HMDB0110717 RDKit 3D TG(i-19:0/19:0/19:0) 182181 0 0 0 0 0 0 0 0999 V2000 -3.1455 3.3531 -2.2977 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7322 3.8157 -2.0509 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9576 3.9067 -3.3505 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4695 4.3342 -3.1226 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1413 4.4828 -4.4731 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5479 4.9236 -4.3696 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5477 4.0252 -3.7501 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7752 2.7567 -4.5794 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8786 1.9116 -3.9512 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1905 0.7673 -4.8988 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3543 -0.0790 -4.4227 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6763 -1.0608 -5.5382 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8711 -1.8866 -5.3269 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9705 -2.9340 -4.3036 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0708 -4.1317 -4.5619 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3105 -5.2576 -3.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9857 -5.1251 -2.1953 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4618 -5.0402 -2.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0155 -4.9656 -0.6485 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7775 -4.4406 0.1893 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8020 -5.4617 -0.2374 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2144 -5.4673 1.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5427 -4.2416 1.5220 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2394 -2.9946 1.1617 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1136 -2.9061 -0.2438 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5734 -1.9704 -1.0968 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 -1.0446 -0.5683 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2901 -1.9487 -2.5535 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3156 -3.0654 -2.8802 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8814 -2.9597 -4.3297 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1289 -1.7203 -4.6277 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2274 -1.5309 -4.1132 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6205 -1.6329 -2.7213 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0381 -0.8406 -1.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1292 0.6619 -1.7296 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6202 1.1904 -0.5002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0229 0.7130 0.7956 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8061 1.2550 1.9964 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8495 2.7404 2.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6153 3.1878 3.3171 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6782 4.6767 3.3904 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4031 5.1898 4.5682 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9014 4.8171 5.9152 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4683 5.2309 6.1863 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2010 3.4313 6.3754 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2126 -4.4464 2.8764 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8911 -4.5147 3.2703 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0347 -4.4053 2.3347 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4940 -4.6949 4.6643 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1315 -3.3530 5.2986 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9475 -2.6737 4.4362 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2754 -1.3717 5.0774 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1655 -0.4254 4.4188 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5712 -0.6737 4.0938 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9204 -1.8056 3.1775 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4529 -1.7631 2.9041 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8178 -2.9461 2.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1589 -2.9296 0.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4397 -1.9216 -0.3305 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7203 -1.9222 -1.0282 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0328 -1.5851 -0.5530 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4146 -0.2230 -0.1747 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9120 0.5094 0.9667 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3480 -0.0063 2.3196 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8664 0.0649 2.4627 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1552 -0.4488 3.8707 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9107 4.0897 -1.9659 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3519 2.4064 -1.7269 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3428 3.2079 -3.3873 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8229 4.8982 -1.7004 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2194 3.2791 -1.2484 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9483 2.8587 -3.7671 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4809 4.5371 -4.0918 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9586 3.5538 -2.5073 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4307 5.3273 -2.6100 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5548 5.2527 -5.0207 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9942 3.5514 -5.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9144 5.1088 -5.4348 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5977 5.9688 -3.9273 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3646 3.7559 -2.7061 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5313 4.5661 -3.7609 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0591 2.9939 -5.6081 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8171 2.1963 -4.5803 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7837 2.5738 -3.9416 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6210 1.5201 -2.9679 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4135 1.1357 -5.9201 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3088 0.0842 -4.9974 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2435 0.5521 -4.2136 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0832 -0.5992 -3.4920 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6955 -0.5021 -6.5031 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7839 -1.7565 -5.6225 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7855 -1.1894 -5.1709 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1318 -2.3750 -6.3405 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6516 -2.5359 -3.2887 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0419 -3.2461 -4.1736 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0187 -3.7272 -4.4445 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2054 -4.4983 -5.5905 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7876 -6.1623 -4.0645 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3979 -5.5377 -3.7164 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3315 -5.9712 -1.5918 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4534 -4.1822 -1.8076 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1494 -4.1309 -2.6361 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0414 -5.9139 -2.5848 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8947 -5.9037 1.8014 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3888 -6.2631 0.9786 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5285 -4.1713 0.9713 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6443 -2.0848 1.