HMDB0071010 RDKit 3D TG(i-24:0/19:0/i-17:0) 191190 0 0 0 0 0 0 0 0999 V2000 -1.8590 -4.3385 -2.6563 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0786 -3.7623 -2.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9313 -2.3461 -1.5704 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2151 -1.8358 -0.8979 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9245 -0.4215 -0.5099 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0416 0.2460 0.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6494 1.6382 0.6292 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5738 2.3321 1.5817 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6756 1.5093 2.8765 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2588 1.2728 3.3955 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5253 2.5038 3.7702 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0464 2.2096 4.1045 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3635 1.7352 2.8453 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0946 1.3915 2.9995 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5165 1.0138 1.5499 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9372 0.6039 1.4582 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3042 0.2683 0.0394 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1295 1.4339 -0.8535 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5433 1.2267 -2.2701 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2687 2.0997 -3.1471 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2271 0.1446 -2.7575 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6613 -0.1227 -4.0384 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1161 -0.0719 -4.3363 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9694 -0.8781 -3.6024 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3157 -0.9440 -4.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5804 -0.2586 -5.0529 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3498 -1.6987 -3.3949 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0400 -1.0796 -2.2372 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7902 0.1560 -2.4953 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1291 1.3923 -2.9193 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1059 1.9113 -1.9125 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4921 3.1321 -2.5449 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4647 3.8054 -1.6386 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1478 4.3291 -0.4062 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1765 4.9887 0.5387 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1868 3.9560 1.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1943 4.4804 2.0172 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2854 5.5462 1.5042 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3223 6.0007 2.6052 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0770 6.6436 3.7096 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1838 7.0139 4.8944 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5882 5.7088 5.4296 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6882 4.7542 5.8080 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0761 3.4748 6.3393 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1726 2.4820 6.6820 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5544 1.2268 7.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6115 0.1849 7.5454 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4364 -0.1828 6.3088 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8836 -1.0697 7.9716 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9477 -1.1789 -4.8278 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5931 -0.8215 -5.1561 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8529 -1.7248 -5.9534 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5293 -2.7684 -6.2552 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5193 -1.5255 -6.4023 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5847 -2.0224 -5.4765 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9799 -1.8149 -6.0819 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0368 -2.3097 -5.1522 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4450 -2.1796 -5.6768 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4433 -2.7049 -4.6363 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8532 -2.6120 -5.1657 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7924 -3.1487 -4.1204 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7792 -2.3891 -2.8201 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7702 -3.0612 -1.8598 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7981 -2.3512 -0.5406 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7156 -2.9359 0.4744 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3464 -4.3624 0.8126 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2665 -4.9365 1.8689 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9213 -6.3592 2.2189 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7200 -4.8843 1.4996 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1000 -4.7403 -3.6570 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3691 -5.1031 -2.0062 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1343 -3.4878 -2.8286 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2482 -4.3599 -1.0777 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0084 -3.9514 -2.6135 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6123 -1.6913 -2.3817 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1238 -2.3167 -0.8048 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4654 -2.5225 -0.1008 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0475 -1.8132 -1.6359 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9519 -0.3422 0.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7573 0.1597 -1.4458 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3091 -0.4129 1.0964 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9236 0.2288 -0.4304 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6231 1.6544 1.0291 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6137 2.2323 -0.3166 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2068 3.3162 1.8634 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5843 2.4097 1.1806 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1615 2.1750 3.6033 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2429 0.6003 2.7800 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7119 0.5621 2.7817 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4408 0.7059 4.3650 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5215 3.3087 3.0339 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9285 2.9642 4.7164 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9831 1.4423 4.9040 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5408 3.1171 4.4682 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3702 2.6311 2.1543 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8339 0.8609 2.3855 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2204 0.4470 3.5754 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7260 2.2182 3.3451 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4659 2.0364 1.0429 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1820 0.2979 1.1350 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5490 1.5015 1.7518 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2128 -0.2112 2.1705 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6419 -0.5866 -0.2542 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3550 -0.1234 0.0789 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0986 1.8534 -0.7958 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7875 2.2570 -0.4573 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2908 0.8554 -4.5932 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4539 1.0001 -4.2085 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2427 -0.3091 -5.4238 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8532 -2.6465 -2.9825 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1080 -2.1235 -4.1306 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2868 -0.8192 -1.4097 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6883 -1.8311 -1.6862 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4471 0.3376 -1.