HMDB0090577 RDKit 3D CL(a-13:0/i-13:0/a-13:0/i-12:0)[rac] 195194 0 0 0 0 0 0 0 0999 V2000 -9.0963 -4.5232 -4.8484 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1150 -4.5819 -6.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4586 -5.9448 -6.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4868 -7.0319 -6.2913 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4613 -6.0429 -7.2274 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3442 -5.0297 -7.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3307 -5.0850 -8.1891 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2469 -3.9830 -7.9824 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4887 -4.1937 -6.7381 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4306 -3.2777 -6.2993 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7069 -1.8847 -5.9445 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1484 -0.8861 -6.9511 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4351 0.4326 -6.2645 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6516 0.7049 -6.1460 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4909 1.2975 -5.7893 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7887 2.5252 -5.1452 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5730 2.3411 -3.8748 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0832 3.6337 -3.3602 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1477 4.5455 -2.9325 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9952 5.9135 -2.4183 P 0 0 0 0 0 5 0 0 0 0 0 0 -2.8133 6.9526 -3.5205 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6561 5.6132 -2.3172 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3708 6.5791 -0.9919 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3308 7.3655 -0.3997 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9374 8.0615 0.8527 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8524 8.9200 0.6585 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7802 7.2229 2.0716 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6586 6.4298 2.0949 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6592 5.5695 3.5781 P 0 0 0 0 0 5 0 0 0 0 0 0 -1.0727 6.3982 4.6956 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1988 5.0684 3.9850 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6141 4.2525 3.3174 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3332 3.1253 2.9347 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3184 2.0241 2.6371 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1064 0.7706 2.1774 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2047 -0.2695 1.8814 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6073 -0.8898 2.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5385 -0.5236 4.0105 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5437 -1.9608 2.4389 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4112 -3.2015 3.2862 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0159 -3.8112 3.1313 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0238 -5.0463 3.9958 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3451 -5.7571 3.9154 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5195 -4.9112 4.3534 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3752 -4.4603 5.7892 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2951 -5.5710 6.7573 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4258 -6.5314 6.8464 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9755 -7.5785 7.9169 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6849 -5.9696 7.4292 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3384 -4.8434 6.7221 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5699 2.4018 1.6462 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9649 2.3746 1.7156 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4365 1.9601 2.7854 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7682 2.8112 0.5769 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2190 2.8424 0.6292 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9704 3.7361 1.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8279 3.6193 2.9897 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8017 4.6543 3.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7234 4.5151 5.0918 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3771 4.7473 5.7005 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5415 4.5569 7.2086 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2675 4.7581 7.9620 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6985 6.1344 7.7797 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2374 3.6925 7.6675 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7995 1.5859 -2.9680 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1072 0.3170 -2.5634 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1554 -0.1828 -3.0625 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2565 -0.3987 -1.6061 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0445 -0.8255 -2.2381 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8229 0.3782 -2.6987 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1843 0.0336 -3.2902 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0493 -0.6765 -2.2852 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4017 -0.9781 -2.8741 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1049 0.2800 -3.2626 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4935 0.0620 -3.8290 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0957 1.3870 -4.2071 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2319 2.3415 -3.0656 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1050 1.7691 -1.9960 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8759 3.6123 -3.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7616 -3.6466 -5.0743 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5423 -4.2493 -3.9255 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6829 -5.4323 -4.7211 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3787 -3.7913 -5.8170 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6830 -4.4160 -6.9555 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9910 -6.1326 -5.1077 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0263 -7.2522 -5.3430 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1740 -6.7996 -7.1209 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9438 -7.9588 -6.5701 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0113 -5.8306 -8.1562 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0139 -7.0514 -7.1828 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8289 -5.3034 -6.1266 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7584 -4.0067 -6.9606 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8423 -4.8969 -9.1525 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8507 -6.0753 -8.2594 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6197 -4.0945 -8.9031 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7912 -3.0469 -8.0914 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1865 -4.4074 -5.8525 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9825 -5.2263 -6.8652 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9442 -3.7730 -5.3853 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5795 -3.3617 -7.0538 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7701 -1.4202 -5.4617 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4211 -1.8380 -5.0394 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9955 -1.1578 -7.5771 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3129 -0.6129 -7.6642 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2859 3.2499 -5.8395 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7859 2.9724 -4.8927 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4798 1.7399 -4.1656 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9228 3.5054 -2.6163 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6086 4.1319 -4.2303 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9082 5.1748 -1.4733 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5722 8.1793 -1.1494 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3139 6.8351 -0.2834 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7968 8.7773 1.0854 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0403 8.3390 0.7834 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7138 6.6254 2.2792 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7313 7.9246 2.9540 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4557 5.4170 4.8729 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0525 2.8311 3.6966 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9098 3.3267 1.9834 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1867 1.7413 3.5501 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8124 1.0055 1.3795 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7220 0.4277 3.