HMDB0195868 RDKit 3D CL(11:0/i-12:0/i-14:0/i-14:0) 195194 0 0 0 0 0 0 0 0999 V2000 -6.3295 -0.5887 -4.0919 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2150 -0.7501 -2.5971 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6455 0.4702 -1.9227 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6057 0.2192 -0.4049 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0526 1.4401 0.2638 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6598 1.8097 -0.0689 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6208 0.7548 0.3686 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3082 1.3415 -0.0833 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0846 0.5397 0.2555 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0171 0.4706 1.8177 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0418 1.8881 2.2745 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0744 2.5557 2.1968 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1082 2.4163 2.7602 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3210 3.7424 3.1802 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7271 3.8931 3.6628 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3064 5.2285 3.2779 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7033 5.5049 2.0585 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1627 6.8472 1.2254 P 0 0 0 0 0 5 0 0 0 0 0 0 -2.3556 8.0399 1.6649 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7994 7.2214 1.4820 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8521 6.6229 -0.4470 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4577 7.7607 -1.0935 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1077 7.4885 -2.5486 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1320 6.9733 -3.2952 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7986 6.7390 -2.6465 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9526 5.3890 -2.2544 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4881 4.5948 -2.2382 P 0 0 0 0 0 5 0 0 0 0 0 0 1.5966 5.6646 -2.2568 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7266 3.7500 -0.7871 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8227 3.6160 -3.5889 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0265 2.9908 -3.4086 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5861 2.1303 -4.4804 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9412 1.6445 -3.9128 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8144 0.8968 -2.7607 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2728 -0.3407 -2.5957 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8448 -0.9311 -3.6268 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1619 -1.0167 -1.2632 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3135 -1.9377 -1.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2033 -2.6663 0.2897 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1487 -1.7209 1.4407 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0246 -2.4572 2.7836 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9671 -1.4716 3.8790 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0430 -0.4976 4.0698 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4162 -0.9243 4.4035 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1352 -1.7828 3.4337 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5673 -2.0770 3.9290 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2511 -2.9714 2.9183 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5079 -4.2805 2.7533 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3724 -2.2277 1.6083 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8065 1.0215 -4.8221 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5321 0.7898 -6.1266 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0131 1.6595 -6.9808 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7798 -0.2832 -6.8235 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5186 0.0850 -7.3718 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7620 0.2714 -6.6565 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8673 0.9836 -5.3761 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3615 0.1406 -4.1981 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2777 -1.0567 -4.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7846 -1.9212 -2.8989 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3974 -2.5409 -3.1737 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4348 -3.3740 -4.4056 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8412 -3.9914 -4.8030 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5309 -4.9431 -3.9176 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9985 -4.4671 -2.5871 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7260 -6.2427 -3.7427 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1692 3.3579 4.7860 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9822 2.2847 4.9552 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3568 1.7630 3.9117 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4384 1.6975 6.2471 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2699 0.7923 6.6692 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9695 -0.2448 5.6498 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0511 -1.2323 5.3609 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6027 -2.2046 4.2533 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7168 -3.1963 4.0465 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4230 -4.1934 2.9855 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2842 -5.1003 3.1338 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2565 -6.1033 4.2172 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9455 -6.9277 4.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3116 -5.4953 5.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5296 -1.5823 -4.5529 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1529 0.1219 -4.3540 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4137 -0.1898 -4.5583 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5232 -1.6208 -2.4271 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1852 -0.9849 -2.1419 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2784 1.3675 -2.1219 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6397 0.7313 -2.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9902 -0.6938 -0.2438 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6605 0.1037 -0.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6998 2.3112 -0.0545 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1803 1.4116 1.3685 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4731 1.9643 -1.1505 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3930 2.7278 0.4899 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6765 0.5935 1.4560 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7908 -0.1924 -0.1744 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4051 1.5860 -1.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2623 2.3510 0.4602 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8043 1.1309 -0.0362 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1287 -0.4691 -0.1465 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9893 0.0068 2.0446 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8248 -0.0396 2.2542 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5429 4.0461 3.8786 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1896 4.3760 2.2789 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2754 3.2229 2.8276 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3965 5.1600 3.1402 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0308 6.0055 4.