HMDB0067018 RDKit 3D TG(i-21:0/i-22:0/i-20:0) 200199 0 0 0 0 0 0 0 0999 V2000 4.8167 -12.2049 -0.7795 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2392 -10.8263 -0.5874 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1552 -9.9317 0.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8302 -10.8659 -0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9445 -11.6144 -0.9936 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5018 -11.6758 -0.5072 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0654 -10.3121 -0.2945 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5286 -10.4004 0.1517 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0547 -8.9946 0.3949 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4935 -8.9327 0.7802 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9570 -7.5152 1.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2500 -6.9123 2.1826 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6218 -5.4615 2.4242 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8642 -5.0023 3.6760 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1132 -3.5309 3.9298 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3981 -3.1062 5.1921 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5609 -1.6145 5.4309 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9174 -0.8369 4.2804 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4640 -1.1361 4.2086 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2110 -0.4455 3.0404 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6763 -0.8096 3.0739 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4927 -0.3251 1.9564 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5627 0.3019 2.0102 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0094 -0.6163 0.6639 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6731 -0.2988 -0.5219 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0696 -1.5899 -1.2569 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0015 -2.4494 -1.4921 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3518 -3.1452 -0.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7702 -3.0327 0.6689 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1976 -4.0427 -0.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1474 -3.4019 -0.4933 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5084 -2.3941 -1.5486 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8787 -1.8517 -1.2768 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0494 -0.9611 -0.0943 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3182 0.3714 -0.2838 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5608 1.2070 0.9470 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9790 2.6031 0.8610 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5145 2.5592 0.5878 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1913 3.8477 0.5037 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2341 4.7199 1.7068 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8943 4.0470 2.8912 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0465 4.8713 4.1017 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1428 5.4444 4.7481 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1719 4.4378 5.2182 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2704 5.2748 5.8747 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3997 4.4633 6.4133 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0676 3.6880 5.2851 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6027 4.6475 4.2446 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2498 2.9021 5.8122 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1262 0.7361 -1.4033 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9793 0.5773 -2.1492 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7765 -0.1150 -3.3132 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7868 -0.7020 -3.8208 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4805 -0.2687 -4.0669 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6839 0.8606 -5.0611 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4994 0.9578 -6.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2846 2.0524 -6.9953 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5097 2.1980 -7.8711 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7279 2.5415 -7.0214 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4550 3.8095 -6.2222 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1776 4.9773 -7.1077 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8362 6.1864 -6.2346 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6050 5.9375 -5.4405 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2077 7.1182 -4.5927 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2672 7.4630 -3.6157 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8587 8.6174 -2.7224 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3703 8.2526 -1.9320 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7716 9.4026 -1.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9823 9.0360 -0.1819 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1754 8.7122 -1.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3361 8.3611 -0.0935 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5751 9.9167 -1.8383 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9231 -12.0831 -0.7505 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5089 -12.6313 -1.7459 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5700 -12.9040 0.0475 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1771 -10.3702 -1.6145 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2191 -10.2007 0.1367 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8196 -9.8989 1.2849 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0855 -8.8631 -0.1489 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8538 -11.3394 0.9604 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4561 -9.8274 0.1404 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2893 -12.6981 -0.9770 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0452 -11.3132 -2.0372 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0657 -12.2551 -1.2887 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4978 -12.3040 0.4025 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0285 -9.6701 -1.1913 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4767 -9.8237 0.5443 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1235 -10.9059 -0.6316 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5361 -11.0132 1.0709 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9080 -8.3962 -0.5276 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3832 -8.5350 1.1516 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6049 -9.4482 1.7829 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1303 -9.5106 0.1029 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0627 -7.5842 1.1997 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8541 -6.9326 0.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5558 -7.4933 3.0977 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1698 -7.0042 2.0773 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4012 -4.8276 1.5557 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7065 -5.3910 2.6303 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2916 -5.6145 4.5100 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7870 -5.2459 3.6294 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9149 -2.9137 3.