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5289 -2.2131 1.3724 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5718 -1.5577 2.6547 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6195 -2.9547 4.3244 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1250 -3.9477 2.9363 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7804 -3.0800 3.3562 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0719 -4.0558 2.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2672 -4.8326 5.0426 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7434 -5.7334 3.6013 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2640 -6.7029 4.4413 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5183 -5.9909 2.8312 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5612 -4.0188 3.7236 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4139 -5.5170 4.2415 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1720 -3.7537 6.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4215 -3.8614 5.9093 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2981 -6.0959 6.7176 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2453 -5.0746 7.7884 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6331 -7.0641 5.8925 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6087 -6.9776 8.7661 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2026 -8.2255 7.4904 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8868 -8.0985 8.2627 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4508 -5.5863 8.4758 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4327 -6.7935 7.6524 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1534 -3.8343 7.1839 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1887 -4.8422 5.6461 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4804 -4.9363 6.8590 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4234 3.8903 0.3734 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3659 2.2890 -0.3435 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5614 3.1437 -0.4358 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6694 1.7858 0.6616 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0743 3.6326 1.2739 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7656 4.8139 1.2499 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8290 4.0678 3.2871 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0053 2.6244 3.4015 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4242 5.6413 3.2633 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8349 4.4681 3.2882 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4444 5.1954 5.6028 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9913 3.4363 5.3079 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9543 5.7388 5.4863 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6235 3.9942 5.3870 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2762 5.3050 7.6149 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9451 3.5672 7.4426 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5205 4.6599 9.0492 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5793 6.8031 7.5734 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1392 6.4620 8.6711 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9897 6.1094 6.9251 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7301 3.9533 6.7173 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7077 2.6929 7.6018 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5237 3.6708 8.5094 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7967 -1.3565 -1.3475 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0740 0.1914 -0.6784 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1791 -1.4251 -3.1417 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6173 -1.4973 -1.5636 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2539 0.8044 -3.5820 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9409 1.1267 -1.8998 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6760 1.0282 -3.5056 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1004 -0.5347 -4.2164 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1292 -0.0805 -1.3434 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5487 -1.6512 -2.0671 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0168 -1.6129 -2.1791 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1992 -1.5600 -3.8202 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5290 0.7925 -4.0801 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2089 0.8921 -2.3523 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4241 -0.5363 -4.7808 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0927 -0.5002 -3.1133 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0308 1.2888 -4.8071 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3769 1.8909 -4.9296 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2204 2.5906 -2.6821 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9881 1.2460 -2.4025 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5247 1.0870 -1.3136 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4793 2.6463 -1.3934 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1151 4.0606 -4.3085 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7839 3.3466 -4.1908 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0525 4.3396 -2.8198 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 2 0 13 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 2 0 20 22 1 0 20 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 25 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 29 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 2 0 37 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 47 49 1 0 49 50 1 0 34 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 62 64 1 0 17 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 77 79 1 0 1 80 1 0 1 81 1 0 1 82 1 0 2 83 1 0 2 84 1 0 3 85 1 0 4 86 1 0 4 87 1 0 4 88 1 0 5 89 1 0 5 90 1 0 6 91 1 0 6 92 1 0 7 93 1 0 7 94 1 0 8 95 1 0 8 96 1 0 9 97 1 0 9 98 1 0 10 99 1 0 10100 1 0 11101 1 0 11102 1 0 12103 1 0 12104 1 0 16105 1 0 16106 1 0 17107 1 6 18108 1 0 18109 1 0 22110 1 0 24111 1 0 24112 1 0 25113 1 1 26114 1 0 27115 1 0 27116 1 0 31117 1 0 33118 1 0 33119 1 0 34120 1 1 35121 1 0 35122 1 0 39123 1 0 39124 1 0 40125 1 0 40126 1 0 41127 1 0 41128 1 0 42129 1 0 42130 1 0 43131 1 0 43132 1 0 44133 1 0 44134 1 0 45135 1 0 45136 1 0 46137 1 0 46138 1 0 47139 1 0 48140 1 0 48141 1 0 48142 1 0 49143 1 0 49144 1 0 50145 1 0 50146 1 0 50147 1 0 54148 1 0 54149 1 0 55150 1 0 55151 1 0 56152 1 0 56153 1 0 57154 1 0 57155 1 0 58156 1 0 58157 1 0 59158 1 0 59159 1 0 60160 1 0 60161 1 0 61162 1 0 61163 1 0 62164 1 0 63165 1 0 63166 1 0 63167 1 0 64168 1 0 64169 1 0 64170 1 0 68171 1 0 68172 1 0 69173 1 0 69174 1 0 70175 1 0 70176 1 0 71177 1 0 71178 1 0 72179 1 0 72180 1 0 73181 1 0 73182 1 0 74183 1 0 74184 1 0 75185 1 0 75186 1 0 76187 1 0 76188 1 0 77189 1 0 78190 1 0 78191 1 0 78192 1 0 79193 1 0 79194 1 0 79195 1 0 M END