HMDB0067594 RDKit 3D TG(i-21:0/i-22:0/i-18:0) 194193 0 0 0 0 0 0 0 0999 V2000 3.6869 -1.9228 -0.7164 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7544 -0.4104 -0.7838 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2060 0.0282 0.6194 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7899 0.0603 -1.7604 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5805 -0.3978 -3.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3326 0.0149 -3.8391 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1437 1.5093 -3.9842 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8859 1.8107 -4.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6285 3.2447 -5.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3598 4.0138 -3.7443 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1827 5.4672 -4.0632 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8041 6.2363 -2.7786 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7256 7.6790 -3.1223 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3268 8.7013 -2.1488 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0288 8.7338 -1.6065 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6081 7.7008 -0.7524 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9067 7.5135 0.5886 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6882 6.4889 1.4179 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0610 6.3167 2.7742 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8421 5.3772 3.6347 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9262 4.0280 3.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7369 3.1383 3.9400 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8740 3.5005 4.3139 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2434 1.9285 4.3768 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0908 1.1432 5.2431 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3234 -0.1870 4.6469 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9900 -0.1093 3.3716 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2329 0.4191 3.1682 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8709 0.8903 4.1369 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8388 0.4240 1.7598 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9519 -1.0311 1.4319 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5536 -1.4067 0.1317 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5149 -2.9466 0.1064 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1131 -3.4730 0.1247 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3990 -3.0858 -1.1393 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9961 -3.5420 -1.2141 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0265 -2.9201 -0.2559 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8888 -1.4321 -0.5248 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8701 -0.7665 0.3584 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7620 0.7130 -0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2811 1.4473 0.7682 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3017 2.8588 0.2569 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2765 3.7786 0.8779 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7300 3.3702 0.7366 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6002 4.4026 1.4215 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0603 4.0936 1.3372 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5237 4.0412 -0.0868 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9990 3.7286 -0.2004 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2568 5.3302 -0.8246 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3708 1.0896 6.5542 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1427 0.4819 6.6304 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7668 -0.8207 6.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6321 -1.7111 6.5129 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6506 -1.2711 6.6738 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7959 -2.7619 6.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3084 -3.3843 5.3231 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5293 -4.8892 5.4646 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0775 -5.6463 4.2465 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8342 -5.2231 3.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3338 -6.0183 1.7982 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0813 -5.6321 0.5317 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5800 -6.4121 -0.6434 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3193 -6.0624 -1.9010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1739 -4.6182 -2.2289 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8866 -4.1727 -3.4736 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3375 -4.9310 -4.6546 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0449 -4.4970 -5.9465 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4143 -5.3108 -7.0661 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0252 -4.9795 -8.4033 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0826 -5.0187 -7.1474 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0140 -2.1778 0.1255 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6608 -2.3978 -0.5540 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2690 -2.3535 -1.6445 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7391 -0.0318 -0.9796 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4018 0.0001 1.3518 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0386 -0.6062 0.9866 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6308 1.0707 0.5246 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7689 -0.3718 -1.4099 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8968 1.1484 -1.7535 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6782 -1.5273 -3.1351 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4878 -0.0748 -3.7550 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3345 -0.4143 -4.8579 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4759 -0.4546 -3.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9983 1.9076 -4.5618 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0972 2.0417 -3.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8775 1.2324 -5.7420 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0430 1.3279 -4.1922 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5453 3.7244 -5.4702 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8352 3.4313 -5.7790 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4372 3.6440 -3.2972 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2601 3.9039 -3.1156 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1152 5.9467 -4.4522 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3609 5.6631 -4.7786 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1253 5.7793 -2.4084 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5689 6.0837 -1.9903 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0696 7.7283 -3.9592 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6592 7.9988 -3.7060 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4746 9.7175 -2.6769 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0915 8.7699 -1.2852 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7597 8.8791 -2.4788 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2141 9.7342 -1.0447 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6431 8.0928 -0.4376 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8534 6.7321 -1.2133 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1222 7.1257 0.4869 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8494 8.4746 1.