HMDB0070975 RDKit 3D TG(i-24:0/a-17:0/17:0)[rac] 185184 0 0 0 0 0 0 0 0999 V2000 -4.1940 5.8562 -12.1765 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2050 5.0056 -10.8992 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2581 3.8741 -11.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1504 2.9567 -9.8699 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5914 3.3825 -8.5837 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2043 4.5184 -7.8455 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5035 4.6872 -6.4675 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1322 5.8534 -5.7626 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5563 6.1225 -4.4151 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0673 6.4088 -4.4612 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5466 6.6930 -3.0708 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9452 6.9393 -3.1938 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5855 7.2580 -1.8789 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0705 7.4576 -2.0969 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7716 7.8222 -0.8114 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2539 8.0043 -0.9814 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9776 6.8046 -1.4147 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1058 6.8758 -2.0046 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4626 5.5612 -1.1919 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0673 4.3259 -1.5455 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0873 3.2565 -1.0357 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8445 3.3936 -1.8117 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8361 2.4357 -1.5525 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7267 2.4851 -2.3637 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6876 3.3656 -3.2613 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5723 1.5821 -2.2712 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3706 0.7983 -3.5567 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5125 -0.1063 -3.8648 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7064 -1.2047 -2.8189 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8848 -2.0091 -3.2678 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1685 -3.1831 -2.4261 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4533 -2.9659 -0.9636 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7926 -4.3451 -0.4237 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1499 -4.4891 0.9765 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0941 -4.1989 2.0408 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7282 -4.4488 3.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9358 -4.3401 4.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2489 -3.0728 4.9592 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6566 -3.2874 6.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9250 -2.1469 6.9213 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3759 -1.7430 6.3231 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4056 -2.8570 6.5726 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7291 -2.3841 6.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8646 -3.3364 6.2393 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0932 -3.5494 7.7395 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2381 -4.4918 7.9721 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0192 -5.8477 7.3608 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5514 -3.9406 7.5023 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9339 3.4286 0.3420 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1391 2.4807 1.3135 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4373 1.3261 0.9337 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0513 2.7108 2.7800 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0932 1.4549 3.5725 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8181 0.5949 3.4616 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7134 1.3531 4.1008 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4050 0.7380 4.2187 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5550 0.5089 3.0737 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9925 -0.3773 1.9808 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1075 -0.4195 0.9215 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4030 -0.9897 1.2466 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3638 -2.4902 1.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7300 -3.0131 1.7899 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8025 -4.4713 1.9159 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0551 -5.2078 2.9404 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5703 -5.1250 2.9298 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4317 -6.6987 2.7506 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0265 -7.1367 1.3512 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8419 6.7552 -11.9543 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1679 6.1479 -12.4429 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7240 5.2604 -12.9434 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2538 4.5525 -10.8564 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1513 5.6881 -10.0837 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2050 4.2793 -11.2212 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4693 3.3198 -11.9817 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2201 2.5832 -9.6358 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6215 1.9999 -10.2202 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5145 2.4593 -7.9017 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4783 3.6227 -8.7183 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2695 4.4032 -7.7603 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8965 5.4607 -8.3962 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4421 4.7856 -6.6835 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6708 3.7299 -5.9340 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1793 6.7302 -6.4158 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2119 5.5644 -5.5894 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0488 7.0247 -4.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7071 5.2789 -3.7050 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8384 7.2966 -5.0863 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5584 5.5136 -4.8290 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6605 5.7715 -2.4532 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0691 7.5121 -2.5729 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0626 7.7822 -3.9148 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4507 6.0607 -3.6307 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4903 6.3498 -1.2233 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1306 8.1176 -1.3557 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5337 6.5827 -2.5551 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2016 8.2978 -2.8358 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5453 7.1140 -0.0046 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3845 8.8203 -0.4632 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4220 8.8730 -1.6430 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6471 8.2557 0.0491 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2151 4.2458 -2.6242 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0126 4.2727 -0.9880 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5409 2.2365 -1.2527 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0764 3.4149 -2.8988 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4207 4.4149 -1.5828 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3547 2.1473 -2.0844 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7581 0.9105 -1.4343 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2131 1.4909 -4.3808 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5434 0.1934 -3.4260 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4626 0.4478 -4.