HMDB0201242 RDKit 3D CL(12:0/12:0/13:0/13:0) 192191 0 0 0 0 0 0 0 0999 V2000 4.0244 6.7667 -4.5786 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0978 5.7277 -3.9767 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5064 5.5046 -2.5581 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6256 4.4766 -1.8476 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6883 3.1377 -2.5119 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7746 2.1754 -1.7914 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1827 2.0081 -0.3627 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2230 1.0384 0.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2247 -0.3141 -0.2929 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2751 -1.2546 0.4564 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1429 -0.7903 0.4412 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1024 -1.6899 1.2071 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7766 -1.7376 2.6495 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7698 -1.0615 3.0354 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4682 -2.4470 3.6122 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9694 -2.3651 4.9566 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6387 -3.0384 5.0846 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8658 -4.5155 4.7656 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4978 -4.5363 3.5321 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8774 -6.0935 2.9947 P 0 0 0 0 0 5 0 0 0 0 0 0 -0.6758 -6.9727 3.2410 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1585 -6.6748 3.9110 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1917 -6.0965 1.3330 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3372 -5.3631 1.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5158 -5.3628 -0.4733 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7169 -6.6320 -1.0036 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6014 -4.4513 -0.9606 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5311 -4.4080 -2.3524 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6747 -3.4055 -3.0394 P 0 0 0 0 0 5 0 0 0 0 0 0 -7.0761 -3.7458 -2.6048 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5519 -3.4998 -4.7361 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4159 -1.7746 -2.5927 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5016 -1.0050 -3.0774 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2880 0.3994 -2.6856 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.4826 1.2742 -2.9923 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8872 1.4405 -4.2714 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4877 0.6459 -5.1961 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8139 -0.5199 -4.9304 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7487 1.2258 -6.5613 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9430 2.5064 -6.7546 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4768 2.1905 -6.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6180 3.4180 -6.8105 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1535 3.0882 -6.6998 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7343 2.1150 -7.7723 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2485 1.7877 -7.6453 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9530 0.8199 -8.7835 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5126 0.3996 -8.7821 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3364 -0.5524 -9.9587 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2774 -1.7419 -9.7538 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1421 0.5204 -1.2442 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0774 1.2174 -0.7028 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2517 1.7382 -1.5244 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8334 1.3993 0.7436 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6552 2.3060 0.9430 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3814 2.4961 2.4175 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2006 3.4243 2.6340 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9499 3.5702 4.0981 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8032 4.4855 4.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4952 4.0078 3.7901 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6373 4.9384 4.1354 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8806 5.0369 5.6251 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2262 3.7000 6.2058 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4793 3.7699 7.6941 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0293 -2.8921 6.3549 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2315 -2.2993 6.4851 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7454 -1.9266 5.3823 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9515 -2.0945 7.7491 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3036 -1.4589 7.5359 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2470 -2.2644 6.7111 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5377 -1.4658 6.5656 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5550 -2.2289 5.7485 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8124 -1.4077 5.5884 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8503 -2.1495 4.7901 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3458 -2.5046 3.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9576 -1.3006 2.5852 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4815 -1.8679 1.2384 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0635 -0.7517 0.3223 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2422 0.1498 0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9196 6.9277 -3.9167 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4461 7.7162 -4.6772 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3898 6.4209 -5.5586 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0349 6.0811 -3.9663 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1436 4.8223 -4.5949 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5485 5.1099 -2.4691 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4849 6.4462 -1.9797 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9431 4.4759 -0.7807 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5799 4.8474 -1.9163 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4396 3.2217 -3.5905 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7254 2.6998 -2.4178 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7802 1.1860 -2.3038 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7252 2.5766 -1.7729 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2290 1.6310 -0.2843 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1925 2.9702 0.2127 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1785 1.4615 0.2528 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4900 1.0148 1.4030 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2294 -0.7778 -0.2521 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8590 -0.3116 -1.3453 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3011 -2.1971 -0.1638 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6911 -1.5413 1.4299 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4819 -0.7951 -0.6165 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1853 0.2254 0.8997 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1383 -1.3776 1.0949 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8996 -2.7117 0.8075 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9706 -1.2943 5.1985 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7257 -2.8946 5.6017 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0504 -2.6481 4.3376 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1195 -5.0217 4.7782 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5423 -4.9612 5.5104 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6488 -7.4023 3.4215 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2079 -5.9468 1.