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7152 6.8598 1.5429 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6542 5.5016 0.9144 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0249 7.2928 3.3264 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0017 5.9981 2.7055 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9012 5.7540 3.7420 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3803 5.2613 4.6504 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9941 3.4943 2.8578 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4857 4.0077 2.0606 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0853 1.6739 5.3754 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3022 -0.5825 4.3287 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8472 -0.9129 5.2532 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8026 0.9552 1.8342 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1619 0.9704 1.0781 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5775 -1.5092 2.2329 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9222 -1.4545 1.5958 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1027 -0.9782 -0.7672 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6341 -1.1490 0.1724 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0228 -3.2609 1.0384 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0323 -3.3352 -0.7938 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5618 -3.3112 1.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2262 -4.6019 0.0568 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9564 -3.6077 -1.9732 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4929 -2.0075 -1.3943 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9530 -4.6521 -1.0328 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5742 -3.4164 -2.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0420 -3.4031 -0.3879 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3582 -3.1101 0.7868 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6930 -1.2818 -1.5962 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8837 -0.9460 -0.3153 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1135 -0.8281 1.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1255 -1.2473 0.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7380 1.2108 0.0352 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5039 0.6856 -1.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2619 0.9754 0.6065 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0835 1.3822 1.8564 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7446 3.2550 0.4046 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3964 2.7866 -0.8567 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0131 3.9750 1.9281 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2002 4.7722 0.3433 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8350 2.4388 1.3132 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9933 3.2239 -0.3032 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2611 4.5276 2.4684 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4592 5.4160 0.9510 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5877 4.9808 1.7979 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3624 3.2159 1.9272 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9892 3.2369 -0.6203 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1765 3.3671 -1.2336 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6425 4.5800 0.0254 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1943 2.8734 0.5060 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0786 5.5223 -1.5437 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2127 6.2103 -0.1495 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3194 5.3062 -1.4192 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1907 2.1873 6.8241 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0639 0.7119 7.3729 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2174 -0.8077 5.8413 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1258 -0.9395 7.6382 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8936 -2.9878 6.6656 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3488 -3.2680 7.4870 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9457 -2.9867 4.4973 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7232 -3.1613 5.0589 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0225 -5.2806 6.3485 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6372 -5.0091 5.6227 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1298 -6.7394 4.4079 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0175 -5.4038 4.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6301 -4.1616 2.8252 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9184 -5.3583 3.1430 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7562 -5.8335 1.6854 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4549 -7.0852 2.0459 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1501 -5.8702 0.7160 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9206 -4.5315 0.4332 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7411 -7.4964 -0.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4968 -6.1959 -0.8212 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4040 -6.3065 -1.7067 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0348 -6.7579 -2.7222 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5786 -4.0284 -1.3954 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0832 -4.3486 -2.2801 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9762 -4.2360 -3.3974 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6653 -3.0882 -3.6853 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2574 -4.6753 -4.8327 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5092 -5.9987 -4.5132 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9189 -3.4364 -6.1577 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1124 -4.7391 -5.8902 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4901 -6.4003 -6.8787 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4467 -3.9420 -8.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2427 -4.9960 -9.1674 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8573 -5.6839 -8.6220 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4517 -5.0248 -8.1901 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2456 -3.9772 -6.7683 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6817 -5.7307 -6.5757 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 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 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 2 0 28 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 47 48 1 0 47 49 1 0 25 50 1 0 50 51 1 0 51 52 1 0 52 53 2 0 52 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 68 69 1 0 68 70 1 0 1 71 1 0 1 72 1 0 1 73 1 0 2 74 1 0 3 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 15100 1 0 15101 1 0 16102 1 0 16103 1 0 17104 1 0 17105 1 0 18106 1 0 18107 1 0 19108 1 0 19109 1 0 20110 1 0 20111 1 0 21112 1 0 21113 1 0 25114 1 1 26115 1 0 26116 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 41140 1 0 42141 1 0 42142 1 0 43143 1 0 43144 1 0 44145 1 0 44146 1 0 45147 1 0 45148 1 0 46149 1 0 46150 1 0 47151 1 0 48152 1 0 48153 1 0 48154 1 0 49155 1 0 49156 1 0 49157 1 0 50158 1 0 50159 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 67187 1 0 68188 1 0 69189 1 0 69190 1 0 69191 1 0 70192 1 0 70193 1 0 70194 1 0 M END