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2880 -0.6272 -4.8176 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8049 -1.8338 -2.8503 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8305 -0.7793 -1.8110 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8067 -1.3695 -3.3718 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6344 -2.3924 -4.2977 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0086 -3.8073 -2.8386 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2882 -3.9039 -2.4445 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6293 -2.5174 -0.4060 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3730 -2.3600 -0.9019 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9573 -5.0412 -0.7475 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6521 -4.6885 -1.0904 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0369 -3.8211 1.1989 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5400 -5.5084 1.2400 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8334 -3.1315 1.9482 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2063 -4.8026 1.8929 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2135 -5.4766 3.3812 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6401 -3.7675 3.5018 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1374 -5.1478 4.5673 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5830 -4.6851 5.4676 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9834 -2.2416 5.0174 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4255 -2.8680 4.2691 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5165 -3.5231 7.0058 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9562 -4.1674 6.3193 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6913 -2.4169 7.9999 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6212 -1.2469 7.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3287 -1.5564 5.2261 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7263 -0.8318 6.8349 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0443 -3.7459 6.0616 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4812 -2.9536 7.6699 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0076 -1.4078 6.4762 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6035 -2.2651 4.9157 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7787 -2.8296 5.8304 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7184 -4.3206 5.7824 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3053 -2.5823 8.2337 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1839 -3.9893 8.2009 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3194 -4.6316 9.0862 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3711 -5.8962 6.2888 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6104 -6.6286 7.9013 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9378 -6.1533 7.3778 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7666 -4.0849 6.4423 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6599 -2.8508 7.7772 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3512 -4.4785 8.0824 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0104 3.2643 3.0289 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2575 3.4250 3.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2220 1.6787 4.6341 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9594 0.8554 3.2121 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7012 0.2527 2.4573 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0302 -0.3122 4.1009 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6567 2.3786 3.5971 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1173 1.6669 5.1321 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8022 1.2465 5.0721 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5238 -0.3085 4.7329 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5003 0.1796 3.3959 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3354 1.5376 2.5935 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8293 0.1444 1.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3027 -1.3626 2.3243 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3814 -0.9239 0.0454 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2555 0.6589 0.6288 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8868 -0.4768 2.1212 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1705 -0.8789 0.4276 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6794 -2.6224 2.3878 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9294 -3.0233 0.6600 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3778 -2.7333 0.8984 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2381 -2.4608 2.6260 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8996 -4.8048 2.0375 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5805 -4.9371 0.8908 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4431 -4.9455 3.9587 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1475 -4.4877 3.7148 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1399 -4.8710 1.9611 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1695 -6.1710 3.1446 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9351 -7.3287 3.4807 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5435 -6.7791 2.7812 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1400 -6.5676 0.9934 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8211 -8.2177 1.2985 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8450 -6.9470 0.6093 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 1 0 17 18 2 0 17 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 1 0 32 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 46 48 1 0 21 49 1 0 49 50 1 0 50 51 2 0 50 52 1 0 52 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 64 65 1 0 64 66 1 0 66 67 1 0 1 68 1 0 1 69 1 0 1 70 1 0 2 71 1 0 2 72 1 0 3 73 1 0 3 74 1 0 4 75 1 0 4 76 1 0 5 77 1 0 5 78 1 0 6 79 1 0 6 80 1 0 7 81 1 0 7 82 1 0 8 83 1 0 8 84 1 0 9 85 1 0 9 86 1 0 10 87 1 0 10 88 1 0 11 89 1 0 11 90 1 0 12 91 1 0 12 92 1 0 13 93 1 0 13 94 1 0 14 95 1 0 14 96 1 0 15 97 1 0 15 98 1 0 16 99 1 0 16100 1 0 20101 1 0 20102 1 0 21103 1 1 22104 1 0 22105 1 0 26106 1 0 26107 1 0 27108 1 0 27109 1 0 28110 1 0 28111 1 0 29112 1 0 29113 1 0 30114 1 0 30115 1 0 31116 1 0 31117 1 0 32118 1 0 32119 1 0 33120 1 0 33121 1 0 34122 1 0 34123 1 0 35124 1 0 35125 1 0 36126 1 0 36127 1 0 37128 1 0 37129 1 0 38130 1 0 38131 1 0 39132 1 0 39133 1 0 40134 1 0 40135 1 0 41136 1 0 41137 1 0 42138 1 0 42139 1 0 43140 1 0 43141 1 0 44142 1 0 44143 1 0 45144 1 0 45145 1 0 46146 1 0 47147 1 0 47148 1 0 47149 1 0 48150 1 0 48151 1 0 48152 1 0 52153 1 0 52154 1 0 53155 1 0 53156 1 0 54157 1 0 54158 1 0 55159 1 0 55160 1 0 56161 1 0 56162 1 0 57163 1 0 57164 1 0 58165 1 0 58166 1 0 59167 1 0 59168 1 0 60169 1 0 60170 1 0 61171 1 0 61172 1 0 62173 1 0 62174 1 0 63175 1 0 63176 1 0 64177 1 0 65178 1 0 65179 1 0 65180 1 0 66181 1 0 66182 1 0 67183 1 0 67184 1 0 67185 1 0 M END