HMDB0124605 RDKit 3D CL(10:0/10:0/11:0/16:0) 183182 0 0 0 0 0 0 0 0999 V2000 -0.2652 -4.8085 5.1354 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6477 -3.7925 5.8422 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5603 -4.1005 7.2949 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3635 -3.2494 8.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0161 -1.7730 8.1736 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8537 -1.0417 9.1548 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3233 -1.0540 9.0535 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0662 -0.4341 7.9660 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7985 -0.9552 6.5773 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7108 -0.2362 5.6049 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5199 -0.5428 4.1957 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6754 -1.8460 3.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7951 -2.9866 3.8809 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1808 -4.2266 3.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1030 -3.9495 1.5643 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8083 -3.5270 1.0427 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8002 -2.7866 -0.0100 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5584 -3.8136 1.5263 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3646 -3.3346 0.9277 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3526 -2.5072 1.9566 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5634 -1.9534 1.5119 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3193 -1.1980 2.4089 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8349 -1.0710 3.5899 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6006 -0.5718 2.0532 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8905 -0.7037 0.5920 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2192 -0.0643 0.2197 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2444 1.3967 0.5674 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1420 2.1107 -0.1779 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1366 3.5948 0.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0180 4.2399 -0.6188 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9568 5.7132 -0.3368 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7202 6.0297 1.1223 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4168 5.4451 1.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5365 -4.4688 0.4836 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6552 -3.8918 -0.0873 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7768 -5.0053 -0.6702 P 0 0 0 0 0 5 0 0 0 0 0 0 -2.6289 -6.2880 0.1106 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3631 -4.4578 -0.4711 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5249 -5.3509 -2.3002 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0967 -6.6620 -2.4914 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8746 -6.9168 -3.9741 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0274 -6.7328 -4.7000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8493 -5.9076 -4.5044 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3452 -6.0644 -3.8021 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4270 -4.8985 -4.4105 P 0 0 0 0 0 5 0 0 0 0 0 0 2.8242 -5.4181 -4.1557 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2355 -4.6349 -6.0514 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1450 -3.4266 -3.6052 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6229 -2.4536 -4.4908 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3669 -1.1899 -3.6743 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5730 -0.8984 -2.8539 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4389 0.0612 -1.8732 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1755 1.3883 -1.9630 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0236 1.9042 -3.0846 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0672 2.2343 -0.7247 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0047 1.2904 0.4504 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9097 1.9840 1.7725 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1179 2.8641 2.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0036 3.5429 3.3824 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2287 4.3942 3.5964 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1353 5.0755 4.9604 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3866 5.9029 5.1214 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6146 5.0086 5.0544 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1503 -0.1494 -4.4502 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4587 0.2537 -4.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1467 -0.3058 -3.3577 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1230 1.3539 -5.0266 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4938 1.5272 -4.5151 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3971 2.5234 -5.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8561 2.5010 -6.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9248 2.5871 -7.5909 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0606 3.8057 -7.6440 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1924 3.6631 -8.9037 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2711 4.8466 -9.0716 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0374 6.1459 -9.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2552 -4.3343 4.9602 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1950 -4.9857 4.1442 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3640 -5.7273 5.7535 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6961 -4.0355 5.5270 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3109 -2.8038 5.5384 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4802 -4.1221 7.6838 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9322 -5.1555 7.4273 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4296 -3.4262 8.0612 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1325 -3.5856 9.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0625 -1.6689 8.6016 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9357 -1.3211 7.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5016 0.0421 9.2567 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6191 -1.4604 10.2002 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6149 -2.1795 9.0905 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7770 -0.7359 10.0753 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1653 -0.5038 8.2117 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8377 0.6815 7.9913 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0813 -2.0220 6.5765 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7911 -0.7404 6.2598 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7827 -0.3185 5.9483 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5028 0.8762 5.7550 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1719 0.1908 3.5543 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4778 -0.1153 3.8465 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6403 -1.7326 2.4188 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7818 -2.1410 3.6869 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9351 -3.3527 4.9091 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7305 -2.8252 3.6539 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6206 -5.1001 3.3594 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2536 -4.3955 3.2713 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9450 -3.3031 1.2679 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3584 -4.9428 1.0559 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6400 -2.6910 0.0782 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2803 -1.6571 2.3134 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5855 -3.1447 2.8205 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6440 0.4707 2.4003 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3926 -1.1502 2.5976 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9289 -1.7949 0.3283 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1135 -0.2799 -0.0556 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3023 -0.1266 -0.8943 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0624 -0.6087 0.6959 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1891 1.5864 1.6578 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2109 1.8198 0.2158 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4014 2.0358 -1.2582 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1342 1.7409 0.0615 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8894 3.6724 1.2315 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1019 4.0752 -0.0403 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2895 4.1373 -1.7025 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0585 3.7399 -0.4424 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9575 6.1337 -0.6202 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2175 6.2229 -0.9663 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6460 7.1337 1.2156 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5400 5.6147 1.7376 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0288 6.1295 2.4154 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5485 4.4516 2.0861 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6779 5.4384 0.7872 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8990 -4.9706 1.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0422 -5.2115 -0.1427 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4592 -3.6659 -1.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8686 -7.3419 -2.0953 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1545 -6.8402 -1.9463 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4500 -7.9139 -4.1299 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1998 -7.4471 -5.3621 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2909 -4.9068 -4.3951 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6610 -6.0899 -5.5778 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3626 -4.3044 -6.3118 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2618 -2.8227 -5.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4228 -2.2495 -5.2243 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4270 -1.5373 -2.9220 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9110 -1.8776 -2.4311 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3713 -0.5704 -3.5733 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9565 2.8865 -0.6416 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1588 2.8663 -0.7347 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9127 0.6494 0.4831 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1582 0.5800 0.2947 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0119 2.6191 1.7446 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7453 1.2705 2.6027 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0494 2.2706 2.0058 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1397 3.6642 1.2766 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1230 4.2041 3.4017 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9521 2.7621 4.1857 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1509 3.7865 3.5620 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3059 5.1723 2.8385 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1093 4.3182 5.7757 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2689 5.7525 4.9869 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4194 6.6859 4.3225 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3730 6.3949 6.0946 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3755 5.4368 5.7385 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0574 4.9751 4.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3034 3.9937 5.3781 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4733 2.2596 -4.8882 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0133 1.0053 -6.0701 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9797 0.4952 -4.4907 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3919 1.7328 -3.4001 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3500 2.4857 -4.4375 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0675 3.5975 -4.8445 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5689 3.3889 -6.5635 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5930 1.6422 -6.6296 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5525 2.6649 -8.5574 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3381 1.6769 -7.7897 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3511 3.9020 -6.8094 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6682 4.7179 -7.7562 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8296 3.5586 -9.7831 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5405 2.7630 -8.8060 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6873 4.6560 -9.9969 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5349 4.9300 -8.2510 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4466 6.7981 -9.8819 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0228 5.8778 -9.6409 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1379 6.6358 -8.2163 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 1 0 16 17 2 0 16 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 24 25 1 0 25 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 1 0 32 33 1 0 19 34 1 0 34 35 1 0 35 36 1 0 36 37 2 0 36 38 1 0 36 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 1 0 43 44 1 0 44 45 1 0 45 46 2 0 45 47 1 0 45 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 53 54 2 0 53 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 50 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 1 76 1 0 1 77 1 0 1 78 1 0 2 79 1 0 2 80 1 0 3 81 1 0 3 82 1 0 4 83 1 0 4 84 1 0 5 85 1 0 5 86 1 0 6 87 1 0 6 88 1 0 7 89 1 0 7 90 1 0 8 91 1 0 8 92 1 0 9 93 1 0 9 94 1 0 10 95 1 0 10 96 1 0 11 97 1 0 11 98 1 0 12 99 1 0 12100 1 0 13101 1 0 13102 1 0 14103 1 0 14104 1 0 15105 1 0 15106 1 0 19107 1 6 20108 1 0 20109 1 0 24110 1 0 24111 1 0 25112 1 0 25113 1 0 26114 1 0 26115 1 0 27116 1 0 27117 1 0 28118 1 0 28119 1 0 29120 1 0 29121 1 0 30122 1 0 30123 1 0 31124 1 0 31125 1 0 32126 1 0 32127 1 0 33128 1 0 33129 1 0 33130 1 0 34131 1 0 34132 1 0 38133 1 0 40134 1 0 40135 1 0 41136 1 1 42137 1 0 43138 1 0 43139 1 0 47140 1 0 49141 1 0 49142 1 0 50143 1 1 51144 1 0 51145 1 0 55146 1 0 55147 1 0 56148 1 0 56149 1 0 57150 1 0 57151 1 0 58152 1 0 58153 1 0 59154 1 0 59155 1 0 60156 1 0 60157 1 0 61158 1 0 61159 1 0 62160 1 0 62161 1 0 63162 1 0 63163 1 0 63164 1 0 67165 1 0 67166 1 0 68167 1 0 68168 1 0 69169 1 0 69170 1 0 70171 1 0 70172 1 0 71173 1 0 71174 1 0 72175 1 0 72176 1 0 73177 1 0 73178 1 0 74179 1 0 74180 1 0 75181 1 0 75182 1 0 75183 1 0 M END