HMDB0069371 RDKit 3D TG(i-24:0/a-25:0/12:0)[rac] 194193 0 0 0 0 0 0 0 0999 V2000 -3.4678 5.9717 -1.5404 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3697 5.8256 -0.4972 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4706 7.0348 -0.5319 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3455 6.9553 0.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4989 5.7581 0.2562 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6510 5.6925 1.2666 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4677 4.4618 1.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6521 4.2777 1.9312 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2869 2.9627 1.4801 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4995 2.5565 2.2216 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3619 2.3191 3.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3943 1.2965 4.0862 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2078 1.6301 4.2877 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7577 -0.0200 4.2569 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9023 -1.0540 4.6581 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7437 -1.3082 3.7831 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7912 -2.3225 4.4563 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5517 -2.2573 3.8298 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5754 -3.0235 4.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4784 -3.9138 4.9347 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8041 -2.7898 3.3404 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9128 -3.8137 3.5629 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0600 -3.2610 2.7729 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3327 -4.0476 2.7088 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3602 -3.1904 1.9447 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9157 -2.8244 0.5585 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7873 -3.9050 -0.4297 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2833 -3.4457 -1.7431 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8955 -3.0319 -1.9292 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2254 -1.9881 -1.2045 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7193 -0.5512 -1.2762 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8369 0.1949 -0.3205 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0243 1.6302 -0.1216 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3522 2.0936 0.3472 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8946 1.5068 1.5838 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1545 1.5710 2.8397 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7581 2.8701 3.4073 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8998 3.8624 3.6337 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2761 5.0520 4.3078 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2402 6.1235 4.6173 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9350 6.8501 3.5381 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8193 6.1323 2.6004 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7766 7.9900 4.1581 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0019 -1.7258 2.4919 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6617 -1.1636 1.2941 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0154 -0.0977 1.3067 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0407 -1.7892 0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6685 -0.9666 -1.2118 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3313 0.3444 -1.2663 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1202 1.1413 -2.4922 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7566 1.4693 -2.9344 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9105 0.3573 -3.5157 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4507 0.9242 -3.8360 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4120 -0.0019 -4.4491 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2327 -0.5371 -5.7845 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1839 -1.3743 -6.3142 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1062 -2.7219 -5.8417 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5811 -2.8875 -4.4412 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8305 -4.3741 -4.1693 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3592 -4.5512 -2.7737 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5752 -6.0482 -2.5582 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1225 -6.3934 -1.2282 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4800 -5.8367 -0.9054 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5214 -6.3140 -1.8648 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8945 -5.7750 -1.5774 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9413 -4.2864 -1.6472 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3237 -3.7428 -1.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8820 -4.0993 -0.0502 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2875 -4.0678 -2.5074 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7870 -3.4717 -3.8098 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0663 5.8828 -2.5784 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9328 6.9699 -1.4198 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2614 5.2242 -1.3430 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8730 5.7460 0.4851 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7852 4.9128 -0.7129 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0269 7.0957 -1.5330 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0496 7.9622 -0.2900 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2435 7.8715 0.3969 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7799 6.9052 1.5160 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9171 5.8427 -0.7837 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0519 4.8075 0.2918 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2809 5.7310 2.2944 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2569 6.6052 1.1059 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8971 4.4997 -0.0303 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8453 3.5361 1.0894 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4022 5.0986 1.7698 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3519 4.2123 2.9857 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4764 2.1982 1.5644 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5768 3.1433 0.4229 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2627 3.3728 2.0979 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9849 1.6579 1.7775 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1747 3.2999 4.2065 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4011 2.0456 4.0439 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5285 -1.9946 4.7327 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5510 -0.8875 5.7001 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1488 -0.3234 3.7565 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7176 -2.1263 5.5450 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1951 -3.3450 4.3596 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2386 -1.8125 3.7017 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6612 -2.6551 2.2433 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2059 -3.8962 4.6200 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5298 -4.7794 3.2275 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2396 -2.2194 3.1787 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7411 -3.0561 1.7164 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7235 -4.1293 3.7407 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2399 -5.0446 2.2918 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3358 -3.6639 1.9982 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4125 -2.2483 2.5290 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0699 -2.1293 0.5917 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7698 -2.1564 0.1756 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8252 -4.3660 -0.5321 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1823 -4.7784 -0.0771 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9774 -2.6681 -2.2053 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4540 -4.3227 -2.4602 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7945 -2.8172 -3.0557 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2444 -3.9768 -1.8616 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1470 -1.8962 -1.6734 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9249 -2.2380 -0.1621 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5272 -0.1215 -2.2994 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7833 -0.4916 -1.1013 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7716 0.0055 -0.6672 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9933 -0.3064 0.6754 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8541 2.1370 -1.1259 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2027 2.0616 0.5035 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0581 2.0072 -0.5284 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2898 3.2122 0.5116 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9669 1.8523 1.7830 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0796 0.4079 1.3456 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2356 0.9172 2.8625 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7954 1.0648 3.6433 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2697 2.7697 4.4242 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9947 3.4367 2.8052 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6436 3.4101 4.2611 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2495 4.2127 2.6266 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5422 5.4821 3.5406 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6660 4.7340 5.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7221 6.9080 5.2695 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0544 5.7572 5.3400 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1426 7.3870 2.9389 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7094 6.8061 2.3396 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2870 5.2073 2.9176 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2961 5.9434 1.6165 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5123 8.9122 3.6450 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5705 8.0352 5.2635 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8633 7.7551 4.0212 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1278 -1.9576 -0.0323 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5090 -2.7747 -0.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7188 -1.5449 -2.1292 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5616 -0.7362 -0.9939 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0054 1.0065 -0.4078 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4644 0.2386 -1.1274 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7788 2.0862 -2.4757 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5839 0.4954 -3.3383 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7435 2.3101 -3.6947 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1377 1.9130 -2.0864 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7461 -0.4999 -2.8830 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4068 0.0853 -4.4848 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8362 1.3191 -2.8378 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3345 1.8855 -4.4305 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4106 0.5935 -4.4835 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6901 -0.7968 -3.6785 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2503 0.4046 -6.4843 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2640 -0.9808 -6.1425 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7714 -0.7552 -6.4733 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4640 -1.5058 -7.4504 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8217 -3.2569 -6.5544 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8407 -3.3632 -6.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5747 -2.4022 -4.3295 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1412 -2.5823 -3.6613 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1557 -4.8653 -4.2569 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5015 -4.8031 -4.9381 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5802 -4.2551 -2.0581 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2991 -3.9892 -2.6595 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5399 -6.4953 -2.6162 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1448 -6.4948 -3.4061 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2382 -7.5213 -1.2139 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4083 -6.2031 -0.3899 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5133 -4.7604 -0.8299 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7629 -6.2649 0.1017 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2577 -6.0999 -2.9413 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5892 -7.4402 -1.7926 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5693 -6.1809 -2.3792 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2236 -6.1284 -0.5745 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3009 -3.8250 -0.8441 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5428 -3.9288 -2.6083 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2325 -2.6172 -1.3974 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5459 -3.2661 0.3379 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4700 -5.0354 -0.1298 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0732 -4.1897 0.6821 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5538 -5.1353 -2.5776 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2400 -3.5351 -2.2554 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6564 -3.0877 -4.4126 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1784 -2.5728 -3.5870 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2829 -4.2032 -4.4605 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 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 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 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 41 43 1 0 16 44 1 0 44 45 1 0 45 46 2 0 45 47 1 0 47 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 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 65 66 1 0 66 67 1 0 67 68 1 0 67 69 1 0 69 70 1 0 1 71 1 0 1 72 1 0 1 73 1 0 2 74 1 0 2 75 1 0 3 76 1 0 3 77 1 0 4 78 1 0 4 79 1 0 5 80 1 0 5 81 1 0 6 82 1 0 6 83 1 0 7 84 1 0 7 85 1 0 8 86 1 0 8 87 1 0 9 88 1 0 9 89 1 0 10 90 1 0 10 91 1 0 11 92 1 0 11 93 1 0 15 94 1 0 15 95 1 0 16 96 1 6 17 97 1 0 17 98 1 0 21 99 1 0 21100 1 0 22101 1 0 22102 1 0 23103 1 0 23104 1 0 24105 1 0 24106 1 0 25107 1 0 25108 1 0 26109 1 0 26110 1 0 27111 1 0 27112 1 0 28113 1 0 28114 1 0 29115 1 0 29116 1 0 30117 1 0 30118 1 0 31119 1 0 31120 1 0 32121 1 0 32122 1 0 33123 1 0 33124 1 0 34125 1 0 34126 1 0 35127 1 0 35128 1 0 36129 1 0 36130 1 0 37131 1 0 37132 1 0 38133 1 0 38134 1 0 39135 1 0 39136 1 0 40137 1 0 40138 1 0 41139 1 0 42140 1 0 42141 1 0 42142 1 0 43143 1 0 43144 1 0 43145 1 0 47146 1 0 47147 1 0 48148 1 0 48149 1 0 49150 1 0 49151 1 0 50152 1 0 50153 1 0 51154 1 0 51155 1 0 52156 1 0 52157 1 0 53158 1 0 53159 1 0 54160 1 0 54161 1 0 55162 1 0 55163 1 0 56164 1 0 56165 1 0 57166 1 0 57167 1 0 58168 1 0 58169 1 0 59170 1 0 59171 1 0 60172 1 0 60173 1 0 61174 1 0 61175 1 0 62176 1 0 62177 1 0 63178 1 0 63179 1 0 64180 1 0 64181 1 0 65182 1 0 65183 1 0 66184 1 0 66185 1 0 67186 1 0 68187 1 0 68188 1 0 68189 1 0 69190 1 0 69191 1 0 70192 1 0 70193 1 0 70194 1 0 M END