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3725 -4.3960 1.5045 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5219 -5.0406 -0.9465 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0324 -7.2422 -0.6336 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4250 -3.4258 -0.5357 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6111 -4.7880 -0.6868 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5294 -4.4788 -4.9776 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4596 -1.3785 -2.7558 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4152 -1.1225 -4.1969 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3782 0.8965 -3.1125 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3443 0.7895 -2.4107 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3767 2.2651 -2.4422 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8235 1.4338 -6.7046 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4127 0.5276 -7.3442 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1703 2.9587 -7.7318 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2326 3.1770 -5.9080 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2385 1.5089 -7.5199 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1750 1.6889 -5.7266 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8537 4.1445 -5.9785 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7753 3.9010 -7.7866 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5709 4.0273 -6.8103 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9275 2.6223 -5.7122 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9234 2.5093 -8.7840 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2700 1.1444 -7.6773 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0816 1.2457 -6.7029 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6289 2.6910 -7.6775 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5756 -0.0813 -8.6323 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2018 1.3659 -9.7164 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3336 -0.2088 -7.8509 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2050 1.2139 -8.8959 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6080 0.0169 -10.8748 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7168 -0.8538 -10.0233 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5367 -1.8767 -8.6943 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7622 -2.6476 -10.1406 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1993 -1.5852 -10.3204 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7239 1.8856 1.2272 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6676 0.4668 1.2927 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7537 1.9669 0.4103 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9098 3.3044 0.5122 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1293 1.5078 2.8722 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2924 2.9072 2.8863 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3306 3.1032 2.0497 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5221 4.4317 2.2491 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7730 2.6131 4.6136 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8746 3.9988 4.5499 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0145 5.5316 4.1997 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6493 4.4032 5.5300 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7539 2.9861 4.0738 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3325 4.1003 2.6751 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4552 5.9634 3.7038 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5814 4.5968 3.6704 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9833 5.4836 6.0862 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7043 5.7499 5.7994 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4048 2.9934 5.9800 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1436 3.3139 5.7201 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4513 2.7547 8.1438 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7357 4.3850 8.2319 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4855 4.1735 7.9206 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0201 -2.9800 8.3991 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3466 -1.3423 8.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1221 -0.4573 7.0698 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7452 -1.2814 8.5228 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8752 -2.6102 5.7468 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5352 -3.2044 7.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3648 -0.4831 6.1075 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9639 -1.3140 7.5622 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0832 -2.4984 4.7968 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8599 -3.1253 6.3650 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2075 -1.1435 6.5677 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6174 -0.4604 5.0347 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0913 -3.0809 5.3389 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7807 -1.5648 4.7498 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4648 -3.1714 3.4633 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1484 -3.1003 2.9176 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1067 -0.7529 3.0226 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7777 -0.5755 2.4316 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3176 -2.4704 0.8533 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -2.5519 1.4698 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6648 -1.2035 -0.6083 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2444 -0.1964 0.8256 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1646 1.0524 0.7253 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3693 0.4014 -0.9918 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1899 -0.3690 0.3936 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 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 48 49 1 0 34 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 17 64 1 0 64 65 1 0 65 66 2 0 65 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 73 74 1 0 74 75 1 0 75 76 1 0 76 77 1 0 77 78 1 0 1 79 1 0 1 80 1 0 1 81 1 0 2 82 1 0 2 83 1 0 3 84 1 0 3 85 1 0 4 86 1 0 4 87 1 0 5 88 1 0 5 89 1 0 6 90 1 0 6 91 1 0 7 92 1 0 7 93 1 0 8 94 1 0 8 95 1 0 9 96 1 0 9 97 1 0 10 98 1 0 10 99 1 0 11100 1 0 11101 1 0 12102 1 0 12103 1 0 16104 1 0 16105 1 0 17106 1 6 18107 1 0 18108 1 0 22109 1 0 24110 1 0 24111 1 0 25112 1 6 26113 1 0 27114 1 0 27115 1 0 31116 1 0 33117 1 0 33118 1 0 34119 1 6 35120 1 0 35121 1 0 39122 1 0 39123 1 0 40124 1 0 40125 1 0 41126 1 0 41127 1 0 42128 1 0 42129 1 0 43130 1 0 43131 1 0 44132 1 0 44133 1 0 45134 1 0 45135 1 0 46136 1 0 46137 1 0 47138 1 0 47139 1 0 48140 1 0 48141 1 0 49142 1 0 49143 1 0 49144 1 0 53145 1 0 53146 1 0 54147 1 0 54148 1 0 55149 1 0 55150 1 0 56151 1 0 56152 1 0 57153 1 0 57154 1 0 58155 1 0 58156 1 0 59157 1 0 59158 1 0 60159 1 0 60160 1 0 61161 1 0 61162 1 0 62163 1 0 62164 1 0 63165 1 0 63166 1 0 63167 1 0 67168 1 0 67169 1 0 68170 1 0 68171 1 0 69172 1 0 69173 1 0 70174 1 0 70175 1 0 71176 1 0 71177 1 0 72178 1 0 72179 1 0 73180 1 0 73181 1 0 74182 1 0 74183 1 0 75184 1 0 75185 1 0 76186 1 0 76187 1 0 77188 1 0 77189 1 0 78190 1 0 78191 1 0 78192 1 0 M END