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4101 6.6171 0.9938 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2554 8.5188 -0.9815 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5140 8.1183 -0.6026 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8881 8.5091 -2.9875 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7282 7.6823 -3.6797 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0049 7.2531 -2.0681 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4269 6.6934 -3.6911 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6045 3.9207 -0.3868 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8224 3.7272 -3.1124 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8630 2.2913 -2.5186 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8990 2.7198 -5.3847 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4687 2.6026 -3.6345 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4621 1.1521 -4.7549 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1954 -1.5042 -1.1098 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2227 -0.2294 -0.4501 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3189 -2.7096 -1.8320 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2928 -1.4032 -1.0679 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1230 -3.3086 0.3811 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3535 -3.3700 0.2542 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2146 -1.1223 1.3594 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -1.0137 1.4710 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6225 -3.3421 2.8676 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9430 -2.8948 2.7401 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8365 -2.0445 4.8485 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.8803 3.7185 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6798 0.3033 4.8181 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1403 0.1558 3.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4429 -1.3714 5.4522 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0442 0.0141 4.5578 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6568 -2.7564 3.3037 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2634 -1.2268 2.4849 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1565 -1.1514 4.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4891 -2.6494 4.8624 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2722 -3.1972 3.3111 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7968 -4.1975 1.8929 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2313 -5.0941 2.6486 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9123 -4.5349 3.6739 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4448 -1.1293 1.7461 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5259 -2.4781 0.9080 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3143 -2.5355 1.1145 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7779 -1.2249 -6.2107 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4351 -0.5873 -7.6982 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3108 0.9839 -8.0725 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7412 -0.7086 -8.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4374 0.8654 -7.3803 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3705 -0.7108 -6.6436 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3100 1.9333 -5.4455 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9178 1.2397 -5.1385 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3914 0.7241 -3.2753 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3508 -0.2284 -4.3551 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2656 -0.6010 -3.6875 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4256 -1.6672 -4.8927 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4723 -2.7745 -2.7027 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6470 -1.3744 -1.9397 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1137 -3.1349 -2.2684 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3132 -1.7247 -3.2852 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1931 -4.1897 -4.2456 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8288 -2.7627 -5.2648 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7869 -4.4108 -5.8679 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5782 -3.1207 -4.9568 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4604 -5.2866 -4.4739 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3461 -4.8547 -1.7781 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 -3.3838 -2.5627 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0569 -4.8642 -2.3676 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1830 -6.0641 -3.1449 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3668 -6.9240 -3.1579 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5772 -6.6597 -4.7365 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5049 2.4993 6.9956 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3417 1.1006 6.1437 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3915 1.4576 6.7824 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4463 0.3212 7.6381 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5702 0.2315 4.7140 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0825 -0.8369 6.0304 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2837 -1.8163 6.2844 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9281 -0.6914 4.9606 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6552 -2.6748 4.4801 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5394 -1.5678 3.3174 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0971 -3.5689 4.9928 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5764 -2.5645 3.6373 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3411 -4.7843 2.7184 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2483 -3.5876 2.0347 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3179 -4.4936 3.1036 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2032 -5.6912 2.1571 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0422 -6.9021 4.0864 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0819 -7.7465 4.8891 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0962 -6.3174 4.4885 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8103 -7.3736 3.1649 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3462 -5.5160 6.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7618 -4.5768 5.7282 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7737 -6.2462 6.2617 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 2 0 11 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 2 0 18 20 1 0 18 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 27 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 2 0 35 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 47 49 1 0 32 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 63 64 1 0 63 65 1 0 15 66 1 0 66 67 1 0 67 68 2 0 67 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 3 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 14101 1 0 14102 1 0 15103 1 6 16104 1 0 16105 1 0 20106 1 0 22107 1 0 22108 1 0 23109 1 6 24110 1 0 25111 1 0 25112 1 0 29113 1 0 31114 1 0 31115 1 0 32116 1 6 33117 1 0 33118 1 0 37119 1 0 37120 1 0 38121 1 0 38122 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 49145 1 0 53146 1 0 53147 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 62165 1 0 63166 1 0 64167 1 0 64168 1 0 64169 1 0 65170 1 0 65171 1 0 65172 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