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2674 -2.9056 1.5003 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2007 -2.0112 -3.1687 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8528 -0.9477 -2.7802 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9035 -4.0276 -2.8477 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5641 -3.1582 -2.1367 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7668 -3.1199 -4.9574 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2168 -3.8384 -4.5037 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0374 -1.6930 -5.7702 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7281 -0.7866 -4.4363 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8782 -2.3075 -4.6768 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6415 -0.5775 -4.6107 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6284 -2.7120 -2.4137 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7605 -1.4086 -2.7137 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7449 -1.0645 -0.7290 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9276 -1.1393 -1.2330 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3023 1.0973 -2.6239 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1831 0.9904 -1.6430 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6536 0.7221 -0.5335 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8080 2.2636 -0.5374 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0439 0.9285 0.9141 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1946 -0.4042 0.8523 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5071 0.7772 2.9296 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8691 0.9164 1.8178 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4235 3.1251 1.1944 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1855 3.1202 2.1274 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0877 2.7789 4.2182 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6282 2.7652 3.3149 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2526 5.0065 2.4621 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6769 5.1481 3.2330 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4846 4.8444 4.5253 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4769 6.3148 4.4816 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4892 5.4884 6.6564 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3524 6.2916 5.9640 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2609 4.5480 5.7217 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3403 5.0833 7.2986 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9091 2.8877 5.7138 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2896 2.7983 6.5592 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7046 3.4317 7.3944 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2784 -5.1796 5.2767 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4104 -5.3237 4.7185 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0307 -2.7532 5.3633 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3033 -3.4916 6.2978 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7707 -3.3705 4.3186 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4292 -2.4289 3.4680 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2746 -0.8920 5.3532 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7016 -1.6235 6.1066 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6582 -0.1241 3.4284 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1496 0.5371 5.0543 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2137 -0.8136 5.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9980 0.2940 3.6793 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4439 -1.7012 2.1922 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7040 -2.7633 3.6578 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9405 -1.8479 3.8786 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6956 -0.7905 2.4603 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9091 -2.9986 1.9529 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4494 -3.8675 2.5666 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0231 -3.0556 0.8218 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4043 -3.9555 0.2381 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2142 -0.9133 0.1598 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5838 -1.9591 -1.0997 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5561 -1.4902 -2.1136 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8207 -3.0526 -1.3882 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7838 -1.8869 -1.3892 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3451 -2.3560 0.2349 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5677 -0.2642 -0.0449 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3842 0.4308 -1.1288 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8220 0.6931 1.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3430 1.5619 0.9268 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9216 0.5572 3.1671 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1149 -1.0735 2.4673 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3713 -0.6404 1.7932 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2376 1.1028 2.4259 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7953 0.3151 4.6197 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5857 -1.3651 4.1154 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2389 -0.5787 4.0439 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 1 0 26 27 2 0 26 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 43 45 1 0 23 46 1 0 46 47 1 0 47 48 2 0 47 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 1 67 1 0 1 68 1 0 1 69 1 0 2 70 1 0 2 71 1 0 3 72 1 0 3 73 1 0 4 74 1 0 4 75 1 0 5 76 1 0 5 77 1 0 6 78 1 0 6 79 1 0 7 80 1 0 7 81 1 0 8 82 1 0 8 83 1 0 9 84 1 0 9 85 1 0 10 86 1 0 10 87 1 0 11 88 1 0 11 89 1 0 12 90 1 0 12 91 1 0 13 92 1 0 13 93 1 0 14 94 1 0 14 95 1 0 15 96 1 0 15 97 1 0 16 98 1 0 16 99 1 0 17100 1 0 17101 1 0 18102 1 0 18103 1 0 22104 1 0 22105 1 0 23106 1 6 24107 1 0 24108 1 0 28109 1 0 28110 1 0 29111 1 0 29112 1 0 30113 1 0 30114 1 0 31115 1 0 31116 1 0 32117 1 0 32118 1 0 33119 1 0 33120 1 0 34121 1 0 34122 1 0 35123 1 0 35124 1 0 36125 1 0 36126 1 0 37127 1 0 37128 1 0 38129 1 0 38130 1 0 39131 1 0 39132 1 0 40133 1 0 40134 1 0 41135 1 0 41136 1 0 42137 1 0 42138 1 0 43139 1 0 44140 1 0 44141 1 0 44142 1 0 45143 1 0 45144 1 0 45145 1 0 49146 1 0 49147 1 0 50148 1 0 50149 1 0 51150 1 0 51151 1 0 52152 1 0 52153 1 0 53154 1 0 53155 1 0 54156 1 0 54157 1 0 55158 1 0 55159 1 0 56160 1 0 56161 1 0 57162 1 0 57163 1 0 58164 1 0 58165 1 0 59166 1 0 59167 1 0 60168 1 0 60169 1 0 61170 1 0 61171 1 0 62172 1 0 62173 1 0 63174 1 0 63175 1 0 64176 1 0 64177 1 0 65178 1 0 65179 1 0 66180 1 0 66181 1 0 66182 1 0 M END