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5771 -0.0697 -3.3077 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9739 2.2051 -2.8282 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7731 1.5340 -3.9124 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5937 2.2033 -0.9688 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3241 1.1508 -1.7583 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2542 3.8926 -2.7819 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9529 2.8706 -3.4854 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9201 4.6074 -2.1665 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7328 3.0101 -1.3825 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9944 5.0132 -0.6658 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6294 3.4804 0.1482 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6765 5.8050 -0.0444 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6900 5.4720 1.3894 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7208 3.0676 1.3850 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6437 3.6015 0.0963 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5910 3.6317 2.4227 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7959 4.8726 2.8641 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8527 6.4251 1.1572 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6214 5.1410 0.6982 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6878 5.1372 2.8921 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6466 6.7550 2.1205 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4694 7.6355 3.2968 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9637 6.1264 4.0563 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3539 7.6146 4.4888 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7255 7.5550 5.6561 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0054 5.9629 6.3584 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8873 5.2516 4.7219 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3088 4.4863 4.9278 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3286 5.2406 6.5739 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5211 3.7380 7.2576 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4214 3.0682 5.5480 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8629 2.8863 7.4203 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6666 2.2156 5.7211 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0164 1.4504 8.1601 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8637 0.7684 6.4898 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3281 0.5383 8.2958 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0819 -1.0240 6.5846 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6843 -0.5950 5.5806 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9646 0.6665 5.8734 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3213 -1.4334 7.0846 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6482 -1.8340 8.2122 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1958 -0.8686 8.8063 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4627 -1.2837 -5.8088 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9831 -2.1901 -4.3744 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7393 -0.4334 -6.5882 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6874 -2.0013 -7.4146 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6140 -1.4543 -4.5196 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4651 -3.1110 -5.3375 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0532 -2.3711 -7.0489 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1750 -0.7509 -6.3178 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7981 -3.3793 -4.9169 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9865 -1.7371 -4.2291 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6996 -1.1663 -5.9948 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5585 -2.8518 -6.5473 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2215 -3.7623 -4.4186 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3999 -2.0451 -3.7242 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0780 -1.5437 -5.3297 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9654 -3.1988 -6.1051 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8312 -3.2470 -4.5063 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5221 -4.2115 -3.8363 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7873 -2.3455 -2.3539 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1215 -1.3249 -2.9549 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7515 -2.9653 -2.3419 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4809 -4.1179 -1.7163 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7701 -2.2912 -0.0856 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0848 -1.2682 -0.6738 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5795 -2.3464 1.4207 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7811 -2.8334 0.1973 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3444 -4.9933 -0.0958 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3235 -4.3278 1.2323 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1500 -4.3250 2.8100 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0962 -6.5283 3.3156 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6041 -7.0991 1.7178 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8712 -6.5519 1.9714 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2423 -5.5473 2.2507 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9438 -5.3328 0.5252 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1785 -3.8748 1.6399 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 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 2 0 25 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 47 48 1 0 47 49 1 0 22 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 67 69 1 0 1 70 1 0 1 71 1 0 1 72 1 0 2 73 1 0 2 74 1 0 3 75 1 0 3 76 1 0 4 77 1 0 4 78 1 0 5 79 1 0 5 80 1 0 6 81 1 0 6 82 1 0 7 83 1 0 7 84 1 0 8 85 1 0 8 86 1 0 9 87 1 0 9 88 1 0 10 89 1 0 10 90 1 0 11 91 1 0 11 92 1 0 12 93 1 0 12 94 1 0 13 95 1 0 13 96 1 0 14 97 1 0 14 98 1 0 15 99 1 0 15100 1 0 16101 1 0 16102 1 0 17103 1 0 17104 1 0 18105 1 0 18106 1 0 22107 1 6 23108 1 0 23109 1 0 27110 1 0 27111 1 0 28112 1 0 28113 1 0 29114 1 0 29115 1 0 30116 1 0 30117 1 0 31118 1 0 31119 1 0 32120 1 0 32121 1 0 33122 1 0 33123 1 0 34124 1 0 34125 1 0 35126 1 0 35127 1 0 36128 1 0 36129 1 0 37130 1 0 37131 1 0 38132 1 0 38133 1 0 39134 1 0 39135 1 0 40136 1 0 40137 1 0 41138 1 0 41139 1 0 42140 1 0 42141 1 0 43142 1 0 43143 1 0 44144 1 0 44145 1 0 45146 1 0 45147 1 0 46148 1 0 46149 1 0 47150 1 0 48151 1 0 48152 1 0 48153 1 0 49154 1 0 49155 1 0 49156 1 0 50157 1 0 50158 1 0 54159 1 0 54160 1 0 55161 1 0 55162 1 0 56163 1 0 56164 1 0 57165 1 0 57166 1 0 58167 1 0 58168 1 0 59169 1 0 59170 1 0 60171 1 0 60172 1 0 61173 1 0 61174 1 0 62175 1 0 62176 1 0 63177 1 0 63178 1 0 64179 1 0 64180 1 0 65181 1 0 65182 1 0 66183 1 0 66184 1 0 67185 1 0 68186 1 0 68187 1 0 68188 1 0 69189 1 0 69190 1 0 69191 1 0 M END