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2151 -3.4419 4.1673 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9531 -3.5971 6.0428 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3680 -3.4553 5.2433 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1804 -1.3084 6.4151 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6394 -1.3952 5.3929 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5151 -1.0012 3.3965 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0297 0.2453 4.5628 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0028 -0.8387 5.1751 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2288 -2.2164 4.0945 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2614 -0.6525 2.0893 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1414 0.6359 3.2569 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7523 -1.9139 3.1103 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1210 -0.4876 4.0672 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6877 0.1040 -0.1495 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7462 -2.1205 -0.5062 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7124 -1.3538 -2.0943 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2791 -4.8413 0.0978 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2656 -4.5683 -1.6468 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2175 -2.9409 0.5097 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9045 -4.2113 -0.5183 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8256 -1.5068 -1.4844 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5076 -2.9007 -2.5121 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5997 -2.7190 -1.1098 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3054 -1.3209 -2.1628 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8087 -1.4118 0.8725 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1327 -0.6871 -0.0579 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2290 0.2040 -0.4272 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7800 0.8824 -1.1464 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1605 0.6990 1.8311 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6729 1.2633 1.1254 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5364 3.2312 0.1282 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1798 3.0722 1.8607 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4302 2.0888 -0.4505 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0497 1.8054 1.2428 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2367 3.7329 0.1172 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3312 4.4565 -0.2981 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8863 5.5987 1.4560 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 5.1607 1.9714 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8940 3.6612 2.6051 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3230 3.1099 3.1775 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6573 4.2697 4.8401 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7355 5.7386 3.8521 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6947 6.1908 4.1391 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1357 6.0182 5.6815 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6321 3.9816 4.3037 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7768 3.6560 5.8640 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7685 5.8619 6.6791 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6385 5.9807 5.1053 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0830 3.7342 7.1947 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1637 5.1620 6.8108 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3177 3.0151 4.8462 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2924 4.0942 3.5933 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1594 5.4956 4.7181 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8234 5.0978 3.6125 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0922 3.5944 6.0646 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5540 2.1616 5.0359 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9367 2.4163 6.7617 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1252 1.7623 -0.8746 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9580 0.9594 -2.1828 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4470 -1.2111 -4.6354 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3687 -0.2020 -3.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7291 1.8277 -4.5237 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6448 0.7264 -5.5852 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6136 -0.0044 -6.5461 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3602 1.2202 -5.3614 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0767 3.0348 -6.5360 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5521 1.7951 -7.7252 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3834 2.8594 -8.7261 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7259 1.1704 -8.2765 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5458 2.7628 -7.7034 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9824 1.7245 -6.3744 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4028 3.9560 -5.6253 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6699 3.6787 -5.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2529 4.7606 -7.6849 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0277 5.2179 -7.7855 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6090 7.0185 -6.9470 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7225 6.4982 -5.6482 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6429 5.0738 -4.7443 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2104 5.6922 -6.1691 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0179 8.0105 -5.2600 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7489 6.8709 -4.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2084 7.6916 -4.1582 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4816 6.5699 -2.9946 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6110 9.4796 -3.3765 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7121 8.8833 -2.0883 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2005 7.3394 -1.3384 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2275 8.1537 -2.6440 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0819 9.6073 -0.3219 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9693 10.3073 -1.6034 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2041 9.8725 0.5130 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7272 8.1279 0.4364 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9595 7.8377 -1.6648 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1583 7.9729 -0.7308 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0203 7.5856 0.6415 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6506 9.2992 0.4007 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5222 9.6693 -2.3522 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7060 10.7854 -1.1922 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7836 10.0937 -2.6114 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 69 70 1 0 70 71 1 0 70 72 1 0 1 73 1 0 1 74 1 0 1 75 1 0 2 76 1 0 3 77 1 0 3 78 1 0 3 79 1 0 4 80 1 0 4 81 1 0 5 82 1 0 5 83 1 0 6 84 1 0 6 85 1 0 7 86 1 0 7 87 1 0 8 88 1 0 8 89 1 0 9 90 1 0 9 91 1 0 10 92 1 0 10 93 1 0 11 94 1 0 11 95 1 0 12 96 1 0 12 97 1 0 13 98 1 0 13 99 1 0 14100 1 0 14101 1 0 15102 1 0 15103 1 0 16104 1 0 16105 1 0 17106 1 0 17107 1 0 18108 1 0 18109 1 0 19110 1 0 19111 1 0 20112 1 0 20113 1 0 21114 1 0 21115 1 0 25116 1 1 26117 1 0 26118 1 0 30119 1 0 30120 1 0 31121 1 0 31122 1 0 32123 1 0 32124 1 0 33125 1 0 33126 1 0 34127 1 0 34128 1 0 35129 1 0 35130 1 0 36131 1 0 36132 1 0 37133 1 0 37134 1 0 38135 1 0 38136 1 0 39137 1 0 39138 1 0 40139 1 0 40140 1 0 41141 1 0 41142 1 0 42143 1 0 42144 1 0 43145 1 0 43146 1 0 44147 1 0 44148 1 0 45149 1 0 45150 1 0 46151 1 0 46152 1 0 47153 1 0 48154 1 0 48155 1 0 48156 1 0 49157 1 0 49158 1 0 49159 1 0 50160 1 0 50161 1 0 54162 1 0 54163 1 0 55164 1 0 55165 1 0 56166 1 0 56167 1 0 57168 1 0 57169 1 0 58170 1 0 58171 1 0 59172 1 0 59173 1 0 60174 1 0 60175 1 0 61176 1 0 61177 1 0 62178 1 0 62179 1 0 63180 1 0 63181 1 0 64182 1 0 64183 1 0 65184 1 0 65185 1 0 66186 1 0 66187 1 0 67188 1 0 67189 1 0 68190 1 0 68191 1 0 69192 1 0 69193 1 0 70194 1 0 71195 1 0 71196 1 0 71197 1 0 72198 1 0 72199 1 0 72200 1 0 M END