HMDB0066867 RDKit 3D TG(i-21:0/a-25:0/15:0)[rac] 194193 0 0 0 0 0 0 0 0999 V2000 -4.6503 -10.4391 0.1478 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2977 -9.1003 0.4142 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8056 -9.1392 0.2885 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3937 -7.7600 0.5635 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8327 -6.7517 -0.4217 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1425 -7.0608 -1.8479 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5036 -6.0724 -2.7394 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8973 -4.6309 -2.5384 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1038 -3.8225 -3.5415 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3494 -2.3356 -3.4578 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4831 -1.6300 -4.4869 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6033 -0.1425 -4.4728 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6776 0.4755 -5.5334 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2465 0.0346 -5.2599 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7967 0.4426 -3.9082 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0537 1.5583 -3.4141 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0717 -0.4653 -3.1784 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5693 -0.2762 -1.8791 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9136 -1.5734 -1.3945 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7906 -2.7552 -1.7393 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1326 -3.9484 -1.3842 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9347 -4.3634 -0.0805 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4355 -3.5822 0.8216 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2249 -5.5755 0.3616 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3364 -6.4291 -0.7192 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1113 -7.5800 -0.0619 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7110 -8.5179 -1.0531 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6188 -7.8598 -2.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7510 -7.0892 -1.4202 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5615 -6.4839 -2.5125 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7179 -5.6168 -2.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4374 -5.0750 -3.1888 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5673 -4.1413 -2.8526 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2181 -3.6799 -4.1488 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3296 -2.7020 -3.9563 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9318 -2.2974 -5.3065 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0038 -1.2733 -5.0529 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6474 -0.8420 -6.3571 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6936 0.2224 -6.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8422 -0.1944 -5.2903 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8658 0.9244 -5.1872 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4176 1.2778 -6.5422 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2671 2.1492 -4.5465 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4793 -1.4823 -0.0895 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8504 -1.4298 0.3252 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7181 -1.4340 -0.5877 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1481 -1.3841 1.7515 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0475 -0.3557 2.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5811 1.0809 2.0861 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2313 1.2728 2.7236 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2540 2.6770 2.6683 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3288 3.2458 1.2689 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8971 4.6713 1.3606 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9281 5.2876 0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5545 6.6929 0.0909 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9996 6.5785 0.5187 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5409 7.9643 0.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0101 7.9174 1.1676 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1969 6.9983 2.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5354 6.8787 2.9248 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0794 8.0890 3.6229 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0985 8.5215 4.7144 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8013 7.3746 5.6468 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8339 7.8639 6.7099 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4005 6.6838 7.5874 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4663 7.1931 8.6218 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8360 6.2133 9.5422 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0380 7.1301 10.5542 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7051 5.4064 8.9463 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0742 4.5770 7.7828 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3118 -11.2181 0.6048 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4635 -10.6302 -0.9148 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6812 -10.4219 0.7313 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0090 -8.7615 1.4357 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8198 -8.3928 -0.2833 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0556 -9.4522 -0.7358 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2118 -9.8939 0.9854 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4972 -7.7697 0.5514 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0811 -7.4014 1.5726 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7622 -6.6109 -0.2651 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2970 -5.7315 -0.2217 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7504 -8.0635 -2.1324 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2451 -7.1314 -1.9663 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7656 -6.3355 -3.8073 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3796 -6.1739 -2.6202 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9672 -4.4580 -2.7698 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7100 -4.2702 -1.5093 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0166 -4.0490 -3.4176 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4756 -4.1784 -4.5491 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9997 -1.9711 -2.4673 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4254 -2.1497 -3.6338 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7582 -2.0793 -5.4751 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4248 -1.9816 -4.2959 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6586 0.1341 -4.6533 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2493 0.2235 -3.4996 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9709 0.0963 -6.5076 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7602 1.5524 -5.4911 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6363 0.5637 -6.0597 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1321 -1.0246 -5.4885 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7060 0.4540 -2.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2446 0.1823 -1.1643 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0026 -1.6567 -2.0511 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8108 -2.6548 -1.3081 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9445 -2.7387 -2.8488 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6315 -5.3286 1.0606 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9334 -6.1346 1.0236 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9491 -5.8952 -1.4461 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4904 -6.8979 -1.2876 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4945 -8.1309 0.6522 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9503 -7.1082 0.5387 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1668 -9.3927 -0.5434 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8637 -8.9518 -1.6623 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0303 -8.6589 -2.6918 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9931 -7.2278 -2.7011 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3377 -7.7928 -0.7998 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3721 -6.3149 -0.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0168 -7.3300 -3.0906 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9804 -5.9033 -3.2374 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4129 -6.2900 -1.4438 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2719 -4.8311 -1.3756 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9175 -5.9589 -3.7148 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7255 -4.6064 -3.9097 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2897 -3.3151 -2.1851 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3426 -4.7462 -2.2912 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6912 -4.6063 -4.5845 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4681 -3.3582 -4.8753 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0485 -1.8021 -3.4027 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1761 -3.1798 -3.3971 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1383 -1.9291 -5.9909 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4351 -3.2047 -5.7025 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7402 -1.6997 -4.3684 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5426 -0.3886 -4.6024 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2069 -1.7533 -6.7304 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9341 -0.5709 -7.1302 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0469 0.6019 -7.1573 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1832 1.0564 -5.6066 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5234 -0.4343 -4.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3248 -1.0927 -5.7238 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6932 0.5674 -4.5544 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0942 2.3019 -6.8245 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1112 0.5200 -7.2858 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5214 1.2762 -6.5132 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0192 2.8769 -5.3509 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9588 2.6890 -3.8729 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3550 1.9016 -3.9565 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6365 -2.3924 1.9879 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2158 -1.4425 2.3822 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0795 -0.4670 1.8841 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1427 -0.5061 3.3799 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2965 1.7774 2.5560 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5459 1.3029 1.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3245 0.9681 3.8068 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5395 0.6449 2.2204 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4285 3.2983 3.3232 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2641 2.7351 3.1359 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6946 3.2721 0.8545 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9684 2.6508 0.6186 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1612 5.2065 2.0377 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8290 4.6673 1.9274 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1235 5.4555 -0.3016 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4107 4.6876 -0.7800 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9322 7.3003 0.7411 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5243 7.1008 -0.9344 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1601 5.8899 1.3326 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5994 6.1668 -0.3524 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9192 8.5512 1.4350 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5197 8.4858 -0.2457 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3066 8.9629 1.4148 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5810 7.6475 0.2594 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4117 7.1392 3.0776 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9769 5.9526 1.9012 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2912 6.5862 2.1285 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5611 6.0242 3.6205 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2105 8.9438 2.9491 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0588 7.8313 4.0573 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4850 9.3707 5.2644 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1678 8.8390 4.2002 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7448 7.0722 6.1383 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3967 6.4708 5.1393 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9300 8.2997 6.2891 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3817 8.5565 7.3721 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3015 6.1896 8.0341 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9346 5.9623 6.9320 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9303 8.0016 9.2431 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6204 7.7018 8.0462 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5397 5.6491 10.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7720 7.5299 11.2757 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5864 7.9560 9.9876 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3193 6.4942 11.0612 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3035 4.7146 9.7399 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9000 6.1669 8.6859 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3050 3.7190 7.6892 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8916 5.1013 6.7967 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0265 4.0418 7.8472 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 2 0 15 17 1 0 17 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 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 19 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 12 94 1 0 12 95 1 0 13 96 1 0 13 97 1 0 14 98 1 0 14 99 1 0 18100 1 0 18101 1 0 19102 1 6 20103 1 0 20104 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