -2.8050 -0.0779 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1999 -3.0170 0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4739 -1.7540 0.6380 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9399 -1.9482 0.8503 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6495 -0.6860 1.3271 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4844 0.4227 0.2773 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1987 1.6439 0.6984 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1723 2.8171 -0.1916 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9194 3.5218 -0.4831 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7745 2.7959 -1.0787 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0225 2.0839 -2.3571 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2657 1.3856 -2.7293 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2905 1.4475 -2.0121 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3204 0.6539 -3.8950 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5175 -0.0305 -4.2761 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2667 -0.7210 -5.6322 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9422 0.4199 -6.5822 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0759 1.2761 -6.7048 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0344 2.4322 -7.4385 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9127 2.7078 -8.0021 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1880 3.3561 -7.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6614 4.6415 -8.2346 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7670 5.6341 -8.4884 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3443 6.9508 -8.9919 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7800 8.0202 -8.1827 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7255 7.8125 -7.1733 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1494 7.1612 -5.8854 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1217 8.0836 -5.1354 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6425 7.4728 -3.8779 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5723 7.0637 -2.8967 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2984 6.5022 -1.6654 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2813 6.0334 -0.6837 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9047 5.5046 0.5869 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7370 6.6096 1.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8815 7.7497 1.6442 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3264 8.9976 2.2085 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0051 9.2665 3.4546 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3438 8.8355 3.8267 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6373 7.3892 3.9164 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4396 9.4894 2.9691 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1960 -1.6227 -5.5219 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3704 -2.9942 -5.7619 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5198 -3.3802 -6.0670 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7247 -3.9596 -5.6694 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9513 -4.5021 -4.2638 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1113 -5.4789 -4.2991 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4335 -6.0769 -2.9605 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5975 -7.0120 -3.1611 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0654 -7.7133 -1.9383 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5301 -6.7970 -0.8245 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9791 -7.6637 0.3121 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4708 -6.9061 1.5163 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3680 -6.0586 2.0509 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7532 -5.2581 3.2696 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1971 -6.1755 4.4046 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5596 -5.3885 5.6186 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0357 -6.1657 6.7861 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1142 -7.1846 7.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8061 -6.6134 7.8292 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8992 -8.4078 6.5239 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3051 -3.9292 7.1918 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9146 -2.4576 6.2676 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0188 -4.1440 5.5433 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9467 -2.4333 4.9659 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8986 -5.4233 5.5687 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6373 -4.6668 3.9893 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3304 -4.7674 4.6650 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8163 -3.8905 7.5100 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6120 -2.1357 7.2601 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7285 -3.8382 5.8303 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9708 -2.7356 7.2352 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8273 -1.8098 4.5419 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1500 -0.7843 5.9448 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0259 -0.6369 4.3471 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5064 -1.3965 5.9503 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5221 -3.5753 4.9596 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5131 -2.5168 3.9623 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0626 -3.9446 2.5246 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6138 -3.2394 3.3489 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7198 -1.6292 1.7564 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2320 -0.9914 2.5306 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9629 -1.5322 -0.0043 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2325 -3.2310 0.4668 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2707 -3.3126 1.8777 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9587 -1.5073 1.6035 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0977 -3.7245 -0.5341 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8077 -1.9303 -0.7732 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0011 -3.8980 0.7478 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2365 -3.2111 -0.8757 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0392 -1.4180 1.5982 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2564 -0.9726 -0.1181 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0648 -2.6748 1.7057 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4538 -2.4185 -0.0062 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2271 -0.3910 2.2923 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7119 -0.9542 1.4689 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4090 0.5562 0.1198 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8769 -0.0329 -0.6589 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2777 1.4089 0.9164 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7954 1.9079 1.7295 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8570 3.5896 0.3088 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7808 2.6198 -1.1475 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6130 4.0763 0.4673 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1151 4.4060 -1.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0091 3.6192 -1.4154 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1430 2.2271 -0.3895 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1999 2.8474 -3.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7982 1.3247 -2.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2866 0.7464 -4.4226 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8251 -0.7571 -3.5128 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1806 -1.2217 -5.9153 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6619 0.0799 -7.5736 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1031 1.0094 -6.1573 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9675 2.9185 -8.2434 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6200 3.5736 -6.6075 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8555 5.0298 -7.6644 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2717 4.3165 -9.2769 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4202 5.7376 -7.5907 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4195 5.1743 -9.2968 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1854 7.4277 -9.6236 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5758 6.7276 -9.8437 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3185 8.8322 -8.8925 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6317 8.6676 -7.7471 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1722 8.7778 -6.9574 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9337 7.1580 -7.6368 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7058 6.2558 -6.0428 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2649 6.9861 -5.2606 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5713 9.0190 -4.9321 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9461 8.3032 -5.8424 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2191 6.5485 -4.1155 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3754 8.1933 -3.4134 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9617 6.2977 -3.3749 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0217 7.9767 -2.5932 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9590 7.2998 -1.3219 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9214 5.6732 -2.0574 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8155 5.1099 -1.1625 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4413 6.6993 -0.5112 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5522 4.6482 0.4499 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0942 5.2538 1.2912 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6707 6.8094 0.7588 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0127 6.0556 2.2393 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3092 8.0154 0.6693 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0228 7.3614 2.3272 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8417 9.6248 1.3633 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3434 9.6595 2.2554 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3322 8.9606 4.3675 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9921 10.4187 3.6660 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6094 9.2459 4.8777 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4367 7.1642 4.6891 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0414 6.9582 2.9901 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7552 6.8344 4.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5281 9.0010 1.9806 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3973 9.2816 3.5112 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3036 10.5730 2.9459 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4940 -4.8357 -6.3435 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6587 -3.4736 -6.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1798 -3.6795 -3.5570 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0315 -4.9844 -3.8787 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9793 -4.9424 -4.7571 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8397 -6.2757 -5.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6621 -5.3269 -2.1907 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5531 -6.6446 -2.6276 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4624 -6.5497 -3.6517 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2336 -7.8222 -3.8661 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9736 -8.3124 -2.2428 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3341 -8.4339 -1.5710 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3600 -6.1521 -1.1287 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6436 -6.1941 -0.5250 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1688 -8.3567 0.6360 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8062 -8.3302 -0.0543 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7989 -7.6546 2.2569 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3484 -6.3012 1.1798 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0062 -5.3311 1.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5086 -6.7064 2.3158 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9282 -4.6543 3.6469 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5850 -4.5665 2.9671 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3309 -6.8625 4.5555 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0552 -6.7603 4.0665 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7338 -4.6662 5.9054 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3974 -4.6949 5.3179 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0183 -6.6246 6.5109 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2316 -5.4170 7.6153 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6160 -7.5620 8.3107 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8434 -6.2972 8.8815 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0541 -7.4451 7.7469 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4437 -5.8110 7.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0844 -9.3552 7.1133 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8470 -8.4909 6.2006 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6243 -8.4982 5.6672 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 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 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 1 0 23 24 1 0 24 25 2 0 24 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 2 0 31 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 49 50 1 0 50 51 1 0 50 52 1 0 28 53 1 0 53 54 1 0 54 55 2 0 54 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 70 72 1 0 1 73 1 0 1 74 1 0 1 75 1 0 2 76 1 0 3 77 1 0 3 78 1 0 3 79 1 0 4 80 1 0 4 81 1 0 5 82 1 0 5 83 1 0 6 84 1 0 6 85 1 0 7 86 1 0 7 87 1 0 8 88 1 0 8 89 1 0 9 90 1 0 9 91 1 0 10 92 1 0 10 93 1 0 11 94 1 0 11 95 1 0 12 96 1 0 12 97 1 0 13 98 1 0 13 99 1 0 14100 1 0 14101 1 0 15102 1 0 15103 1 0 16104 1 0 16105 1 0 17106 1 0 17107 1 0 18108 1 0 18109 1 0 19110 1 0 19111 1 0 20112 1 0 20113 1 0 21114 1 0 21115 1 0 22116 1 0 22117 1 0 23118 1 0 23119 1 0 27120 1 0 27121 1 0 28122 1 6 29123 1 0 29124 1 0 33125 1 0 33126 1 0 34127 1 0 34128 1 0 35129 1 0 35130 1 0 36131 1 0 36132 1 0 37133 1 0 37134 1 0 38135 1 0 38136 1 0 39137 1 0 39138 1 0 40139 1 0 40140 1 0 41141 1 0 41142 1 0 42143 1 0 42144 1 0 43145 1 0 43146 1 0 44147 1 0 44148 1 0 45149 1 0 45150 1 0 46151 1 0 46152 1 0 47153 1 0 47154 1 0 48155 1 0 48156 1 0 49157 1 0 49158 1 0 50159 1 0 51160 1 0 51161 1 0 51162 1 0 52163 1 0 52164 1 0 52165 1 0 56166 1 0 56167 1 0 57168 1 0 57169 1 0 58170 1 0 58171 1 0 59172 1 0 59173 1 0 60174 1 0 60175 1 0 61176 1 0 61177 1 0 62178 1 0 62179 1 0 63180 1 0 63181 1 0 64182 1 0 64183 1 0 65184 1 0 65185 1 0 66186 1 0 66187 1 0 67188 1 0 67189 1 0 68190 1 0 68191 1 0 69192 1 0 69193 1 0 70194 1 0 71195 1 0 71196 1 0 71197 1 0 72198 1 0 72199 1 0 72200 1 0 M END